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 1ho3_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGGDSA TKSNFTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.854 176.870 -0.027 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 1 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 2 P HA 0.035 nan 4.420 nan 0.000 0.267 2 P C -1.153 176.113 177.300 -0.057 0.000 1.201 2 P CA -0.133 62.941 63.100 -0.044 0.000 0.775 2 P CB 0.327 31.998 31.700 -0.047 0.000 0.854 3 N N 2.787 121.444 118.700 -0.072 0.000 2.527 3 N HA 0.209 4.949 4.740 0.001 0.000 0.236 3 N C -0.586 174.846 175.510 -0.130 0.000 0.999 3 N CA -0.169 52.827 53.050 -0.089 0.000 0.935 3 N CB 0.336 38.770 38.487 -0.089 0.000 1.132 3 N HN 0.228 nan 8.380 nan 0.000 0.511 4 I N 1.792 122.292 120.570 -0.116 0.000 2.331 4 I HA 0.188 4.358 4.170 0.001 0.000 0.292 4 I C 0.772 176.799 176.117 -0.149 0.000 0.998 4 I CA -0.277 60.939 61.300 -0.141 0.000 1.267 4 I CB 0.861 38.805 38.000 -0.094 0.000 1.386 4 I HN 0.127 nan 8.210 nan 0.000 0.476 5 T N 7.531 121.943 114.554 -0.238 0.000 2.806 5 T HA 0.559 4.909 4.350 0.001 0.000 0.290 5 T C 0.338 175.005 174.700 -0.056 0.000 0.966 5 T CA -0.241 61.749 62.100 -0.183 0.000 1.060 5 T CB 0.966 69.636 68.868 -0.330 0.000 0.927 5 T HN 0.255 nan 8.240 nan 0.000 0.485 6 I N 4.420 124.988 120.570 -0.004 0.000 2.354 6 I HA 0.327 4.498 4.170 0.001 0.000 0.286 6 I C -0.366 175.791 176.117 0.066 0.000 1.007 6 I CA -0.643 60.679 61.300 0.038 0.000 1.167 6 I CB 1.068 39.081 38.000 0.021 0.000 1.320 6 I HN 0.338 nan 8.210 nan 0.000 0.458 7 L N 6.338 127.624 121.223 0.104 0.000 2.257 7 L HA 0.610 4.950 4.340 0.001 0.000 0.290 7 L C 0.366 177.286 176.870 0.083 0.000 1.044 7 L CA -0.441 54.461 54.840 0.102 0.000 0.810 7 L CB 1.378 43.519 42.059 0.137 0.000 1.193 7 L HN 0.612 nan 8.230 nan 0.000 0.425 8 A N 1.855 124.712 122.820 0.062 0.000 2.312 8 A HA 0.621 4.941 4.320 0.001 0.000 0.326 8 A C 0.656 178.264 177.584 0.040 0.000 1.172 8 A CA -0.230 51.837 52.037 0.051 0.000 0.821 8 A CB 0.953 19.976 19.000 0.037 0.000 1.166 8 A HN 0.804 nan 8.150 nan 0.000 0.493 9 T N -1.368 113.201 114.554 0.025 0.000 3.058 9 T HA 0.533 4.883 4.350 0.001 0.000 0.278 9 T C 0.975 175.645 174.700 -0.050 0.000 0.974 9 T CA 1.076 63.169 62.100 -0.012 0.000 0.893 9 T CB -0.287 68.564 68.868 -0.030 0.000 1.138 9 T HN 2.531 nan 8.240 nan 0.000 0.529 10 G N 0.807 109.593 108.800 -0.024 0.000 2.594 10 G HA2 0.382 4.343 3.960 0.001 0.000 0.217 10 G HA3 0.382 4.343 3.960 0.001 0.000 0.217 10 G C 0.423 175.314 174.900 -0.016 0.000 1.163 10 G CA 0.131 45.218 45.100 -0.022 0.000 1.074 10 G HN 1.995 nan 8.290 nan 0.000 0.589 11 G N -2.659 106.128 108.800 -0.021 0.000 2.829 11 G HA2 0.195 4.155 3.960 0.001 0.000 0.628 11 G HA3 0.195 4.155 3.960 0.001 0.000 0.628 11 G C 0.883 175.806 174.900 0.038 0.000 1.412 11 G CA 0.809 45.916 45.100 0.011 0.000 0.864 11 G HN 1.919 nan 8.290 nan 0.000 0.544 12 T N 0.342 114.929 114.554 0.055 0.000 2.833 12 T HA -0.149 4.201 4.350 0.001 0.000 0.269 12 T C 2.571 177.297 174.700 0.043 0.000 1.054 12 T CA 1.884 64.013 62.100 0.049 0.000 1.135 12 T CB -0.231 68.660 68.868 0.038 0.000 0.869 12 T HN 0.868 nan 8.240 nan 0.000 0.466 13 I N 1.327 121.929 120.570 0.052 0.000 2.479 13 I HA -0.127 4.043 4.170 0.001 0.000 0.258 13 I C 1.419 177.561 176.117 0.042 0.000 1.165 13 I CA 0.937 62.267 61.300 0.051 0.000 1.422 13 I CB -0.202 37.834 38.000 0.059 0.000 1.087 13 I HN 0.156 nan 8.210 nan 0.000 0.441 14 A N -0.107 122.736 122.820 0.038 0.000 2.985 14 A HA 0.789 5.109 4.320 0.001 0.000 0.303 14 A C 0.350 177.955 177.584 0.035 0.000 1.048 14 A CA 0.229 52.286 52.037 0.034 0.000 1.016 14 A CB -0.658 18.360 19.000 0.030 0.000 1.118 14 A HN 0.449 nan 8.150 nan 0.000 0.529 15 G N -1.648 107.175 108.800 0.038 0.000 2.556 15 G HA2 0.581 4.542 3.960 0.001 0.000 0.294 15 G HA3 0.581 4.542 3.960 0.001 0.000 0.294 15 G C -0.205 174.726 174.900 0.051 0.000 1.516 15 G CA 0.385 45.513 45.100 0.047 0.000 0.824 15 G HN 0.921 nan 8.290 nan 0.000 0.535 16 G N -0.891 107.947 108.800 0.064 0.000 3.382 16 G HA2 0.838 4.798 3.960 0.001 0.000 0.183 16 G HA3 0.838 4.798 3.960 0.001 0.000 0.183 16 G C 0.484 175.463 174.900 0.132 0.000 1.246 16 G CA 0.679 45.822 45.100 0.071 0.000 0.828 16 G HN 1.788 nan 8.290 nan 0.000 0.728 17 G N -0.796 108.072 108.800 0.113 0.000 3.064 17 G HA2 0.402 4.362 3.960 0.001 0.000 0.151 17 G HA3 0.402 4.362 3.960 0.001 0.000 0.151 17 G C 0.294 175.239 174.900 0.076 0.000 1.489 17 G CA 1.386 46.564 45.100 0.130 0.000 1.066 17 G HN 0.683 nan 8.290 nan 0.000 0.740 18 D N -1.111 119.331 120.400 0.069 0.000 2.001 18 D HA 0.134 4.774 4.640 0.001 0.000 0.348 18 D C 0.923 177.246 176.300 0.038 0.000 1.074 18 D CA 1.205 55.231 54.000 0.044 0.000 0.928 18 D CB 0.393 41.215 40.800 0.036 0.000 1.823 18 D HN 0.659 nan 8.370 nan 0.000 0.540 19 S N -0.590 115.136 115.700 0.044 0.000 2.685 19 S HA 0.713 5.183 4.470 0.001 0.000 0.282 19 S C 0.768 175.388 174.600 0.033 0.000 1.159 19 S CA -0.169 58.050 58.200 0.033 0.000 0.833 19 S CB 1.686 64.903 63.200 0.028 0.000 1.151 19 S HN 0.217 nan 8.310 nan 0.000 0.485 20 A N 0.652 123.485 122.820 0.022 0.000 1.970 20 A HA 0.152 4.473 4.320 0.001 0.000 0.216 20 A C 1.938 179.533 177.584 0.018 0.000 1.170 20 A CA 1.741 53.786 52.037 0.014 0.000 0.645 20 A CB -1.544 17.459 19.000 0.006 0.000 0.816 20 A HN 0.823 nan 8.150 nan 0.000 0.447 21 T N 0.395 114.962 114.554 0.023 0.000 2.737 21 T HA 0.004 4.355 4.350 0.001 0.000 0.265 21 T C 0.823 175.549 174.700 0.044 0.000 1.038 21 T CA 1.556 63.671 62.100 0.026 0.000 1.144 21 T CB -0.189 68.692 68.868 0.022 0.000 0.866 21 T HN 0.786 nan 8.240 nan 0.000 0.434 22 K N 0.705 121.140 120.400 0.057 0.000 2.508 22 K HA 0.652 4.973 4.320 0.001 0.000 0.260 22 K C -1.442 175.229 176.600 0.120 0.000 0.949 22 K CA -0.947 55.395 56.287 0.092 0.000 0.834 22 K CB 2.313 34.853 32.500 0.066 0.000 1.365 22 K HN 0.136 nan 8.250 nan 0.000 0.437 23 S N 0.485 116.312 115.700 0.212 0.000 2.556 23 S HA 0.389 4.860 4.470 0.001 0.000 0.271 23 S C -1.072 173.673 174.600 0.242 0.000 1.135 23 S CA -1.110 57.242 58.200 0.254 0.000 0.858 23 S CB 1.140 64.524 63.200 0.306 0.000 1.114 23 S HN 0.625 nan 8.310 nan 0.000 0.468 24 N N 1.988 120.759 118.700 0.119 0.000 3.170 24 N HA 0.274 5.014 4.740 0.001 0.000 0.305 24 N C -0.833 174.654 175.510 -0.037 0.000 1.499 24 N CA -0.259 52.746 53.050 -0.074 0.000 1.110 24 N CB -0.189 38.267 38.487 -0.051 0.000 1.390 24 N HN 0.659 nan 8.380 nan 0.000 0.508 25 F N -0.068 119.884 119.950 0.004 0.000 2.538 25 F HA 0.253 4.781 4.527 0.001 0.000 0.371 25 F C 1.596 177.398 175.800 0.003 0.000 1.087 25 F CA -0.800 57.204 58.000 0.006 0.000 1.250 25 F CB 0.045 39.051 39.000 0.009 0.000 1.110 25 F HN 0.015 nan 8.300 nan 0.000 0.570 26 T N -0.150 114.470 114.554 0.109 0.000 3.447 26 T HA 0.277 4.627 4.350 0.001 0.000 0.218 26 T C 1.048 175.785 174.700 0.062 0.000 0.972 26 T CA 1.040 63.163 62.100 0.037 0.000 1.264 26 T CB -0.157 68.713 68.868 0.004 0.000 1.284 26 T HN 0.696 nan 8.240 nan 0.000 0.361 27 V N -1.804 118.141 119.914 0.052 0.000 3.161 27 V HA 0.758 4.878 4.120 0.001 0.000 0.228 27 V C 0.868 176.984 176.094 0.036 0.000 1.415 27 V CA 0.538 62.861 62.300 0.038 0.000 1.285 27 V CB 0.195 32.024 31.823 0.011 0.000 1.100 27 V HN 0.924 nan 8.190 nan 0.000 0.478 28 G N -0.981 107.839 108.800 0.034 0.000 2.911 28 G HA2 0.666 4.627 3.960 0.001 0.000 0.299 28 G HA3 0.666 4.627 3.960 0.001 0.000 0.299 28 G C -0.634 174.287 174.900 0.036 0.000 1.283 28 G CA 0.109 45.227 45.100 0.030 0.000 0.805 28 G HN 0.029 nan 8.290 nan 0.000 0.548 29 K N -1.435 118.983 120.400 0.030 0.000 2.338 29 K HA 0.198 4.519 4.320 0.001 0.000 0.127 29 K C -1.036 175.580 176.600 0.025 0.000 1.697 29 K CA 0.135 56.440 56.287 0.030 0.000 1.017 29 K CB 0.153 32.678 32.500 0.041 0.000 1.704 29 K HN 0.878 nan 8.250 nan 0.000 0.384 30 V N -0.887 119.041 119.914 0.022 0.000 3.106 30 V HA 0.563 4.684 4.120 0.001 0.000 0.280 30 V C 0.591 176.696 176.094 0.019 0.000 1.525 30 V CA -0.064 62.248 62.300 0.020 0.000 0.999 30 V CB 1.813 33.650 31.823 0.023 0.000 1.186 30 V HN 0.256 nan 8.190 nan 0.000 0.448 31 G N 2.095 110.905 108.800 0.017 0.000 2.326 31 G HA2 0.214 4.175 3.960 0.001 0.000 0.232 31 G HA3 0.214 4.175 3.960 0.001 0.000 0.232 31 G C 1.024 175.935 174.900 0.019 0.000 1.559 31 G CA 1.009 46.119 45.100 0.016 0.000 1.031 31 G HN 1.340 nan 8.290 nan 0.000 0.498 32 V N -1.371 118.554 119.914 0.018 0.000 2.743 32 V HA 0.127 4.247 4.120 0.001 0.000 0.237 32 V C 2.559 178.664 176.094 0.019 0.000 1.113 32 V CA 1.439 63.751 62.300 0.020 0.000 1.141 32 V CB -0.193 31.642 31.823 0.019 0.000 0.873 32 V HN 0.500 nan 8.190 nan 0.000 0.486 33 E N 1.376 121.586 120.200 0.016 0.000 2.086 33 E HA -0.240 4.110 4.350 0.001 0.000 0.200 33 E C 2.005 178.616 176.600 0.018 0.000 1.012 33 E CA 1.854 58.264 56.400 0.016 0.000 0.812 33 E CB -0.741 28.967 29.700 0.013 0.000 0.743 33 E HN 0.687 nan 8.360 nan 0.000 0.453 34 N N 0.591 119.303 118.700 0.019 0.000 2.091 34 N HA -0.177 4.564 4.740 0.001 0.000 0.193 34 N C 1.174 176.700 175.510 0.025 0.000 1.021 34 N CA 0.841 53.904 53.050 0.021 0.000 0.862 34 N CB -0.225 38.274 38.487 0.021 0.000 1.018 34 N HN 0.120 nan 8.380 nan 0.000 0.429 35 L N 0.898 122.137 121.223 0.027 0.000 2.855 35 L HA 0.098 4.438 4.340 0.001 0.000 0.245 35 L C 1.127 178.016 176.870 0.031 0.000 1.276 35 L CA 0.306 55.165 54.840 0.031 0.000 1.118 35 L CB 0.029 42.107 42.059 0.032 0.000 1.444 35 L HN -0.085 nan 8.230 nan 0.000 0.440 36 V N -2.558 117.374 119.914 0.029 0.000 3.119 36 V HA 0.069 4.190 4.120 0.001 0.000 0.245 36 V C 1.608 177.720 176.094 0.030 0.000 1.598 36 V CA 0.131 62.448 62.300 0.029 0.000 1.116 36 V CB 0.226 32.061 31.823 0.020 0.000 0.981 36 V HN 0.338 nan 8.190 nan 0.000 0.430 37 N N 1.763 120.478 118.700 0.026 0.000 2.300 37 N HA 0.016 4.756 4.740 0.001 0.000 0.179 37 N C 1.860 177.386 175.510 0.027 0.000 1.016 37 N CA 1.464 54.528 53.050 0.024 0.000 0.876 37 N CB -0.080 38.419 38.487 0.019 0.000 0.979 37 N HN 0.491 nan 8.380 nan 0.000 0.432 38 A N 0.894 123.732 122.820 0.030 0.000 1.972 38 A HA -0.031 4.289 4.320 0.001 0.000 0.219 38 A C 1.163 178.769 177.584 0.038 0.000 1.169 38 A CA 0.958 53.014 52.037 0.032 0.000 0.635 38 A CB -0.157 18.863 19.000 0.034 0.000 0.810 38 A HN 0.094 nan 8.150 nan 0.000 0.446 39 V N 1.218 121.161 119.914 0.048 0.000 2.205 39 V HA 0.161 4.282 4.120 0.001 0.000 0.263 39 V C -1.667 174.465 176.094 0.063 0.000 1.138 39 V CA -0.765 61.574 62.300 0.064 0.000 1.059 39 V CB 0.627 32.510 31.823 0.099 0.000 1.232 39 V HN 0.360 nan 8.190 nan 0.000 0.469 40 P HA -0.174 nan 4.420 nan 0.000 0.223 40 P C 0.969 178.300 177.300 0.052 0.000 1.144 40 P CA 1.040 64.163 63.100 0.040 0.000 0.783 40 P CB 0.505 32.221 31.700 0.025 0.000 0.771 41 Q N -0.510 119.329 119.800 0.066 0.000 2.369 41 Q HA 0.021 4.362 4.340 0.001 0.000 0.206 41 Q C 2.322 178.429 176.000 0.177 0.000 0.963 41 Q CA 0.703 56.563 55.803 0.094 0.000 0.894 41 Q CB -0.893 27.861 28.738 0.025 0.000 0.965 41 Q HN 0.295 nan 8.270 nan 0.000 0.475 42 L N 0.456 121.776 121.223 0.162 0.000 2.012 42 L HA -0.249 4.091 4.340 0.001 0.000 0.210 42 L C 1.970 178.877 176.870 0.063 0.000 1.073 42 L CA 1.397 56.307 54.840 0.115 0.000 0.748 42 L CB -0.469 41.631 42.059 0.068 0.000 0.891 42 L HN 0.235 nan 8.230 nan 0.000 0.431 43 K N -0.102 120.328 120.400 0.051 0.000 2.293 43 K HA -0.240 4.080 4.320 0.001 0.000 0.204 43 K C 1.351 177.970 176.600 0.032 0.000 1.045 43 K CA 1.692 57.998 56.287 0.031 0.000 0.933 43 K CB -0.262 32.254 32.500 0.027 0.000 0.736 43 K HN 0.354 nan 8.250 nan 0.000 0.463 44 D N 0.195 120.627 120.400 0.053 0.000 2.289 44 D HA -0.022 4.618 4.640 0.001 0.000 0.207 44 D C 1.628 177.953 176.300 0.041 0.000 0.966 44 D CA 0.652 54.682 54.000 0.050 0.000 0.868 44 D CB 0.206 41.048 40.800 0.070 0.000 0.943 44 D HN 0.392 nan 8.370 nan 0.000 0.514 45 I N -3.954 116.635 120.570 0.032 0.000 4.187 45 I HA 0.540 4.710 4.170 0.001 0.000 0.326 45 I C 0.582 176.680 176.117 -0.033 0.000 1.302 45 I CA -0.296 60.999 61.300 -0.008 0.000 1.196 45 I CB 0.533 38.499 38.000 -0.057 0.000 1.095 45 I HN -0.146 nan 8.210 nan 0.000 0.411 46 A N 1.093 123.897 122.820 -0.026 0.000 2.581 46 A HA 0.534 4.854 4.320 0.001 0.000 0.290 46 A C -1.512 176.056 177.584 -0.026 0.000 1.119 46 A CA -0.753 51.262 52.037 -0.036 0.000 0.670 46 A CB 0.752 19.717 19.000 -0.058 0.000 1.280 46 A HN 0.268 nan 8.150 nan 0.000 0.425 47 N N 0.450 119.130 118.700 -0.035 0.000 2.816 47 N HA 0.422 5.163 4.740 0.001 0.000 0.236 47 N C -1.013 174.473 175.510 -0.040 0.000 1.076 47 N CA -0.339 52.693 53.050 -0.031 0.000 0.902 47 N CB 1.499 39.967 38.487 -0.032 0.000 1.149 47 N HN 0.367 nan 8.380 nan 0.000 0.506 48 V N 2.117 122.012 119.914 -0.032 0.000 2.555 48 V HA 0.131 4.251 4.120 0.001 0.000 0.286 48 V C 0.439 176.515 176.094 -0.031 0.000 1.044 48 V CA 0.008 62.287 62.300 -0.035 0.000 1.026 48 V CB 0.963 32.773 31.823 -0.021 0.000 0.981 48 V HN 0.528 nan 8.190 nan 0.000 0.480 49 K N 3.227 123.603 120.400 -0.040 0.000 2.376 49 K HA 0.670 4.990 4.320 0.001 0.000 0.257 49 K C 0.030 176.618 176.600 -0.019 0.000 0.939 49 K CA -0.410 55.857 56.287 -0.032 0.000 0.809 49 K CB 1.725 34.197 32.500 -0.047 0.000 1.121 49 K HN 0.838 nan 8.250 nan 0.000 0.425 50 G N 1.965 110.763 108.800 -0.005 0.000 2.521 50 G HA2 0.484 4.445 3.960 0.001 0.000 0.323 50 G HA3 0.484 4.445 3.960 0.001 0.000 0.323 50 G C -1.308 173.601 174.900 0.016 0.000 1.211 50 G CA -0.306 44.799 45.100 0.008 0.000 0.979 50 G HN 0.647 nan 8.290 nan 0.000 0.490 51 E N -0.859 119.356 120.200 0.026 0.000 2.830 51 E HA 0.145 4.495 4.350 0.001 0.000 0.333 51 E C -1.502 175.120 176.600 0.036 0.000 0.974 51 E CA -0.543 55.875 56.400 0.031 0.000 0.819 51 E CB 1.355 31.079 29.700 0.040 0.000 1.293 51 E HN 0.332 nan 8.360 nan 0.000 0.419 52 Q N 3.845 123.662 119.800 0.029 0.000 2.361 52 Q HA 0.267 4.607 4.340 0.001 0.000 0.250 52 Q C -0.119 175.899 176.000 0.029 0.000 1.023 52 Q CA 0.032 55.852 55.803 0.027 0.000 0.915 52 Q CB 1.344 30.093 28.738 0.019 0.000 1.238 52 Q HN 0.533 nan 8.270 nan 0.000 0.451 53 V N 3.772 123.707 119.914 0.035 0.000 2.302 53 V HA 0.055 4.176 4.120 0.001 0.000 0.243 53 V C 0.696 176.803 176.094 0.021 0.000 1.036 53 V CA 1.132 63.454 62.300 0.036 0.000 1.020 53 V CB 0.119 31.972 31.823 0.051 0.000 0.657 53 V HN 0.596 nan 8.190 nan 0.000 0.453 54 V N -1.297 118.625 119.914 0.014 0.000 3.156 54 V HA 0.557 4.678 4.120 0.001 0.000 0.306 54 V C -1.814 174.275 176.094 -0.008 0.000 1.468 54 V CA -0.593 61.706 62.300 -0.002 0.000 1.047 54 V CB 2.472 34.287 31.823 -0.012 0.000 1.078 54 V HN 0.482 nan 8.190 nan 0.000 0.468 55 N N 1.113 119.803 118.700 -0.017 0.000 2.700 55 N HA 0.445 5.186 4.740 0.001 0.000 0.242 55 N C -0.864 174.631 175.510 -0.026 0.000 1.541 55 N CA -0.132 52.908 53.050 -0.018 0.000 0.764 55 N CB 0.361 38.845 38.487 -0.005 0.000 1.319 55 N HN 0.758 nan 8.380 nan 0.000 0.518 56 I N -2.520 118.023 120.570 -0.046 0.000 3.436 56 I HA 0.888 5.058 4.170 0.001 0.000 0.296 56 I C 0.512 176.597 176.117 -0.053 0.000 1.143 56 I CA -1.446 59.827 61.300 -0.046 0.000 1.009 56 I CB 1.495 39.461 38.000 -0.057 0.000 1.301 56 I HN 0.116 nan 8.210 nan 0.000 0.503 57 G N 0.638 109.417 108.800 -0.036 0.000 2.322 57 G HA2 0.343 4.303 3.960 0.001 0.000 0.309 57 G HA3 0.343 4.303 3.960 0.001 0.000 0.309 57 G C 0.823 175.702 174.900 -0.035 0.000 1.121 57 G CA 0.030 45.118 45.100 -0.019 0.000 0.886 57 G HN 0.890 nan 8.290 nan 0.000 0.447 58 S N 1.785 117.460 115.700 -0.041 0.000 2.444 58 S HA -0.302 4.168 4.470 0.001 0.000 0.244 58 S C 2.026 176.651 174.600 0.041 0.000 1.025 58 S CA 1.792 59.987 58.200 -0.008 0.000 0.995 58 S CB -0.321 62.956 63.200 0.129 0.000 0.781 58 S HN 0.793 nan 8.310 nan 0.000 0.496 59 Q N 1.070 120.890 119.800 0.034 0.000 2.297 59 Q HA -0.160 4.180 4.340 0.001 0.000 0.208 59 Q C 0.397 176.393 176.000 -0.007 0.000 0.981 59 Q CA 1.661 57.479 55.803 0.026 0.000 0.876 59 Q CB -0.541 28.210 28.738 0.022 0.000 0.921 59 Q HN 0.548 nan 8.270 nan 0.000 0.446 60 D N 0.172 120.555 120.400 -0.028 0.000 2.369 60 D HA 0.132 4.772 4.640 0.001 0.000 0.211 60 D C 0.286 176.528 176.300 -0.097 0.000 1.077 60 D CA -0.268 53.697 54.000 -0.057 0.000 0.842 60 D CB 0.047 40.816 40.800 -0.052 0.000 0.947 60 D HN 0.182 nan 8.370 nan 0.000 0.509 61 M N 2.331 121.877 119.600 -0.090 0.000 2.235 61 M HA -0.032 4.448 4.480 0.001 0.000 0.316 61 M C 0.148 176.258 176.300 -0.317 0.000 1.035 61 M CA 0.468 55.680 55.300 -0.148 0.000 1.084 61 M CB 0.211 32.810 32.600 -0.001 0.000 1.529 61 M HN 0.156 nan 8.290 nan 0.000 0.440 62 N N 1.061 119.447 118.700 -0.522 0.000 3.046 62 N HA 0.227 4.968 4.740 0.001 0.000 0.243 62 N C -0.844 174.134 175.510 -0.888 0.000 1.452 62 N CA -0.775 51.879 53.050 -0.659 0.000 0.882 62 N CB 0.411 38.686 38.487 -0.352 0.000 1.425 62 N HN 0.481 nan 8.380 nan 0.000 0.517 63 D N 0.711 120.665 120.400 -0.744 0.000 2.170 63 D HA -0.204 4.436 4.640 0.001 0.000 0.193 63 D C 1.213 177.351 176.300 -0.270 0.000 1.004 63 D CA 1.852 55.547 54.000 -0.509 0.000 0.860 63 D CB -0.539 40.110 40.800 -0.251 0.000 0.931 63 D HN 0.560 nan 8.370 nan 0.000 0.448 64 N N -0.135 118.439 118.700 -0.210 0.000 2.043 64 N HA -0.125 4.615 4.740 0.001 0.000 0.193 64 N C 1.940 177.412 175.510 -0.063 0.000 1.037 64 N CA 1.302 54.291 53.050 -0.101 0.000 0.851 64 N CB -0.063 38.371 38.487 -0.089 0.000 1.027 64 N HN 0.006 nan 8.380 nan 0.000 0.422 65 V N 0.122 119.974 119.914 -0.102 0.000 2.392 65 V HA -0.217 3.903 4.120 0.001 0.000 0.249 65 V C 1.790 177.955 176.094 0.118 0.000 1.059 65 V CA 1.352 63.648 62.300 -0.006 0.000 1.051 65 V CB -0.725 31.085 31.823 -0.022 0.000 0.658 65 V HN 0.439 nan 8.190 nan 0.000 0.455 66 W N 0.178 121.352 121.300 -0.211 0.000 2.332 66 W HA -0.073 4.587 4.660 0.001 0.000 0.321 66 W C 2.399 178.831 176.519 -0.144 0.000 1.219 66 W CA 0.779 57.892 57.345 -0.387 0.000 1.277 66 W CB -1.430 27.384 29.460 -1.077 0.000 1.161 66 W HN 0.183 nan 8.180 nan 0.000 0.476 67 L N -0.365 120.944 121.223 0.143 0.000 2.043 67 L HA -0.278 4.063 4.340 0.001 0.000 0.212 67 L C 2.296 179.256 176.870 0.149 0.000 1.075 67 L CA 1.888 56.846 54.840 0.198 0.000 0.752 67 L CB -1.335 40.799 42.059 0.126 0.000 0.891 67 L HN -0.004 nan 8.230 nan 0.000 0.432 68 T N 0.139 114.756 114.554 0.104 0.000 2.643 68 T HA -0.177 4.174 4.350 0.001 0.000 0.264 68 T C 1.975 176.729 174.700 0.091 0.000 1.045 68 T CA 1.206 63.355 62.100 0.081 0.000 1.155 68 T CB -0.318 68.585 68.868 0.058 0.000 0.863 68 T HN 0.179 nan 8.240 nan 0.000 0.420 69 L N 0.741 122.031 121.223 0.112 0.000 2.013 69 L HA -0.200 4.141 4.340 0.001 0.000 0.212 69 L C 3.052 179.961 176.870 0.065 0.000 1.073 69 L CA 1.432 56.329 54.840 0.095 0.000 0.753 69 L CB -0.787 41.345 42.059 0.121 0.000 0.890 69 L HN 0.279 nan 8.230 nan 0.000 0.432 70 A N 0.348 123.244 122.820 0.126 0.000 1.841 70 A HA -0.268 4.052 4.320 0.001 0.000 0.216 70 A C 2.301 179.902 177.584 0.028 0.000 1.199 70 A CA 2.132 54.219 52.037 0.084 0.000 0.621 70 A CB -0.517 18.603 19.000 0.201 0.000 0.835 70 A HN 0.340 nan 8.150 nan 0.000 0.445 71 K N -0.604 119.832 120.400 0.060 0.000 2.063 71 K HA -0.213 4.107 4.320 0.001 0.000 0.208 71 K C 2.209 178.827 176.600 0.030 0.000 1.048 71 K CA 1.722 58.033 56.287 0.039 0.000 0.928 71 K CB -0.163 32.367 32.500 0.051 0.000 0.713 71 K HN 0.356 nan 8.250 nan 0.000 0.442 72 K N 1.754 122.178 120.400 0.041 0.000 2.032 72 K HA -0.108 4.213 4.320 0.001 0.000 0.209 72 K C 1.750 178.379 176.600 0.048 0.000 1.048 72 K CA 1.439 57.760 56.287 0.055 0.000 0.927 72 K CB -0.334 32.208 32.500 0.070 0.000 0.712 72 K HN 0.116 nan 8.250 nan 0.000 0.441 73 I N 0.808 121.348 120.570 -0.050 0.000 2.252 73 I HA -0.278 3.892 4.170 0.001 0.000 0.245 73 I C 1.802 177.816 176.117 -0.171 0.000 1.102 73 I CA 1.056 62.198 61.300 -0.263 0.000 1.385 73 I CB -0.460 37.241 38.000 -0.499 0.000 1.064 73 I HN 0.225 nan 8.210 nan 0.000 0.414 74 N N 0.582 119.225 118.700 -0.094 0.000 2.084 74 N HA -0.144 4.596 4.740 0.001 0.000 0.190 74 N C 1.883 177.404 175.510 0.019 0.000 1.030 74 N CA 1.948 54.971 53.050 -0.044 0.000 0.849 74 N CB -0.724 37.743 38.487 -0.033 0.000 1.012 74 N HN 0.302 nan 8.380 nan 0.000 0.423 75 T N 1.185 115.761 114.554 0.037 0.000 2.708 75 T HA -0.106 4.244 4.350 0.001 0.000 0.266 75 T C 1.111 175.868 174.700 0.095 0.000 1.037 75 T CA 1.444 63.578 62.100 0.057 0.000 1.146 75 T CB -0.350 68.550 68.868 0.053 0.000 0.865 75 T HN 0.197 nan 8.240 nan 0.000 0.435 76 D N 0.037 120.533 120.400 0.159 0.000 2.269 76 D HA 0.010 4.651 4.640 0.001 0.000 0.208 76 D C 2.054 178.531 176.300 0.295 0.000 0.963 76 D CA 0.110 54.243 54.000 0.223 0.000 0.864 76 D CB -0.583 40.409 40.800 0.320 0.000 0.936 76 D HN 0.318 nan 8.370 nan 0.000 0.505 77 c N 1.052 119.877 118.600 0.375 0.000 2.347 77 c HA -0.253 4.318 4.570 0.001 0.000 0.270 77 c C 1.981 176.181 174.090 0.183 0.000 1.145 77 c CA 1.423 57.974 56.329 0.370 0.000 1.802 77 c CB -0.761 41.853 42.510 0.174 0.000 2.084 77 c HN 0.385 nan 8.230 nan 0.000 0.446 78 D N -0.525 119.938 120.400 0.104 0.000 2.312 78 D HA -0.071 4.569 4.640 0.001 0.000 0.211 78 D C 2.055 178.369 176.300 0.025 0.000 0.964 78 D CA 0.914 54.946 54.000 0.054 0.000 0.877 78 D CB -0.289 40.534 40.800 0.038 0.000 0.924 78 D HN 0.687 nan 8.370 nan 0.000 0.515 79 K N -0.151 120.260 120.400 0.019 0.000 2.314 79 K HA 0.039 4.359 4.320 0.001 0.000 0.198 79 K C 1.218 177.778 176.600 -0.067 0.000 1.045 79 K CA 0.401 56.677 56.287 -0.017 0.000 0.988 79 K CB 0.552 33.047 32.500 -0.007 0.000 0.783 79 K HN -0.111 nan 8.250 nan 0.000 0.484 80 T N -0.154 114.327 114.554 -0.122 0.000 2.940 80 T HA 0.143 4.494 4.350 0.001 0.000 0.288 80 T C -0.412 174.175 174.700 -0.188 0.000 1.045 80 T CA -0.831 61.132 62.100 -0.228 0.000 1.018 80 T CB 1.433 70.009 68.868 -0.487 0.000 1.151 80 T HN -0.094 nan 8.240 nan 0.000 0.529 81 D N 0.475 120.766 120.400 -0.183 0.000 2.354 81 D HA 0.300 4.941 4.640 0.001 0.000 0.209 81 D C 0.743 176.992 176.300 -0.085 0.000 1.015 81 D CA 0.444 54.383 54.000 -0.101 0.000 0.867 81 D CB 0.576 41.332 40.800 -0.073 0.000 0.933 81 D HN 0.727 nan 8.370 nan 0.000 0.520 82 G N -0.134 108.548 108.800 -0.197 0.000 2.411 82 G HA2 0.406 4.366 3.960 0.001 0.000 0.295 82 G HA3 0.406 4.366 3.960 0.001 0.000 0.295 82 G C -1.796 172.988 174.900 -0.193 0.000 1.542 82 G CA -0.912 44.156 45.100 -0.053 0.000 0.814 82 G HN -0.099 nan 8.290 nan 0.000 0.557 83 F N -0.280 119.658 119.950 -0.020 0.000 2.522 83 F HA 0.798 5.325 4.527 0.001 0.000 0.324 83 F C 0.233 176.019 175.800 -0.023 0.000 1.077 83 F CA -1.208 56.782 58.000 -0.016 0.000 0.944 83 F CB 2.543 41.537 39.000 -0.009 0.000 1.175 83 F HN 0.325 nan 8.300 nan 0.000 0.468 84 V N 3.608 123.620 119.914 0.163 0.000 2.656 84 V HA 0.520 4.640 4.120 0.001 0.000 0.307 84 V C -0.540 175.611 176.094 0.094 0.000 1.051 84 V CA -0.765 61.584 62.300 0.081 0.000 0.893 84 V CB 2.358 34.197 31.823 0.027 0.000 0.999 84 V HN 0.567 nan 8.190 nan 0.000 0.426 85 I N 3.801 124.412 120.570 0.069 0.000 2.448 85 I HA 0.289 4.459 4.170 0.001 0.000 0.281 85 I C 0.332 176.501 176.117 0.087 0.000 1.027 85 I CA -0.413 60.938 61.300 0.085 0.000 1.111 85 I CB 2.180 40.230 38.000 0.083 0.000 1.236 85 I HN 0.715 nan 8.210 nan 0.000 0.452 86 T N 2.531 117.137 114.554 0.088 0.000 2.851 86 T HA 0.307 4.658 4.350 0.001 0.000 0.298 86 T C -0.397 174.391 174.700 0.147 0.000 0.977 86 T CA 0.021 62.175 62.100 0.090 0.000 1.126 86 T CB 1.090 69.996 68.868 0.063 0.000 0.916 86 T HN 0.575 nan 8.240 nan 0.000 0.529 87 H N 0.979 120.065 119.070 0.026 0.000 3.017 87 H HA 0.500 5.057 4.556 0.001 0.000 0.346 87 H C 0.184 175.543 175.328 0.052 0.000 1.286 87 H CA -0.233 55.839 56.048 0.040 0.000 1.120 87 H CB 1.731 31.513 29.762 0.032 0.000 1.860 87 H HN 1.013 nan 8.280 nan 0.000 0.542 88 G N -0.126 108.722 108.800 0.079 0.000 2.539 88 G HA2 0.227 4.187 3.960 0.001 0.000 0.258 88 G HA3 0.227 4.187 3.960 0.001 0.000 0.258 88 G C 0.955 176.079 174.900 0.372 0.000 1.202 88 G CA 0.265 45.465 45.100 0.167 0.000 0.851 88 G HN 0.645 nan 8.290 nan 0.000 0.556 89 T N -2.035 112.696 114.554 0.295 0.000 3.067 89 T HA 0.014 4.364 4.350 0.001 0.000 0.257 89 T C 1.318 176.251 174.700 0.389 0.000 1.105 89 T CA 1.014 63.366 62.100 0.421 0.000 1.104 89 T CB 0.101 69.238 68.868 0.448 0.000 0.925 89 T HN 0.299 nan 8.240 nan 0.000 0.498 90 D N 2.778 123.330 120.400 0.253 0.000 2.117 90 D HA -0.054 4.586 4.640 0.001 0.000 0.197 90 D C 2.050 178.482 176.300 0.220 0.000 0.987 90 D CA 2.046 56.159 54.000 0.189 0.000 0.829 90 D CB -0.339 40.539 40.800 0.129 0.000 0.961 90 D HN 0.696 nan 8.370 nan 0.000 0.460 91 T N -2.658 112.065 114.554 0.283 0.000 3.182 91 T HA 0.224 4.574 4.350 0.001 0.000 0.277 91 T C 1.449 176.323 174.700 0.290 0.000 1.013 91 T CA -0.267 62.010 62.100 0.294 0.000 0.900 91 T CB -0.088 68.962 68.868 0.303 0.000 1.098 91 T HN -0.062 nan 8.240 nan 0.000 0.543 92 M N 2.280 122.014 119.600 0.223 0.000 2.149 92 M HA -0.161 4.319 4.480 0.001 0.000 0.261 92 M C 2.325 178.561 176.300 -0.106 0.000 1.064 92 M CA 2.264 57.471 55.300 -0.156 0.000 1.102 92 M CB -0.189 32.326 32.600 -0.142 0.000 1.369 92 M HN 0.550 nan 8.290 nan 0.000 0.408 93 E N -0.535 119.717 120.200 0.087 0.000 2.153 93 E HA -0.237 4.113 4.350 0.001 0.000 0.194 93 E C 1.522 178.164 176.600 0.070 0.000 0.988 93 E CA 1.571 58.019 56.400 0.080 0.000 0.811 93 E CB -0.510 29.288 29.700 0.164 0.000 0.746 93 E HN 0.680 nan 8.360 nan 0.000 0.466 94 E N 0.585 120.862 120.200 0.127 0.000 2.046 94 E HA -0.080 4.271 4.350 0.001 0.000 0.190 94 E C 2.104 178.660 176.600 -0.073 0.000 0.982 94 E CA 1.582 58.079 56.400 0.162 0.000 0.800 94 E CB 0.010 29.943 29.700 0.388 0.000 0.756 94 E HN 0.229 nan 8.360 nan 0.000 0.449 95 T N 0.983 115.506 114.554 -0.053 0.000 2.746 95 T HA -0.151 4.199 4.350 0.001 0.000 0.267 95 T C 2.005 176.518 174.700 -0.312 0.000 1.039 95 T CA 1.183 63.080 62.100 -0.338 0.000 1.142 95 T CB -0.267 68.579 68.868 -0.037 0.000 0.866 95 T HN 0.236 nan 8.240 nan 0.000 0.444 96 A N 0.679 123.371 122.820 -0.213 0.000 1.917 96 A HA -0.170 4.150 4.320 0.001 0.000 0.219 96 A C 2.126 179.664 177.584 -0.078 0.000 1.182 96 A CA 1.779 53.723 52.037 -0.154 0.000 0.633 96 A CB -1.009 17.904 19.000 -0.144 0.000 0.819 96 A HN 0.572 nan 8.150 nan 0.000 0.448 97 Y N -0.972 119.211 120.300 -0.194 0.000 2.220 97 Y HA -0.118 4.432 4.550 0.001 0.000 0.291 97 Y C 1.953 177.711 175.900 -0.237 0.000 1.129 97 Y CA 1.031 59.024 58.100 -0.179 0.000 1.161 97 Y CB -0.806 37.574 38.460 -0.133 0.000 0.997 97 Y HN 0.355 nan 8.280 nan 0.000 0.522 98 F N 0.225 119.826 119.950 -0.582 0.000 2.069 98 F HA -0.263 4.264 4.527 0.001 0.000 0.298 98 F C 2.006 177.493 175.800 -0.522 0.000 1.113 98 F CA 1.976 59.535 58.000 -0.734 0.000 1.214 98 F CB -0.572 37.735 39.000 -1.154 0.000 0.978 98 F HN 0.002 nan 8.300 nan 0.000 0.474 99 L N -0.080 120.999 121.223 -0.240 0.000 2.083 99 L HA -0.227 4.113 4.340 0.001 0.000 0.209 99 L C 2.094 178.796 176.870 -0.280 0.000 1.083 99 L CA 1.688 56.395 54.840 -0.223 0.000 0.752 99 L CB -0.961 41.020 42.059 -0.129 0.000 0.899 99 L HN 0.165 nan 8.230 nan 0.000 0.433 100 D N 0.340 120.588 120.400 -0.254 0.000 2.182 100 D HA -0.170 4.470 4.640 0.001 0.000 0.201 100 D C 2.147 178.323 176.300 -0.206 0.000 0.986 100 D CA 1.200 55.093 54.000 -0.178 0.000 0.847 100 D CB 0.096 40.856 40.800 -0.066 0.000 0.942 100 D HN 0.257 nan 8.370 nan 0.000 0.467 101 L N -0.947 120.023 121.223 -0.422 0.000 2.354 101 L HA 0.102 4.442 4.340 0.001 0.000 0.212 101 L C 2.245 178.898 176.870 -0.362 0.000 1.091 101 L CA 1.192 55.779 54.840 -0.423 0.000 0.828 101 L CB -0.127 41.493 42.059 -0.731 0.000 0.973 101 L HN 0.129 nan 8.230 nan 0.000 0.461 102 T N -4.255 110.009 114.554 -0.483 0.000 3.000 102 T HA 0.159 4.510 4.350 0.001 0.000 0.248 102 T C 0.783 175.346 174.700 -0.228 0.000 1.034 102 T CA -0.133 61.734 62.100 -0.388 0.000 1.060 102 T CB -0.177 68.322 68.868 -0.615 0.000 0.983 102 T HN -0.103 nan 8.240 nan 0.000 0.482 103 V N 3.050 122.836 119.914 -0.212 0.000 2.599 103 V HA 0.184 4.305 4.120 0.001 0.000 0.300 103 V C 0.849 176.874 176.094 -0.115 0.000 1.034 103 V CA 0.118 62.321 62.300 -0.161 0.000 1.115 103 V CB 0.805 32.519 31.823 -0.182 0.000 0.934 103 V HN 0.354 nan 8.190 nan 0.000 0.485 104 K N 2.518 122.860 120.400 -0.096 0.000 2.455 104 K HA 0.222 4.542 4.320 0.001 0.000 0.206 104 K C -0.117 176.455 176.600 -0.048 0.000 1.027 104 K CA 0.013 56.262 56.287 -0.064 0.000 1.113 104 K CB 0.552 33.019 32.500 -0.055 0.000 0.850 104 K HN 0.651 nan 8.250 nan 0.000 0.503 105 c N 1.515 120.076 118.600 -0.065 0.000 2.319 105 c HA 0.365 4.936 4.570 0.001 0.000 0.335 105 c C 0.747 174.828 174.090 -0.015 0.000 1.274 105 c CA -0.485 55.824 56.329 -0.034 0.000 1.806 105 c CB 0.094 42.557 42.510 -0.079 0.000 2.329 105 c HN 0.373 nan 8.230 nan 0.000 0.524 106 D N 2.914 123.324 120.400 0.017 0.000 2.402 106 D HA 0.107 4.747 4.640 0.001 0.000 0.216 106 D C 0.345 176.667 176.300 0.037 0.000 1.128 106 D CA 0.210 54.226 54.000 0.026 0.000 0.833 106 D CB 0.456 41.270 40.800 0.024 0.000 0.971 106 D HN 0.632 nan 8.370 nan 0.000 0.503 107 K N 1.211 121.653 120.400 0.069 0.000 2.107 107 K HA 0.301 4.622 4.320 0.001 0.000 0.251 107 K C -2.483 174.177 176.600 0.099 0.000 1.012 107 K CA -1.580 54.763 56.287 0.093 0.000 0.920 107 K CB 0.105 32.696 32.500 0.151 0.000 1.033 107 K HN -0.229 nan 8.250 nan 0.000 0.478 108 P HA -0.047 nan 4.420 nan 0.000 0.262 108 P C -1.024 176.355 177.300 0.132 0.000 1.182 108 P CA 0.291 63.435 63.100 0.073 0.000 0.761 108 P CB 0.404 32.133 31.700 0.048 0.000 0.795 109 V N 5.601 125.548 119.914 0.054 0.000 2.385 109 V HA 0.169 4.289 4.120 0.001 0.000 0.277 109 V C -0.067 176.025 176.094 -0.003 0.000 1.012 109 V CA -0.518 61.805 62.300 0.039 0.000 0.832 109 V CB 1.871 33.646 31.823 -0.079 0.000 1.028 109 V HN 0.169 nan 8.190 nan 0.000 0.436 110 V N 5.713 125.640 119.914 0.022 0.000 2.398 110 V HA 0.525 4.645 4.120 0.001 0.000 0.286 110 V C 0.169 176.248 176.094 -0.025 0.000 1.026 110 V CA -0.420 61.870 62.300 -0.015 0.000 0.868 110 V CB 1.739 33.554 31.823 -0.014 0.000 0.982 110 V HN 0.749 nan 8.190 nan 0.000 0.443 111 M N 4.468 124.027 119.600 -0.068 0.000 2.409 111 M HA 0.745 5.226 4.480 0.001 0.000 0.329 111 M C -0.827 175.416 176.300 -0.094 0.000 1.180 111 M CA -0.678 54.574 55.300 -0.079 0.000 1.053 111 M CB 2.112 34.623 32.600 -0.148 0.000 1.586 111 M HN 0.490 nan 8.290 nan 0.000 0.461 112 V N 1.338 121.220 119.914 -0.054 0.000 3.000 112 V HA 0.900 5.020 4.120 0.001 0.000 0.300 112 V C -0.882 175.216 176.094 0.006 0.000 1.251 112 V CA -0.112 62.158 62.300 -0.050 0.000 0.972 112 V CB 2.148 33.956 31.823 -0.026 0.000 1.065 112 V HN 0.985 nan 8.190 nan 0.000 0.431 113 G N 3.407 112.213 108.800 0.009 0.000 3.166 113 G HA2 1.026 4.986 3.960 0.001 0.000 0.267 113 G HA3 1.026 4.986 3.960 0.001 0.000 0.267 113 G C -0.835 174.120 174.900 0.092 0.000 1.256 113 G CA -0.278 44.868 45.100 0.077 0.000 0.859 113 G HN 1.804 nan 8.290 nan 0.000 0.590 114 A N -1.143 121.746 122.820 0.116 0.000 2.540 114 A HA 0.586 4.907 4.320 0.001 0.000 0.297 114 A C 0.137 177.778 177.584 0.096 0.000 1.056 114 A CA -0.445 51.653 52.037 0.101 0.000 0.700 114 A CB 1.617 20.658 19.000 0.068 0.000 1.280 114 A HN 0.429 nan 8.150 nan 0.000 0.398 115 M N 0.513 120.161 119.600 0.081 0.000 2.541 115 M HA 0.162 4.642 4.480 0.001 0.000 0.252 115 M C 0.559 176.845 176.300 -0.024 0.000 1.125 115 M CA 1.056 56.380 55.300 0.040 0.000 1.091 115 M CB -0.626 31.996 32.600 0.037 0.000 1.420 115 M HN 0.673 nan 8.290 nan 0.000 0.486 116 R N 0.935 121.418 120.500 -0.029 0.000 2.621 116 R HA 0.402 4.742 4.340 0.001 0.000 0.292 116 R C -2.412 173.840 176.300 -0.080 0.000 0.969 116 R CA -1.652 54.399 56.100 -0.082 0.000 0.887 116 R CB 1.635 31.900 30.300 -0.058 0.000 1.180 116 R HN -0.057 nan 8.270 nan 0.000 0.450 117 P HA -0.058 nan 4.420 nan 0.000 0.268 117 P C 0.425 177.698 177.300 -0.044 0.000 1.205 117 P CA 0.064 63.105 63.100 -0.097 0.000 0.771 117 P CB 1.071 32.670 31.700 -0.167 0.000 0.858 118 S N 1.285 116.979 115.700 -0.009 0.000 2.462 118 S HA -0.193 4.278 4.470 0.001 0.000 0.243 118 S C 1.633 176.235 174.600 0.003 0.000 1.003 118 S CA 1.881 60.084 58.200 0.005 0.000 0.970 118 S CB -1.748 61.463 63.200 0.019 0.000 0.762 118 S HN 0.682 nan 8.310 nan 0.000 0.510 119 T N 0.322 114.875 114.554 -0.001 0.000 2.942 119 T HA 0.064 4.414 4.350 0.001 0.000 0.265 119 T C 1.197 175.893 174.700 -0.006 0.000 1.062 119 T CA 0.517 62.620 62.100 0.006 0.000 1.139 119 T CB -0.856 68.025 68.868 0.022 0.000 0.883 119 T HN 0.639 nan 8.240 nan 0.000 0.468 120 S N 1.416 117.100 115.700 -0.026 0.000 2.589 120 S HA 0.449 4.919 4.470 0.001 0.000 0.265 120 S C 0.270 174.857 174.600 -0.021 0.000 1.342 120 S CA -0.942 57.239 58.200 -0.030 0.000 1.005 120 S CB -0.019 63.146 63.200 -0.058 0.000 0.909 120 S HN 0.444 nan 8.310 nan 0.000 0.555 121 M N 1.604 121.192 119.600 -0.020 0.000 2.228 121 M HA 0.271 4.752 4.480 0.001 0.000 0.326 121 M C 0.868 177.154 176.300 -0.023 0.000 1.122 121 M CA -0.031 55.258 55.300 -0.018 0.000 1.161 121 M CB 0.326 32.916 32.600 -0.017 0.000 1.437 121 M HN 0.870 nan 8.290 nan 0.000 0.465 122 S N -0.361 115.323 115.700 -0.025 0.000 3.533 122 S HA -0.149 4.321 4.470 0.001 0.000 0.347 122 S C 0.194 174.781 174.600 -0.021 0.000 1.101 122 S CA 0.369 58.551 58.200 -0.030 0.000 1.009 122 S CB -1.861 61.319 63.200 -0.033 0.000 0.916 122 S HN 0.946 nan 8.310 nan 0.000 0.496 123 A N 1.480 124.293 122.820 -0.012 0.000 2.483 123 A HA 0.381 4.701 4.320 0.001 0.000 0.238 123 A C 1.224 178.821 177.584 0.021 0.000 1.070 123 A CA 0.322 52.358 52.037 -0.002 0.000 0.770 123 A CB 0.263 19.264 19.000 0.002 0.000 1.008 123 A HN 0.540 nan 8.150 nan 0.000 0.497 124 D N 1.885 122.307 120.400 0.038 0.000 2.360 124 D HA 0.026 4.667 4.640 0.001 0.000 0.210 124 D C 1.391 177.757 176.300 0.110 0.000 1.047 124 D CA 0.823 54.869 54.000 0.078 0.000 0.854 124 D CB -0.603 40.244 40.800 0.078 0.000 0.936 124 D HN 0.555 nan 8.370 nan 0.000 0.514 125 G N 2.655 111.504 108.800 0.081 0.000 2.514 125 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 125 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 125 G C -0.269 174.694 174.900 0.105 0.000 1.198 125 G CA 1.122 46.272 45.100 0.083 0.000 0.780 125 G HN 0.328 nan 8.290 nan 0.000 0.565 126 P HA -0.155 nan 4.420 nan 0.000 0.216 126 P C 1.524 178.950 177.300 0.209 0.000 1.150 126 P CA 0.950 64.129 63.100 0.133 0.000 0.843 126 P CB -0.135 31.628 31.700 0.107 0.000 0.787 127 F N 0.710 120.691 119.950 0.053 0.000 2.335 127 F HA 0.004 4.532 4.527 0.000 0.000 0.296 127 F C 2.012 177.880 175.800 0.114 0.000 1.091 127 F CA 0.831 58.879 58.000 0.080 0.000 1.399 127 F CB -0.660 38.361 39.000 0.034 0.000 1.067 127 F HN -0.202 nan 8.300 nan 0.000 0.520 128 N N 0.513 119.308 118.700 0.160 0.000 2.058 128 N HA -0.176 4.564 4.740 0.001 0.000 0.191 128 N C 1.971 177.480 175.510 -0.002 0.000 1.037 128 N CA 1.403 54.488 53.050 0.059 0.000 0.848 128 N CB -0.961 37.574 38.487 0.080 0.000 1.021 128 N HN 0.272 nan 8.380 nan 0.000 0.422 129 L N 0.552 121.796 121.223 0.036 0.000 2.013 129 L HA -0.208 4.132 4.340 0.001 0.000 0.212 129 L C 2.157 179.017 176.870 -0.016 0.000 1.073 129 L CA 1.615 56.465 54.840 0.018 0.000 0.753 129 L CB -1.131 40.958 42.059 0.050 0.000 0.890 129 L HN 0.199 nan 8.230 nan 0.000 0.432 130 Y N 0.899 121.128 120.300 -0.120 0.000 1.993 130 Y HA -0.384 4.166 4.550 0.000 0.000 0.267 130 Y C 2.464 178.233 175.900 -0.218 0.000 1.155 130 Y CA 2.527 60.521 58.100 -0.176 0.000 1.105 130 Y CB -0.898 37.412 38.460 -0.251 0.000 0.960 130 Y HN 0.422 nan 8.280 nan 0.000 0.486 131 N N -0.218 118.276 118.700 -0.344 0.000 2.132 131 N HA -0.277 4.463 4.740 0.001 0.000 0.191 131 N C 1.883 177.245 175.510 -0.247 0.000 1.015 131 N CA 0.908 53.750 53.050 -0.348 0.000 0.864 131 N CB -0.384 37.933 38.487 -0.284 0.000 1.006 131 N HN 0.536 nan 8.380 nan 0.000 0.430 132 A N 0.500 123.214 122.820 -0.176 0.000 1.930 132 A HA -0.062 4.258 4.320 0.001 0.000 0.217 132 A C 2.334 179.839 177.584 -0.132 0.000 1.175 132 A CA 1.039 53.005 52.037 -0.118 0.000 0.627 132 A CB -0.458 18.498 19.000 -0.073 0.000 0.815 132 A HN 0.119 nan 8.150 nan 0.000 0.443 133 V N -0.585 119.216 119.914 -0.189 0.000 2.548 133 V HA -0.156 3.965 4.120 0.001 0.000 0.249 133 V C 2.520 178.478 176.094 -0.226 0.000 1.055 133 V CA 1.592 63.780 62.300 -0.187 0.000 1.065 133 V CB -0.288 31.416 31.823 -0.199 0.000 0.681 133 V HN 0.366 nan 8.190 nan 0.000 0.462 134 V N -0.194 119.519 119.914 -0.335 0.000 2.307 134 V HA -0.261 3.860 4.120 0.001 0.000 0.245 134 V C 2.587 178.593 176.094 -0.147 0.000 1.045 134 V CA 2.650 64.777 62.300 -0.288 0.000 1.024 134 V CB -0.893 30.714 31.823 -0.360 0.000 0.651 134 V HN 0.580 nan 8.190 nan 0.000 0.449 135 T N 0.478 114.957 114.554 -0.125 0.000 2.684 135 T HA -0.192 4.159 4.350 0.001 0.000 0.267 135 T C 1.958 176.653 174.700 -0.007 0.000 1.036 135 T CA 1.759 63.834 62.100 -0.042 0.000 1.148 135 T CB -0.409 68.434 68.868 -0.042 0.000 0.863 135 T HN 0.568 nan 8.240 nan 0.000 0.436 136 A N 0.747 123.547 122.820 -0.034 0.000 2.066 136 A HA 0.368 4.688 4.320 0.001 0.000 0.218 136 A C 2.344 179.916 177.584 -0.021 0.000 1.157 136 A CA 1.395 53.424 52.037 -0.012 0.000 0.670 136 A CB -0.535 18.456 19.000 -0.015 0.000 0.804 136 A HN 0.492 nan 8.150 nan 0.000 0.453 137 A N -0.883 121.910 122.820 -0.044 0.000 2.238 137 A HA 0.152 4.473 4.320 0.001 0.000 0.210 137 A C 0.723 178.295 177.584 -0.019 0.000 1.179 137 A CA 0.299 52.311 52.037 -0.042 0.000 0.827 137 A CB -0.106 18.854 19.000 -0.067 0.000 0.856 137 A HN 0.364 nan 8.150 nan 0.000 0.488 138 D N 0.194 120.595 120.400 0.000 0.000 2.317 138 D HA 0.151 4.792 4.640 0.001 0.000 0.252 138 D C 1.068 177.390 176.300 0.037 0.000 1.174 138 D CA -0.074 53.946 54.000 0.032 0.000 0.866 138 D CB 1.388 42.235 40.800 0.078 0.000 1.127 138 D HN 0.083 nan 8.370 nan 0.000 0.467 139 K N 3.775 124.191 120.400 0.027 0.000 2.152 139 K HA -0.118 4.202 4.320 0.001 0.000 0.206 139 K C 1.464 178.066 176.600 0.004 0.000 1.048 139 K CA 1.721 58.016 56.287 0.014 0.000 0.933 139 K CB -0.315 32.192 32.500 0.011 0.000 0.721 139 K HN 0.367 nan 8.250 nan 0.000 0.447 140 A N -0.292 122.544 122.820 0.026 0.000 2.209 140 A HA 0.001 4.321 4.320 0.001 0.000 0.212 140 A C 1.782 179.261 177.584 -0.174 0.000 1.158 140 A CA 1.347 53.368 52.037 -0.027 0.000 0.742 140 A CB -0.378 18.672 19.000 0.084 0.000 0.790 140 A HN 0.347 nan 8.150 nan 0.000 0.472 141 S N -0.057 115.607 115.700 -0.061 0.000 2.496 141 S HA 0.351 4.821 4.470 0.001 0.000 0.224 141 S C 1.123 175.658 174.600 -0.108 0.000 0.996 141 S CA 0.282 58.423 58.200 -0.100 0.000 0.927 141 S CB -0.218 63.016 63.200 0.058 0.000 0.774 141 S HN 0.735 nan 8.310 nan 0.000 0.524 142 A N 2.154 124.931 122.820 -0.071 0.000 2.445 142 A HA 0.390 4.710 4.320 0.001 0.000 0.242 142 A C 0.824 178.376 177.584 -0.053 0.000 1.075 142 A CA -0.316 51.697 52.037 -0.041 0.000 0.777 142 A CB -0.104 18.885 19.000 -0.018 0.000 1.013 142 A HN 0.404 nan 8.150 nan 0.000 0.493 143 N N -0.200 118.496 118.700 -0.007 0.000 2.800 143 N HA -0.161 4.579 4.740 0.001 0.000 0.250 143 N C 0.496 176.063 175.510 0.095 0.000 1.078 143 N CA 1.523 54.605 53.050 0.052 0.000 0.804 143 N CB -0.621 37.876 38.487 0.016 0.000 1.135 143 N HN 0.806 nan 8.380 nan 0.000 0.565 144 R N 0.635 121.105 120.500 -0.051 0.000 2.397 144 R HA 0.324 4.664 4.340 0.001 0.000 0.241 144 R C 1.273 177.289 176.300 -0.473 0.000 0.914 144 R CA 0.570 56.567 56.100 -0.173 0.000 1.071 144 R CB 0.655 30.826 30.300 -0.216 0.000 1.116 144 R HN 0.333 nan 8.270 nan 0.000 0.524 145 G N 0.661 109.150 108.800 -0.517 0.000 2.698 145 G HA2 -0.254 3.706 3.960 0.001 0.000 0.225 145 G HA3 -0.254 3.706 3.960 0.001 0.000 0.225 145 G C -0.454 174.274 174.900 -0.286 0.000 1.345 145 G CA -0.761 43.939 45.100 -0.666 0.000 0.871 145 G HN -0.003 nan 8.290 nan 0.000 0.540 146 V N 1.264 121.048 119.914 -0.218 0.000 2.572 146 V HA 0.455 4.575 4.120 0.001 0.000 0.291 146 V C 1.206 177.222 176.094 -0.130 0.000 1.039 146 V CA 0.216 62.429 62.300 -0.145 0.000 1.055 146 V CB 0.552 32.296 31.823 -0.132 0.000 0.969 146 V HN 0.650 nan 8.190 nan 0.000 0.482 147 L N 5.142 126.304 121.223 -0.100 0.000 2.335 147 L HA 0.794 5.134 4.340 0.001 0.000 0.268 147 L C -0.677 176.132 176.870 -0.101 0.000 1.016 147 L CA -0.985 53.804 54.840 -0.084 0.000 0.805 147 L CB 1.902 43.936 42.059 -0.042 0.000 1.311 147 L HN 0.287 nan 8.230 nan 0.000 0.456 148 V N 1.188 121.035 119.914 -0.112 0.000 2.612 148 V HA 0.352 4.472 4.120 0.001 0.000 0.301 148 V C -0.602 175.408 176.094 -0.139 0.000 1.059 148 V CA -0.542 61.657 62.300 -0.167 0.000 0.886 148 V CB 2.255 33.927 31.823 -0.251 0.000 1.007 148 V HN 0.390 nan 8.190 nan 0.000 0.426 149 V N 6.307 126.145 119.914 -0.126 0.000 2.357 149 V HA 0.670 4.790 4.120 0.001 0.000 0.284 149 V C -0.223 175.826 176.094 -0.074 0.000 1.018 149 V CA -0.242 62.004 62.300 -0.090 0.000 0.841 149 V CB 1.560 33.337 31.823 -0.078 0.000 0.991 149 V HN 0.761 nan 8.190 nan 0.000 0.437 150 M N 3.438 123.020 119.600 -0.030 0.000 2.421 150 M HA 0.431 4.911 4.480 0.001 0.000 0.287 150 M C 0.053 176.409 176.300 0.093 0.000 1.183 150 M CA -0.788 54.539 55.300 0.047 0.000 0.916 150 M CB 1.344 34.003 32.600 0.099 0.000 1.701 150 M HN 0.699 nan 8.290 nan 0.000 0.470 151 N N 2.574 121.352 118.700 0.129 0.000 2.688 151 N HA -0.190 4.551 4.740 0.001 0.000 0.258 151 N C -0.722 174.872 175.510 0.141 0.000 1.016 151 N CA 1.367 54.503 53.050 0.145 0.000 0.747 151 N CB -0.859 37.709 38.487 0.136 0.000 0.895 151 N HN 0.753 nan 8.380 nan 0.000 0.543 152 D N -2.004 118.478 120.400 0.138 0.000 2.882 152 D HA -0.199 4.441 4.640 0.001 0.000 0.229 152 D C -0.516 175.839 176.300 0.090 0.000 1.167 152 D CA 1.799 55.870 54.000 0.118 0.000 0.759 152 D CB -1.767 39.128 40.800 0.158 0.000 1.088 152 D HN 0.572 nan 8.370 nan 0.000 0.425 153 T N -0.794 113.772 114.554 0.020 0.000 2.893 153 T HA 0.565 4.915 4.350 0.001 0.000 0.293 153 T C 0.090 174.712 174.700 -0.131 0.000 1.027 153 T CA -0.687 61.350 62.100 -0.105 0.000 0.988 153 T CB 2.885 71.689 68.868 -0.107 0.000 1.043 153 T HN -0.153 nan 8.240 nan 0.000 0.461 154 V N 4.094 123.889 119.914 -0.199 0.000 2.311 154 V HA 0.435 4.555 4.120 0.001 0.000 0.275 154 V C -0.463 175.578 176.094 -0.088 0.000 1.022 154 V CA -0.656 61.575 62.300 -0.114 0.000 0.830 154 V CB 0.255 32.029 31.823 -0.082 0.000 1.012 154 V HN 0.654 nan 8.190 nan 0.000 0.452 155 L N 4.906 126.086 121.223 -0.071 0.000 2.331 155 L HA 0.582 4.922 4.340 0.001 0.000 0.275 155 L C 0.389 177.229 176.870 -0.049 0.000 1.022 155 L CA -0.641 54.167 54.840 -0.053 0.000 0.812 155 L CB 1.484 43.519 42.059 -0.041 0.000 1.257 155 L HN 0.662 nan 8.230 nan 0.000 0.435 156 D N 1.390 121.768 120.400 -0.038 0.000 2.339 156 D HA 0.032 4.672 4.640 0.001 0.000 0.245 156 D C 0.964 177.231 176.300 -0.055 0.000 1.115 156 D CA -0.269 53.696 54.000 -0.058 0.000 0.917 156 D CB 1.918 42.685 40.800 -0.056 0.000 1.192 156 D HN 0.658 nan 8.370 nan 0.000 0.428 157 G N 0.990 109.755 108.800 -0.060 0.000 2.509 157 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 157 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 157 G C 1.527 176.426 174.900 -0.000 0.000 1.124 157 G CA 0.243 45.326 45.100 -0.028 0.000 0.776 157 G HN 0.592 nan 8.290 nan 0.000 0.547 158 R N -0.147 120.336 120.500 -0.029 0.000 2.066 158 R HA 0.005 4.345 4.340 0.001 0.000 0.224 158 R C 1.881 178.054 176.300 -0.211 0.000 1.122 158 R CA 1.432 57.401 56.100 -0.219 0.000 0.974 158 R CB -0.150 30.078 30.300 -0.119 0.000 0.871 158 R HN 0.226 nan 8.270 nan 0.000 0.435 159 D N -0.025 120.333 120.400 -0.069 0.000 2.249 159 D HA -0.035 4.605 4.640 0.001 0.000 0.205 159 D C 0.206 176.510 176.300 0.006 0.000 0.962 159 D CA 0.114 54.109 54.000 -0.008 0.000 0.860 159 D CB 0.263 41.111 40.800 0.080 0.000 0.955 159 D HN -0.039 nan 8.370 nan 0.000 0.505 160 V N 0.052 119.972 119.914 0.010 0.000 2.788 160 V HA 0.281 4.401 4.120 0.001 0.000 0.307 160 V C 0.153 176.313 176.094 0.110 0.000 1.069 160 V CA 0.953 63.291 62.300 0.064 0.000 1.173 160 V CB 0.991 32.837 31.823 0.038 0.000 0.925 160 V HN 0.228 nan 8.190 nan 0.000 0.492 161 T N 5.295 119.965 114.554 0.193 0.000 2.830 161 T HA 0.287 4.638 4.350 0.001 0.000 0.322 161 T C -1.052 173.723 174.700 0.125 0.000 1.501 161 T CA -0.782 61.423 62.100 0.176 0.000 1.036 161 T CB 1.321 70.234 68.868 0.075 0.000 1.379 161 T HN 0.879 nan 8.240 nan 0.000 0.493 162 K N 2.281 122.668 120.400 -0.022 0.000 2.273 162 K HA 0.331 4.651 4.320 0.001 0.000 0.287 162 K C 1.425 177.907 176.600 -0.197 0.000 1.089 162 K CA 0.108 56.169 56.287 -0.376 0.000 0.909 162 K CB 0.392 32.667 32.500 -0.375 0.000 1.123 162 K HN 0.723 nan 8.250 nan 0.000 0.473 163 T N 0.513 114.955 114.554 -0.186 0.000 3.067 163 T HA 0.020 4.370 4.350 0.001 0.000 0.257 163 T C 0.548 175.193 174.700 -0.093 0.000 1.105 163 T CA 0.067 62.109 62.100 -0.096 0.000 1.104 163 T CB 0.031 68.866 68.868 -0.055 0.000 0.925 163 T HN 0.485 nan 8.240 nan 0.000 0.498 164 N N 0.352 118.971 118.700 -0.136 0.000 2.284 164 N HA 0.170 4.910 4.740 0.001 0.000 0.289 164 N C 0.711 176.152 175.510 -0.114 0.000 1.179 164 N CA 0.163 53.153 53.050 -0.099 0.000 0.774 164 N CB 2.380 40.818 38.487 -0.080 0.000 1.548 164 N HN 0.184 nan 8.380 nan 0.000 0.473 165 T N -2.180 112.331 114.554 -0.072 0.000 3.055 165 T HA -0.030 4.320 4.350 0.001 0.000 0.265 165 T C 1.377 176.048 174.700 -0.049 0.000 1.111 165 T CA 1.760 63.827 62.100 -0.057 0.000 1.118 165 T CB -0.245 68.605 68.868 -0.031 0.000 0.909 165 T HN 0.677 nan 8.240 nan 0.000 0.501 166 T N -3.011 111.513 114.554 -0.050 0.000 3.029 166 T HA 0.187 4.537 4.350 0.001 0.000 0.256 166 T C 0.230 174.905 174.700 -0.042 0.000 0.914 166 T CA -0.307 61.769 62.100 -0.040 0.000 0.880 166 T CB -0.175 68.677 68.868 -0.026 0.000 1.246 166 T HN 0.193 nan 8.240 nan 0.000 0.523 167 D N 2.850 123.222 120.400 -0.046 0.000 2.458 167 D HA 0.076 4.716 4.640 0.001 0.000 0.243 167 D C 1.889 178.175 176.300 -0.025 0.000 1.146 167 D CA 0.346 54.326 54.000 -0.034 0.000 0.877 167 D CB 1.951 42.731 40.800 -0.033 0.000 1.176 167 D HN 0.205 nan 8.370 nan 0.000 0.461 168 V N 2.494 122.409 119.914 0.001 0.000 2.759 168 V HA -0.051 4.070 4.120 0.001 0.000 0.256 168 V C 1.493 177.622 176.094 0.058 0.000 1.080 168 V CA 1.588 63.907 62.300 0.033 0.000 1.101 168 V CB -0.845 31.000 31.823 0.036 0.000 0.698 168 V HN 0.544 nan 8.190 nan 0.000 0.477 169 A N -0.170 122.673 122.820 0.038 0.000 2.532 169 A HA 0.262 4.582 4.320 0.001 0.000 0.273 169 A C 1.883 179.482 177.584 0.025 0.000 1.342 169 A CA 0.690 52.761 52.037 0.057 0.000 0.929 169 A CB -0.702 18.329 19.000 0.052 0.000 1.051 169 A HN 0.488 nan 8.150 nan 0.000 0.521 170 T N -0.634 113.896 114.554 -0.040 0.000 2.788 170 T HA -0.048 4.303 4.350 0.001 0.000 0.268 170 T C 0.217 174.777 174.700 -0.232 0.000 1.044 170 T CA 1.035 63.026 62.100 -0.181 0.000 1.139 170 T CB -0.531 68.136 68.868 -0.335 0.000 0.867 170 T HN 0.302 nan 8.240 nan 0.000 0.454 171 F N 2.516 122.479 119.950 0.020 0.000 2.445 171 F HA 0.486 5.014 4.527 0.000 0.000 0.359 171 F C 0.639 176.445 175.800 0.010 0.000 1.101 171 F CA -0.223 57.785 58.000 0.013 0.000 1.177 171 F CB 0.708 39.714 39.000 0.009 0.000 1.110 171 F HN -0.033 nan 8.300 nan 0.000 0.522 172 K N 1.246 121.751 120.400 0.176 0.000 2.532 172 K HA 0.395 4.716 4.320 0.001 0.000 0.265 172 K C -1.038 175.617 176.600 0.091 0.000 0.948 172 K CA -1.020 55.330 56.287 0.106 0.000 0.842 172 K CB 2.170 34.709 32.500 0.064 0.000 1.392 172 K HN 0.230 nan 8.250 nan 0.000 0.436 173 S N 1.882 117.620 115.700 0.063 0.000 2.835 173 S HA 0.033 4.503 4.470 0.001 0.000 0.286 173 S C 1.304 175.928 174.600 0.039 0.000 1.194 173 S CA -0.557 57.675 58.200 0.054 0.000 1.031 173 S CB 0.042 63.275 63.200 0.055 0.000 1.216 173 S HN 0.516 nan 8.310 nan 0.000 0.502 174 V N 1.362 121.290 119.914 0.023 0.000 2.982 174 V HA -0.116 4.004 4.120 0.001 0.000 0.265 174 V C 1.284 177.347 176.094 -0.052 0.000 1.122 174 V CA 1.460 63.757 62.300 -0.005 0.000 1.143 174 V CB -0.476 31.344 31.823 -0.005 0.000 0.726 174 V HN 0.637 nan 8.190 nan 0.000 0.507 175 N N -1.220 117.432 118.700 -0.080 0.000 2.564 175 N HA 0.137 4.877 4.740 0.001 0.000 0.202 175 N C 1.247 176.492 175.510 -0.442 0.000 1.052 175 N CA 1.009 53.896 53.050 -0.271 0.000 0.872 175 N CB 0.270 38.565 38.487 -0.321 0.000 1.303 175 N HN 0.619 nan 8.380 nan 0.000 0.440 176 Y N 0.516 120.821 120.300 0.009 0.000 2.453 176 Y HA 0.402 4.953 4.550 0.000 0.000 0.247 176 Y C 1.270 177.181 175.900 0.018 0.000 1.124 176 Y CA 0.155 58.263 58.100 0.013 0.000 1.243 176 Y CB 0.696 39.160 38.460 0.007 0.000 1.213 176 Y HN 0.018 nan 8.280 nan 0.000 0.523 177 G N 1.523 110.396 108.800 0.122 0.000 2.795 177 G HA2 -0.176 3.784 3.960 0.001 0.000 0.664 177 G HA3 -0.176 3.784 3.960 0.001 0.000 0.664 177 G C -2.698 172.235 174.900 0.054 0.000 1.381 177 G CA -0.958 44.193 45.100 0.085 0.000 0.853 177 G HN 0.009 nan 8.290 nan 0.000 0.545 178 P HA 0.312 nan 4.420 nan 0.000 0.272 178 P C 1.102 178.367 177.300 -0.058 0.000 1.240 178 P CA -0.354 62.683 63.100 -0.105 0.000 0.791 178 P CB 0.660 32.153 31.700 -0.345 0.000 0.978 179 L N -0.440 120.759 121.223 -0.040 0.000 2.298 179 L HA 0.300 4.640 4.340 0.001 0.000 0.209 179 L C 1.445 178.379 176.870 0.107 0.000 1.084 179 L CA 0.936 55.828 54.840 0.085 0.000 0.816 179 L CB -0.414 41.745 42.059 0.168 0.000 0.967 179 L HN 0.574 nan 8.230 nan 0.000 0.460 180 G N -2.018 106.705 108.800 -0.129 0.000 2.559 180 G HA2 0.491 4.451 3.960 0.001 0.000 0.291 180 G HA3 0.491 4.451 3.960 0.001 0.000 0.291 180 G C -2.246 172.397 174.900 -0.429 0.000 1.424 180 G CA -0.411 44.535 45.100 -0.257 0.000 0.786 180 G HN -0.220 nan 8.290 nan 0.000 0.485 181 Y N -0.528 119.691 120.300 -0.134 0.000 2.409 181 Y HA 0.618 5.168 4.550 0.001 0.000 0.343 181 Y C 0.478 176.339 175.900 -0.065 0.000 0.973 181 Y CA -0.675 57.392 58.100 -0.055 0.000 1.064 181 Y CB 2.240 40.715 38.460 0.024 0.000 1.207 181 Y HN 0.361 nan 8.280 nan 0.000 0.452 182 I N 3.855 124.493 120.570 0.112 0.000 2.353 182 I HA 0.262 4.432 4.170 0.001 0.000 0.293 182 I C -0.488 175.697 176.117 0.113 0.000 0.992 182 I CA -0.363 60.968 61.300 0.052 0.000 1.268 182 I CB 0.754 38.740 38.000 -0.022 0.000 1.387 182 I HN 0.544 nan 8.210 nan 0.000 0.478 183 H N 6.562 125.669 119.070 0.061 0.000 3.172 183 H HA 0.250 4.807 4.556 0.001 0.000 0.322 183 H C -0.715 174.666 175.328 0.089 0.000 1.003 183 H CA -0.618 55.482 56.048 0.085 0.000 1.466 183 H CB 1.171 30.968 29.762 0.059 0.000 1.673 183 H HN 0.717 nan 8.280 nan 0.000 0.512 184 N N 2.692 121.477 118.700 0.142 0.000 2.696 184 N HA -0.254 4.486 4.740 0.001 0.000 0.256 184 N C 1.059 176.661 175.510 0.153 0.000 1.031 184 N CA 0.557 53.712 53.050 0.176 0.000 0.730 184 N CB -0.554 38.050 38.487 0.194 0.000 0.894 184 N HN 1.065 nan 8.380 nan 0.000 0.544 185 G N -0.977 107.906 108.800 0.138 0.000 2.228 185 G HA2 -0.382 3.578 3.960 0.001 0.000 0.270 185 G HA3 -0.382 3.578 3.960 0.001 0.000 0.270 185 G C 0.122 175.046 174.900 0.040 0.000 0.976 185 G CA 0.909 46.059 45.100 0.083 0.000 0.636 185 G HN 0.369 nan 8.290 nan 0.000 0.542 186 K N 0.320 120.763 120.400 0.071 0.000 2.159 186 K HA 0.682 5.002 4.320 0.001 0.000 0.266 186 K C 0.241 176.858 176.600 0.028 0.000 0.975 186 K CA -0.619 55.699 56.287 0.051 0.000 0.865 186 K CB 1.505 34.046 32.500 0.070 0.000 1.087 186 K HN 0.312 nan 8.250 nan 0.000 0.446 187 I N 1.649 122.202 120.570 -0.028 0.000 2.378 187 I HA 0.110 4.280 4.170 0.001 0.000 0.291 187 I C -0.162 175.876 176.117 -0.131 0.000 0.992 187 I CA -0.791 60.423 61.300 -0.143 0.000 1.154 187 I CB 1.685 39.494 38.000 -0.319 0.000 1.315 187 I HN 0.388 nan 8.210 nan 0.000 0.448 188 D N 6.294 126.627 120.400 -0.112 0.000 2.473 188 D HA 0.223 4.864 4.640 0.001 0.000 0.226 188 D C -1.130 175.142 176.300 -0.046 0.000 1.089 188 D CA -0.198 53.790 54.000 -0.020 0.000 0.883 188 D CB 0.362 41.191 40.800 0.048 0.000 1.029 188 D HN 0.135 nan 8.370 nan 0.000 0.517 189 Y N 1.858 122.192 120.300 0.056 0.000 2.316 189 Y HA 0.291 4.841 4.550 0.000 0.000 0.331 189 Y C 1.361 177.288 175.900 0.045 0.000 1.083 189 Y CA 0.030 58.154 58.100 0.039 0.000 1.206 189 Y CB 1.709 40.179 38.460 0.017 0.000 1.195 189 Y HN 0.403 nan 8.280 nan 0.000 0.497 190 Q N 2.219 122.156 119.800 0.229 0.000 2.081 190 Q HA 0.274 4.614 4.340 0.001 0.000 0.220 190 Q C -0.252 175.819 176.000 0.119 0.000 0.775 190 Q CA -0.072 55.820 55.803 0.147 0.000 0.983 190 Q CB 1.195 30.010 28.738 0.128 0.000 1.188 190 Q HN 0.517 nan 8.270 nan 0.000 0.458 191 R N -0.407 120.173 120.500 0.135 0.000 2.781 191 R HA 0.632 4.973 4.340 0.001 0.000 0.269 191 R C -1.005 175.321 176.300 0.044 0.000 1.025 191 R CA -0.451 55.697 56.100 0.081 0.000 0.914 191 R CB 1.818 32.166 30.300 0.080 0.000 1.236 191 R HN -0.088 nan 8.270 nan 0.000 0.465 192 T N 1.685 116.242 114.554 0.006 0.000 3.159 192 T HA 0.401 4.752 4.350 0.001 0.000 0.343 192 T C -2.751 171.936 174.700 -0.022 0.000 1.364 192 T CA -1.040 61.044 62.100 -0.026 0.000 1.102 192 T CB 1.399 70.240 68.868 -0.045 0.000 1.263 192 T HN 0.408 nan 8.240 nan 0.000 0.477 193 P HA 0.335 nan 4.420 nan 0.000 0.268 193 P C 0.423 177.727 177.300 0.007 0.000 1.204 193 P CA -0.293 62.792 63.100 -0.025 0.000 0.768 193 P CB 1.119 32.805 31.700 -0.023 0.000 0.842 194 A N 4.666 127.450 122.820 -0.061 0.000 1.935 194 A HA -0.008 4.312 4.320 0.001 0.000 0.214 194 A C 1.237 178.791 177.584 -0.050 0.000 1.178 194 A CA 0.437 52.435 52.037 -0.065 0.000 0.640 194 A CB -0.251 18.680 19.000 -0.115 0.000 0.825 194 A HN 0.461 nan 8.150 nan 0.000 0.447 195 R N 1.429 121.904 120.500 -0.041 0.000 2.623 195 R HA 0.116 4.456 4.340 0.001 0.000 0.271 195 R C -0.435 175.890 176.300 0.042 0.000 1.043 195 R CA 0.175 56.260 56.100 -0.024 0.000 1.083 195 R CB 0.210 30.519 30.300 0.016 0.000 0.974 195 R HN 0.411 nan 8.270 nan 0.000 0.436 196 K N 3.664 124.040 120.400 -0.039 0.000 2.382 196 K HA 0.049 4.370 4.320 0.001 0.000 0.275 196 K C 0.528 177.224 176.600 0.159 0.000 1.009 196 K CA 0.284 56.549 56.287 -0.037 0.000 0.970 196 K CB 0.394 32.869 32.500 -0.042 0.000 0.934 196 K HN 0.718 nan 8.250 nan 0.000 0.479 197 H N -0.936 118.192 119.070 0.095 0.000 2.959 197 H HA 0.232 4.788 4.556 0.000 0.000 0.296 197 H C 0.553 175.878 175.328 -0.005 0.000 1.421 197 H CA -0.284 55.796 56.048 0.054 0.000 1.206 197 H CB 0.279 30.051 29.762 0.017 0.000 1.891 197 H HN 0.750 nan 8.280 nan 0.000 0.573 198 T N -0.187 114.463 114.554 0.160 0.000 2.773 198 T HA -0.410 3.940 4.350 0.001 0.000 0.100 198 T C 1.879 176.564 174.700 -0.024 0.000 1.738 198 T CA 3.541 65.665 62.100 0.041 0.000 0.777 198 T CB -2.200 66.725 68.868 0.095 0.000 0.867 198 T HN 1.143 nan 8.240 nan 0.000 0.395 199 S N 1.423 117.106 115.700 -0.029 0.000 2.488 199 S HA -0.075 4.395 4.470 0.001 0.000 0.246 199 S C 1.065 175.622 174.600 -0.071 0.000 0.992 199 S CA 1.507 59.675 58.200 -0.053 0.000 0.963 199 S CB -0.446 62.729 63.200 -0.043 0.000 0.754 199 S HN 0.752 nan 8.310 nan 0.000 0.519 200 D N 1.929 122.278 120.400 -0.086 0.000 2.463 200 D HA 0.152 4.793 4.640 0.001 0.000 0.224 200 D C 0.374 176.668 176.300 -0.010 0.000 1.174 200 D CA 0.263 54.219 54.000 -0.072 0.000 0.829 200 D CB 0.768 41.497 40.800 -0.119 0.000 0.993 200 D HN 0.647 nan 8.370 nan 0.000 0.497 201 T N -2.089 112.433 114.554 -0.055 0.000 2.918 201 T HA 0.388 4.738 4.350 0.001 0.000 0.286 201 T C -1.722 172.795 174.700 -0.306 0.000 1.026 201 T CA -1.567 60.439 62.100 -0.157 0.000 1.031 201 T CB 2.921 71.695 68.868 -0.156 0.000 1.046 201 T HN -0.268 nan 8.240 nan 0.000 0.479 202 P HA 0.109 nan 4.420 nan 0.000 0.227 202 P C 0.085 177.071 177.300 -0.523 0.000 1.161 202 P CA 0.122 62.894 63.100 -0.546 0.000 0.788 202 P CB -0.099 31.216 31.700 -0.642 0.000 0.822 203 F N 1.733 121.544 119.950 -0.233 0.000 2.538 203 F HA 0.289 4.816 4.527 0.000 0.000 0.371 203 F C 0.790 176.476 175.800 -0.190 0.000 1.087 203 F CA 0.048 57.914 58.000 -0.225 0.000 1.250 203 F CB -0.243 38.564 39.000 -0.323 0.000 1.110 203 F HN -0.119 nan 8.300 nan 0.000 0.570 204 D N 1.864 122.281 120.400 0.029 0.000 2.478 204 D HA 0.276 4.917 4.640 0.001 0.000 0.240 204 D C 0.022 176.326 176.300 0.007 0.000 1.364 204 D CA -0.487 53.504 54.000 -0.015 0.000 0.987 204 D CB 1.308 42.089 40.800 -0.030 0.000 1.328 204 D HN 0.264 nan 8.370 nan 0.000 0.584 205 V N 1.398 121.313 119.914 0.002 0.000 3.620 205 V HA 0.131 4.251 4.120 0.001 0.000 0.286 205 V C 1.726 177.846 176.094 0.043 0.000 1.288 205 V CA 0.399 62.724 62.300 0.043 0.000 1.178 205 V CB -0.169 31.710 31.823 0.094 0.000 0.986 205 V HN 0.407 nan 8.190 nan 0.000 0.431 206 S N 1.552 117.265 115.700 0.022 0.000 2.381 206 S HA -0.227 4.244 4.470 0.001 0.000 0.230 206 S C 1.835 176.451 174.600 0.027 0.000 1.052 206 S CA 2.218 60.430 58.200 0.021 0.000 1.068 206 S CB -0.269 62.936 63.200 0.008 0.000 0.918 206 S HN 0.686 nan 8.310 nan 0.000 0.448 207 K N 0.148 120.563 120.400 0.025 0.000 2.374 207 K HA 0.260 4.581 4.320 0.001 0.000 0.196 207 K C -0.091 176.528 176.600 0.031 0.000 1.023 207 K CA -0.017 56.285 56.287 0.025 0.000 1.103 207 K CB -0.088 32.422 32.500 0.018 0.000 0.848 207 K HN 0.260 nan 8.250 nan 0.000 0.528 208 L N 1.558 122.807 121.223 0.043 0.000 2.436 208 L HA 0.091 4.431 4.340 0.001 0.000 0.265 208 L C 1.226 178.126 176.870 0.049 0.000 1.168 208 L CA 0.261 55.131 54.840 0.050 0.000 0.815 208 L CB 0.379 42.481 42.059 0.071 0.000 1.109 208 L HN 0.021 nan 8.230 nan 0.000 0.462 209 N N 0.763 119.486 118.700 0.039 0.000 2.166 209 N HA 0.099 4.839 4.740 0.001 0.000 0.213 209 N C -0.621 174.903 175.510 0.023 0.000 1.222 209 N CA 0.083 53.151 53.050 0.029 0.000 0.900 209 N CB 1.009 39.507 38.487 0.017 0.000 1.055 209 N HN 0.815 nan 8.380 nan 0.000 0.515 210 E N -0.160 120.058 120.200 0.031 0.000 2.401 210 E HA 0.437 4.787 4.350 0.001 0.000 0.280 210 E C -1.433 175.193 176.600 0.043 0.000 1.039 210 E CA -0.751 55.662 56.400 0.021 0.000 0.814 210 E CB 1.227 30.925 29.700 -0.002 0.000 1.275 210 E HN -0.162 nan 8.360 nan 0.000 0.448 211 L N 0.600 121.849 121.223 0.043 0.000 2.319 211 L HA 0.602 4.942 4.340 0.001 0.000 0.267 211 L C -2.210 174.685 176.870 0.043 0.000 1.011 211 L CA -2.463 52.421 54.840 0.073 0.000 0.818 211 L CB 1.318 43.456 42.059 0.131 0.000 1.316 211 L HN 0.461 nan 8.230 nan 0.000 0.432 212 P HA -0.035 nan 4.420 nan 0.000 0.272 212 P C -1.134 176.182 177.300 0.027 0.000 1.239 212 P CA -0.059 63.063 63.100 0.036 0.000 0.807 212 P CB 0.344 32.083 31.700 0.065 0.000 0.951 213 K N 0.880 121.275 120.400 -0.008 0.000 2.316 213 K HA 0.429 4.749 4.320 0.001 0.000 0.267 213 K C -0.990 175.765 176.600 0.257 0.000 1.025 213 K CA -0.411 55.858 56.287 -0.031 0.000 0.896 213 K CB 0.928 33.125 32.500 -0.505 0.000 1.124 213 K HN 0.132 nan 8.250 nan 0.000 0.451 214 V N 1.476 121.591 119.914 0.334 0.000 2.540 214 V HA 0.649 4.769 4.120 0.001 0.000 0.302 214 V C 0.413 176.647 176.094 0.234 0.000 1.035 214 V CA -0.922 61.559 62.300 0.302 0.000 0.873 214 V CB 2.095 34.038 31.823 0.201 0.000 0.992 214 V HN 0.852 nan 8.190 nan 0.000 0.428 215 G N 3.483 112.311 108.800 0.046 0.000 2.537 215 G HA2 0.817 4.777 3.960 0.001 0.000 0.308 215 G HA3 0.817 4.777 3.960 0.001 0.000 0.308 215 G C -1.303 173.565 174.900 -0.053 0.000 1.237 215 G CA -0.679 44.345 45.100 -0.126 0.000 0.968 215 G HN 0.584 nan 8.290 nan 0.000 0.481 216 I N 1.075 121.624 120.570 -0.036 0.000 2.410 216 I HA 0.303 4.473 4.170 0.001 0.000 0.286 216 I C -0.374 175.754 176.117 0.018 0.000 1.009 216 I CA -0.809 60.499 61.300 0.014 0.000 1.111 216 I CB 2.013 40.050 38.000 0.063 0.000 1.262 216 I HN 0.057 nan 8.210 nan 0.000 0.443 217 V N 6.006 125.931 119.914 0.018 0.000 2.713 217 V HA 0.346 4.466 4.120 0.001 0.000 0.307 217 V C -0.781 175.398 176.094 0.141 0.000 1.052 217 V CA -0.765 61.564 62.300 0.048 0.000 0.967 217 V CB 1.865 33.681 31.823 -0.011 0.000 1.019 217 V HN 0.454 nan 8.190 nan 0.000 0.459 218 Y N 2.226 122.549 120.300 0.038 0.000 2.446 218 Y HA 0.487 5.038 4.550 0.001 0.000 0.338 218 Y C 0.219 176.169 175.900 0.084 0.000 1.055 218 Y CA -0.739 57.413 58.100 0.086 0.000 1.101 218 Y CB 1.755 40.299 38.460 0.140 0.000 1.221 218 Y HN 0.622 nan 8.280 nan 0.000 0.460 219 N N 4.409 122.946 118.700 -0.272 0.000 2.321 219 N HA 0.349 5.089 4.740 0.001 0.000 0.299 219 N C -1.711 173.700 175.510 -0.165 0.000 1.048 219 N CA -0.239 52.652 53.050 -0.265 0.000 0.836 219 N CB 2.222 40.574 38.487 -0.226 0.000 1.269 219 N HN 0.657 nan 8.380 nan 0.000 0.486 220 Y N -1.359 118.869 120.300 -0.120 0.000 2.853 220 Y HA 0.647 5.197 4.550 0.000 0.000 0.326 220 Y C -0.823 174.979 175.900 -0.163 0.000 1.384 220 Y CA -1.535 56.510 58.100 -0.093 0.000 1.077 220 Y CB 0.167 38.625 38.460 -0.003 0.000 1.395 220 Y HN 0.404 nan 8.280 nan 0.000 0.451 221 A N 1.233 124.080 122.820 0.044 0.000 2.488 221 A HA 0.319 4.639 4.320 0.001 0.000 0.249 221 A C 0.500 177.931 177.584 -0.255 0.000 1.083 221 A CA 0.601 52.581 52.037 -0.094 0.000 0.768 221 A CB -1.061 17.952 19.000 0.022 0.000 1.017 221 A HN 1.083 nan 8.150 nan 0.000 0.496 222 N N -0.789 117.522 118.700 -0.648 0.000 2.747 222 N HA -0.160 4.580 4.740 0.001 0.000 0.249 222 N C 0.214 175.250 175.510 -0.791 0.000 1.107 222 N CA 0.493 53.146 53.050 -0.661 0.000 0.707 222 N CB -1.208 37.185 38.487 -0.156 0.000 1.054 222 N HN 1.277 nan 8.380 nan 0.000 0.555 223 A N -0.067 121.908 122.820 -1.409 0.000 2.507 223 A HA 0.406 4.726 4.320 0.001 0.000 0.235 223 A C 0.706 178.020 177.584 -0.450 0.000 1.070 223 A CA 0.733 52.046 52.037 -1.207 0.000 0.768 223 A CB 0.575 18.813 19.000 -1.269 0.000 1.011 223 A HN 0.462 nan 8.150 nan 0.000 0.502 224 S N -0.371 115.226 115.700 -0.172 0.000 2.578 224 S HA 0.404 4.875 4.470 0.001 0.000 0.283 224 S C 0.552 175.166 174.600 0.022 0.000 1.195 224 S CA -0.105 58.097 58.200 0.004 0.000 1.050 224 S CB 0.867 64.107 63.200 0.066 0.000 1.012 224 S HN 0.696 nan 8.310 nan 0.000 0.511 225 D N 4.024 124.454 120.400 0.051 0.000 2.354 225 D HA -0.007 4.634 4.640 0.001 0.000 0.209 225 D C 1.795 178.113 176.300 0.031 0.000 1.015 225 D CA 0.264 54.289 54.000 0.043 0.000 0.867 225 D CB -0.418 40.413 40.800 0.053 0.000 0.933 225 D HN 0.534 nan 8.370 nan 0.000 0.520 226 L N 0.186 121.430 121.223 0.035 0.000 2.051 226 L HA -0.134 4.206 4.340 0.001 0.000 0.214 226 L C -0.300 176.580 176.870 0.018 0.000 1.076 226 L CA 1.646 56.503 54.840 0.029 0.000 0.758 226 L CB -1.909 40.169 42.059 0.032 0.000 0.890 226 L HN 0.112 nan 8.230 nan 0.000 0.433 227 P HA -0.102 nan 4.420 nan 0.000 0.217 227 P C 1.570 178.854 177.300 -0.027 0.000 1.151 227 P CA 1.603 64.702 63.100 -0.001 0.000 0.828 227 P CB 0.032 31.744 31.700 0.020 0.000 0.788 228 A N 0.515 123.324 122.820 -0.017 0.000 1.858 228 A HA -0.233 4.087 4.320 0.001 0.000 0.216 228 A C 2.055 179.628 177.584 -0.020 0.000 1.190 228 A CA 1.884 53.902 52.037 -0.032 0.000 0.617 228 A CB -1.130 17.855 19.000 -0.025 0.000 0.827 228 A HN 0.125 nan 8.150 nan 0.000 0.443 229 K N -0.081 120.320 120.400 0.002 0.000 2.044 229 K HA -0.146 4.175 4.320 0.001 0.000 0.210 229 K C 2.299 178.909 176.600 0.017 0.000 1.049 229 K CA 1.295 57.591 56.287 0.016 0.000 0.927 229 K CB -0.459 32.054 32.500 0.023 0.000 0.713 229 K HN 0.439 nan 8.250 nan 0.000 0.443 230 A N 1.775 124.599 122.820 0.006 0.000 1.883 230 A HA -0.161 4.159 4.320 0.001 0.000 0.217 230 A C 2.180 179.774 177.584 0.017 0.000 1.186 230 A CA 1.463 53.507 52.037 0.012 0.000 0.624 230 A CB -0.758 18.241 19.000 -0.002 0.000 0.822 230 A HN 0.197 nan 8.150 nan 0.000 0.444 231 L N -0.730 120.460 121.223 -0.054 0.000 2.275 231 L HA -0.113 4.227 4.340 0.001 0.000 0.215 231 L C 2.373 179.309 176.870 0.110 0.000 1.119 231 L CA 0.495 55.260 54.840 -0.126 0.000 0.790 231 L CB -0.465 41.349 42.059 -0.409 0.000 0.919 231 L HN 0.246 nan 8.230 nan 0.000 0.443 232 V N -0.245 119.710 119.914 0.070 0.000 2.256 232 V HA -0.224 3.896 4.120 0.001 0.000 0.240 232 V C 2.046 178.201 176.094 0.102 0.000 1.036 232 V CA 1.835 64.190 62.300 0.092 0.000 1.008 232 V CB -0.400 31.457 31.823 0.056 0.000 0.648 232 V HN 0.378 nan 8.190 nan 0.000 0.453 233 D N 0.951 121.398 120.400 0.078 0.000 2.190 233 D HA -0.152 4.488 4.640 0.001 0.000 0.200 233 D C 1.861 178.212 176.300 0.085 0.000 0.992 233 D CA 1.636 55.677 54.000 0.068 0.000 0.854 233 D CB -0.327 40.505 40.800 0.053 0.000 0.936 233 D HN 0.470 nan 8.370 nan 0.000 0.462 234 A N 0.064 122.963 122.820 0.131 0.000 2.252 234 A HA 0.385 4.705 4.320 0.001 0.000 0.207 234 A C 1.439 179.105 177.584 0.136 0.000 1.194 234 A CA 0.764 52.895 52.037 0.157 0.000 0.809 234 A CB -0.539 18.615 19.000 0.257 0.000 0.814 234 A HN 0.230 nan 8.150 nan 0.000 0.482 235 G N -1.087 107.791 108.800 0.129 0.000 2.370 235 G HA2 -0.269 3.691 3.960 0.001 0.000 0.295 235 G HA3 -0.269 3.691 3.960 0.001 0.000 0.295 235 G C -0.401 174.521 174.900 0.036 0.000 1.045 235 G CA 0.044 45.188 45.100 0.073 0.000 1.199 235 G HN 0.399 nan 8.290 nan 0.000 0.513 236 Y N 0.416 120.730 120.300 0.023 0.000 2.320 236 Y HA 0.298 4.848 4.550 0.001 0.000 0.334 236 Y C 1.637 177.557 175.900 0.032 0.000 1.055 236 Y CA -0.513 57.602 58.100 0.026 0.000 1.143 236 Y CB 1.142 39.617 38.460 0.025 0.000 1.193 236 Y HN 0.304 nan 8.280 nan 0.000 0.477 237 D N 2.120 122.582 120.400 0.104 0.000 2.149 237 D HA -0.059 4.581 4.640 0.001 0.000 0.198 237 D C 0.806 177.183 176.300 0.129 0.000 0.990 237 D CA 1.416 55.473 54.000 0.095 0.000 0.839 237 D CB 0.236 41.074 40.800 0.063 0.000 0.948 237 D HN 0.697 nan 8.370 nan 0.000 0.460 238 G N -0.739 108.167 108.800 0.176 0.000 2.690 238 G HA2 0.634 4.594 3.960 0.001 0.000 0.291 238 G HA3 0.634 4.594 3.960 0.001 0.000 0.291 238 G C -1.412 173.568 174.900 0.133 0.000 1.403 238 G CA -0.611 44.573 45.100 0.141 0.000 0.864 238 G HN 0.023 nan 8.290 nan 0.000 0.480 239 I N 0.370 120.979 120.570 0.065 0.000 2.571 239 I HA 0.323 4.493 4.170 0.001 0.000 0.289 239 I C -0.748 175.359 176.117 -0.017 0.000 1.115 239 I CA -0.969 60.337 61.300 0.010 0.000 1.045 239 I CB 2.516 40.497 38.000 -0.032 0.000 1.238 239 I HN 0.177 nan 8.210 nan 0.000 0.424 240 V N 4.183 124.095 119.914 -0.002 0.000 2.394 240 V HA 0.327 4.448 4.120 0.001 0.000 0.282 240 V C 0.226 176.295 176.094 -0.041 0.000 1.031 240 V CA -0.413 61.883 62.300 -0.006 0.000 0.881 240 V CB 1.769 33.631 31.823 0.066 0.000 0.982 240 V HN 0.778 nan 8.190 nan 0.000 0.451 241 S N 4.386 120.027 115.700 -0.098 0.000 2.422 241 S HA 0.610 5.080 4.470 0.001 0.000 0.308 241 S C 0.243 174.792 174.600 -0.084 0.000 1.097 241 S CA -0.374 57.755 58.200 -0.119 0.000 1.099 241 S CB 0.850 63.912 63.200 -0.230 0.000 0.976 241 S HN 1.044 nan 8.310 nan 0.000 0.471 242 A N 5.065 127.857 122.820 -0.048 0.000 2.807 242 A HA 0.590 4.911 4.320 0.001 0.000 0.307 242 A C 0.915 178.383 177.584 -0.194 0.000 1.532 242 A CA -0.261 51.739 52.037 -0.063 0.000 1.215 242 A CB -0.808 18.227 19.000 0.058 0.000 1.127 242 A HN 0.975 nan 8.150 nan 0.000 0.543 243 G N 0.385 109.094 108.800 -0.152 0.000 2.621 243 G HA2 0.488 4.449 3.960 0.001 0.000 0.271 243 G HA3 0.488 4.449 3.960 0.001 0.000 0.271 243 G C 0.250 175.055 174.900 -0.158 0.000 1.236 243 G CA 0.184 45.189 45.100 -0.158 0.000 0.958 243 G HN 1.422 nan 8.290 nan 0.000 0.512 244 V N -1.319 118.526 119.914 -0.115 0.000 2.617 244 V HA 0.820 4.940 4.120 0.001 0.000 0.298 244 V C 1.193 177.262 176.094 -0.041 0.000 1.048 244 V CA 0.382 62.632 62.300 -0.083 0.000 0.964 244 V CB 0.355 32.146 31.823 -0.054 0.000 1.004 244 V HN 2.280 nan 8.190 nan 0.000 0.466 245 G N 3.295 112.079 108.800 -0.027 0.000 2.611 245 G HA2 -0.371 3.590 3.960 0.001 0.000 0.301 245 G HA3 -0.371 3.590 3.960 0.001 0.000 0.301 245 G C 0.411 175.307 174.900 -0.008 0.000 1.233 245 G CA 0.707 45.801 45.100 -0.010 0.000 0.993 245 G HN 1.445 nan 8.290 nan 0.000 0.553 246 N N 2.773 121.475 118.700 0.003 0.000 3.303 246 N HA 0.423 5.163 4.740 0.001 0.000 0.304 246 N C 1.415 176.928 175.510 0.006 0.000 1.302 246 N CA 1.441 54.496 53.050 0.009 0.000 1.213 246 N CB -0.901 37.598 38.487 0.020 0.000 1.481 246 N HN 2.031 nan 8.380 nan 0.000 0.546 247 G N 1.103 109.895 108.800 -0.014 0.000 2.166 247 G HA2 -0.315 3.645 3.960 0.001 0.000 0.260 247 G HA3 -0.315 3.645 3.960 0.001 0.000 0.260 247 G C 0.107 174.981 174.900 -0.042 0.000 0.986 247 G CA -0.077 45.002 45.100 -0.036 0.000 0.683 247 G HN 0.533 nan 8.290 nan 0.000 0.527 248 N N -0.422 118.268 118.700 -0.016 0.000 2.444 248 N HA 0.574 5.315 4.740 0.001 0.000 0.255 248 N C 0.255 175.759 175.510 -0.011 0.000 1.255 248 N CA 0.171 53.229 53.050 0.013 0.000 0.933 248 N CB 0.816 39.321 38.487 0.031 0.000 1.143 248 N HN 0.252 nan 8.380 nan 0.000 0.453 249 L N 0.837 122.088 121.223 0.047 0.000 2.323 249 L HA 0.379 4.719 4.340 0.001 0.000 0.265 249 L C -0.330 176.607 176.870 0.111 0.000 1.012 249 L CA -0.918 53.945 54.840 0.039 0.000 0.820 249 L CB 0.618 42.661 42.059 -0.026 0.000 1.334 249 L HN 0.395 nan 8.230 nan 0.000 0.427 250 Y N 1.335 121.604 120.300 -0.051 0.000 2.346 250 Y HA 0.119 4.670 4.550 0.000 0.000 0.330 250 Y C 1.557 177.454 175.900 -0.006 0.000 1.178 250 Y CA -0.112 57.950 58.100 -0.064 0.000 1.331 250 Y CB 0.812 39.181 38.460 -0.152 0.000 1.253 250 Y HN 0.700 nan 8.280 nan 0.000 0.529 251 K N 2.012 121.988 120.400 -0.707 0.000 2.023 251 K HA -0.330 3.990 4.320 0.001 0.000 0.227 251 K C 1.921 178.376 176.600 -0.242 0.000 1.054 251 K CA 2.853 58.840 56.287 -0.500 0.000 0.977 251 K CB -0.478 31.648 32.500 -0.623 0.000 0.733 251 K HN 0.886 nan 8.250 nan 0.000 0.451 252 S N 0.265 115.803 115.700 -0.271 0.000 2.404 252 S HA -0.208 4.262 4.470 0.001 0.000 0.230 252 S C 2.045 176.681 174.600 0.062 0.000 1.046 252 S CA 2.009 60.210 58.200 0.002 0.000 1.135 252 S CB -0.643 62.657 63.200 0.167 0.000 1.056 252 S HN 0.297 nan 8.310 nan 0.000 0.426 253 V N 1.358 121.331 119.914 0.097 0.000 2.380 253 V HA -0.209 3.912 4.120 0.001 0.000 0.251 253 V C 1.906 178.015 176.094 0.024 0.000 1.063 253 V CA 2.038 64.363 62.300 0.041 0.000 1.055 253 V CB -0.953 30.876 31.823 0.011 0.000 0.657 253 V HN 0.413 nan 8.190 nan 0.000 0.455 254 F N 1.658 121.546 119.950 -0.102 0.000 2.075 254 F HA -0.172 4.355 4.527 0.000 0.000 0.297 254 F C 2.281 178.044 175.800 -0.062 0.000 1.113 254 F CA 2.002 59.932 58.000 -0.115 0.000 1.218 254 F CB -0.564 38.350 39.000 -0.143 0.000 0.984 254 F HN 0.223 nan 8.300 nan 0.000 0.472 255 D N -0.391 120.203 120.400 0.323 0.000 2.087 255 D HA -0.183 4.457 4.640 0.001 0.000 0.192 255 D C 2.241 178.622 176.300 0.134 0.000 0.993 255 D CA 2.341 56.470 54.000 0.214 0.000 0.828 255 D CB -0.973 39.883 40.800 0.093 0.000 0.968 255 D HN 0.282 nan 8.370 nan 0.000 0.448 256 T N 1.774 116.376 114.554 0.081 0.000 2.665 256 T HA -0.148 4.202 4.350 0.001 0.000 0.268 256 T C 2.260 176.986 174.700 0.043 0.000 1.035 256 T CA 0.836 62.967 62.100 0.052 0.000 1.151 256 T CB -0.427 68.459 68.868 0.030 0.000 0.862 256 T HN 0.135 nan 8.240 nan 0.000 0.438 257 L N 0.498 121.720 121.223 -0.002 0.000 2.156 257 L HA 0.001 4.342 4.340 0.001 0.000 0.208 257 L C 3.069 180.023 176.870 0.140 0.000 1.095 257 L CA 0.914 55.739 54.840 -0.026 0.000 0.770 257 L CB -0.694 41.214 42.059 -0.253 0.000 0.914 257 L HN 0.264 nan 8.230 nan 0.000 0.439 258 A N -0.239 122.682 122.820 0.169 0.000 1.902 258 A HA -0.197 4.123 4.320 0.001 0.000 0.217 258 A C 2.366 180.052 177.584 0.170 0.000 1.181 258 A CA 2.380 54.556 52.037 0.232 0.000 0.623 258 A CB -0.811 18.329 19.000 0.233 0.000 0.818 258 A HN 0.356 nan 8.150 nan 0.000 0.443 259 T N 0.102 114.737 114.554 0.134 0.000 2.770 259 T HA 0.057 4.407 4.350 0.001 0.000 0.263 259 T C 2.230 176.983 174.700 0.090 0.000 1.039 259 T CA 1.430 63.591 62.100 0.101 0.000 1.142 259 T CB -0.447 68.470 68.868 0.082 0.000 0.868 259 T HN 0.579 nan 8.240 nan 0.000 0.435 260 A N 1.339 124.211 122.820 0.088 0.000 2.070 260 A HA 0.153 4.474 4.320 0.001 0.000 0.220 260 A C 2.555 180.195 177.584 0.093 0.000 1.159 260 A CA 1.703 53.788 52.037 0.080 0.000 0.656 260 A CB -0.910 18.131 19.000 0.068 0.000 0.800 260 A HN 0.501 nan 8.150 nan 0.000 0.453 261 A N -0.242 122.654 122.820 0.127 0.000 1.902 261 A HA -0.128 4.193 4.320 0.001 0.000 0.217 261 A C 2.069 179.699 177.584 0.075 0.000 1.181 261 A CA 2.108 54.223 52.037 0.130 0.000 0.623 261 A CB -0.323 18.776 19.000 0.165 0.000 0.818 261 A HN 0.399 nan 8.150 nan 0.000 0.443 262 K N -0.443 119.997 120.400 0.066 0.000 1.984 262 K HA -0.043 4.277 4.320 0.001 0.000 0.209 262 K C 1.983 178.609 176.600 0.044 0.000 1.046 262 K CA 1.862 58.176 56.287 0.046 0.000 0.934 262 K CB -1.149 31.379 32.500 0.047 0.000 0.717 262 K HN 0.410 nan 8.250 nan 0.000 0.438 263 T N -0.580 114.004 114.554 0.051 0.000 2.792 263 T HA -0.145 4.206 4.350 0.001 0.000 0.268 263 T C 1.148 175.875 174.700 0.046 0.000 1.059 263 T CA 1.627 63.755 62.100 0.047 0.000 1.136 263 T CB -0.428 68.471 68.868 0.052 0.000 0.846 263 T HN 0.550 nan 8.240 nan 0.000 0.489 264 G N 0.528 109.359 108.800 0.052 0.000 2.147 264 G HA2 -0.146 3.815 3.960 0.001 0.000 0.128 264 G HA3 -0.146 3.815 3.960 0.001 0.000 0.128 264 G C 0.033 174.970 174.900 0.062 0.000 1.026 264 G CA -0.167 44.964 45.100 0.051 0.000 0.693 264 G HN 0.493 nan 8.290 nan 0.000 0.499 265 T N 1.356 115.953 114.554 0.073 0.000 2.806 265 T HA 0.654 5.004 4.350 0.001 0.000 0.290 265 T C 0.652 175.404 174.700 0.087 0.000 0.966 265 T CA 0.478 62.627 62.100 0.083 0.000 1.060 265 T CB 1.795 70.715 68.868 0.086 0.000 0.927 265 T HN 1.323 nan 8.240 nan 0.000 0.485 266 A N 3.573 126.444 122.820 0.086 0.000 2.438 266 A HA 0.489 4.809 4.320 0.001 0.000 0.280 266 A C 0.021 177.644 177.584 0.064 0.000 1.160 266 A CA -0.402 51.683 52.037 0.080 0.000 0.821 266 A CB -0.213 18.841 19.000 0.088 0.000 1.101 266 A HN 0.700 nan 8.150 nan 0.000 0.515 267 V N 4.714 124.667 119.914 0.066 0.000 2.378 267 V HA 0.360 4.481 4.120 0.001 0.000 0.288 267 V C -0.143 175.915 176.094 -0.059 0.000 1.016 267 V CA -0.465 61.838 62.300 0.006 0.000 0.840 267 V CB 1.407 33.256 31.823 0.043 0.000 0.994 267 V HN 0.616 nan 8.190 nan 0.000 0.431 268 V N 5.873 125.707 119.914 -0.134 0.000 2.513 268 V HA 0.538 4.658 4.120 0.001 0.000 0.299 268 V C 0.078 176.050 176.094 -0.203 0.000 1.035 268 V CA -0.846 61.327 62.300 -0.212 0.000 0.889 268 V CB 2.054 33.730 31.823 -0.244 0.000 0.988 268 V HN 0.789 nan 8.190 nan 0.000 0.440 269 R N 2.417 122.799 120.500 -0.197 0.000 2.265 269 R HA 0.643 4.983 4.340 0.001 0.000 0.328 269 R C -0.237 176.014 176.300 -0.082 0.000 0.969 269 R CA -0.086 55.908 56.100 -0.177 0.000 0.832 269 R CB 1.727 31.917 30.300 -0.184 0.000 1.139 269 R HN 0.741 nan 8.270 nan 0.000 0.457 270 S N 1.053 116.720 115.700 -0.056 0.000 2.823 270 S HA 0.599 5.069 4.470 0.001 0.000 0.316 270 S C -0.874 173.712 174.600 -0.023 0.000 1.116 270 S CA -0.548 57.652 58.200 -0.000 0.000 0.911 270 S CB 1.868 65.095 63.200 0.046 0.000 1.276 270 S HN 0.451 nan 8.310 nan 0.000 0.565 271 S N -0.987 114.710 115.700 -0.004 0.000 2.570 271 S HA 0.470 4.940 4.470 0.001 0.000 0.286 271 S C 0.456 175.047 174.600 -0.016 0.000 1.099 271 S CA -0.699 57.484 58.200 -0.028 0.000 0.913 271 S CB 1.254 64.444 63.200 -0.016 0.000 1.085 271 S HN 0.746 nan 8.310 nan 0.000 0.480 272 R N 1.418 121.881 120.500 -0.062 0.000 2.240 272 R HA 0.257 4.597 4.340 0.001 0.000 0.203 272 R C 0.129 176.447 176.300 0.029 0.000 1.011 272 R CA 0.240 56.332 56.100 -0.013 0.000 1.007 272 R CB -0.826 29.371 30.300 -0.172 0.000 0.911 272 R HN 0.309 nan 8.270 nan 0.000 0.468 273 V N 4.661 124.576 119.914 0.002 0.000 2.485 273 V HA 0.016 4.136 4.120 0.001 0.000 0.287 273 V C -0.967 175.138 176.094 0.019 0.000 1.022 273 V CA -1.073 61.233 62.300 0.011 0.000 1.067 273 V CB 0.998 32.821 31.823 0.000 0.000 0.967 273 V HN 0.267 nan 8.190 nan 0.000 0.479 274 P HA -0.093 nan 4.420 nan 0.000 0.218 274 P C 0.574 177.878 177.300 0.006 0.000 1.146 274 P CA 1.093 64.204 63.100 0.018 0.000 0.813 274 P CB 0.299 32.008 31.700 0.015 0.000 0.778 275 T N -1.131 113.422 114.554 -0.002 0.000 2.900 275 T HA 0.596 4.946 4.350 0.001 0.000 0.295 275 T C -0.237 174.451 174.700 -0.020 0.000 1.044 275 T CA 0.310 62.399 62.100 -0.018 0.000 0.995 275 T CB 1.960 70.813 68.868 -0.025 0.000 1.072 275 T HN 0.339 nan 8.240 nan 0.000 0.473 276 G N 0.855 109.634 108.800 -0.036 0.000 2.612 276 G HA2 0.421 4.381 3.960 0.001 0.000 0.686 276 G HA3 0.421 4.381 3.960 0.001 0.000 0.686 276 G C -0.655 174.243 174.900 -0.003 0.000 1.274 276 G CA -0.457 44.626 45.100 -0.029 0.000 0.849 276 G HN 1.059 nan 8.290 nan 0.000 0.595 277 A N -0.207 122.620 122.820 0.010 0.000 2.306 277 A HA 0.891 5.211 4.320 0.001 0.000 0.330 277 A C 0.526 178.133 177.584 0.038 0.000 1.146 277 A CA 0.395 52.456 52.037 0.039 0.000 0.827 277 A CB 1.174 20.209 19.000 0.057 0.000 1.178 277 A HN 1.557 nan 8.150 nan 0.000 0.490 278 T N 2.495 117.079 114.554 0.050 0.000 2.738 278 T HA 0.468 4.819 4.350 0.001 0.000 0.298 278 T C 0.589 175.321 174.700 0.053 0.000 0.962 278 T CA 0.069 62.194 62.100 0.041 0.000 0.972 278 T CB 0.069 68.957 68.868 0.034 0.000 0.928 278 T HN 0.873 nan 8.240 nan 0.000 0.474 279 T N 1.616 116.199 114.554 0.048 0.000 2.902 279 T HA 0.307 4.657 4.350 0.001 0.000 0.280 279 T C 1.158 175.892 174.700 0.057 0.000 0.992 279 T CA -0.872 61.260 62.100 0.054 0.000 1.015 279 T CB 1.404 70.301 68.868 0.048 0.000 1.044 279 T HN 0.497 nan 8.240 nan 0.000 0.520 280 Q N -0.203 119.633 119.800 0.059 0.000 2.269 280 Q HA 0.061 4.402 4.340 0.001 0.000 0.201 280 Q C 0.155 176.192 176.000 0.062 0.000 0.946 280 Q CA 0.689 56.530 55.803 0.062 0.000 0.877 280 Q CB 0.102 28.875 28.738 0.058 0.000 0.963 280 Q HN 0.754 nan 8.270 nan 0.000 0.472 281 D N 0.385 120.817 120.400 0.053 0.000 2.557 281 D HA 0.388 5.028 4.640 0.001 0.000 0.236 281 D C -0.818 175.512 176.300 0.050 0.000 1.154 281 D CA -0.213 53.817 54.000 0.049 0.000 0.985 281 D CB 0.294 41.117 40.800 0.039 0.000 1.010 281 D HN 0.238 nan 8.370 nan 0.000 0.516 282 A N 2.273 125.130 122.820 0.062 0.000 4.015 282 A HA 0.442 4.763 4.320 0.001 0.000 0.233 282 A C 0.986 178.614 177.584 0.073 0.000 0.909 282 A CA -0.396 51.677 52.037 0.060 0.000 0.683 282 A CB 0.241 19.277 19.000 0.059 0.000 1.540 282 A HN 0.253 nan 8.150 nan 0.000 0.809 283 E N -0.295 119.951 120.200 0.077 0.000 2.012 283 E HA -0.024 4.326 4.350 0.001 0.000 0.197 283 E C 0.574 177.258 176.600 0.140 0.000 1.007 283 E CA 1.569 58.023 56.400 0.089 0.000 0.816 283 E CB -0.287 29.461 29.700 0.081 0.000 0.762 283 E HN 0.389 nan 8.360 nan 0.000 0.451 284 V N 1.784 121.810 119.914 0.186 0.000 2.715 284 V HA 0.012 4.132 4.120 0.001 0.000 0.299 284 V C -0.012 176.242 176.094 0.266 0.000 1.054 284 V CA 0.122 62.599 62.300 0.295 0.000 1.077 284 V CB 1.130 33.153 31.823 0.333 0.000 0.972 284 V HN 0.215 nan 8.190 nan 0.000 0.484 285 D N 2.536 123.141 120.400 0.342 0.000 2.505 285 D HA 0.172 4.812 4.640 0.001 0.000 0.242 285 D C 0.890 177.303 176.300 0.187 0.000 1.136 285 D CA -0.366 53.754 54.000 0.201 0.000 0.954 285 D CB 0.470 41.329 40.800 0.099 0.000 1.002 285 D HN 0.501 nan 8.370 nan 0.000 0.512 286 D N 2.496 123.001 120.400 0.174 0.000 2.190 286 D HA -0.247 4.393 4.640 0.001 0.000 0.200 286 D C 1.851 178.129 176.300 -0.036 0.000 0.992 286 D CA 1.234 55.300 54.000 0.110 0.000 0.854 286 D CB 0.026 40.912 40.800 0.144 0.000 0.936 286 D HN 0.576 nan 8.370 nan 0.000 0.462 287 A N 1.366 124.161 122.820 -0.041 0.000 1.892 287 A HA -0.258 4.063 4.320 0.001 0.000 0.218 287 A C 2.145 179.625 177.584 -0.174 0.000 1.188 287 A CA 2.083 54.071 52.037 -0.083 0.000 0.631 287 A CB -0.547 18.416 19.000 -0.061 0.000 0.822 287 A HN 0.225 nan 8.150 nan 0.000 0.447 288 K N -1.962 118.260 120.400 -0.297 0.000 2.103 288 K HA -0.132 4.189 4.320 0.001 0.000 0.204 288 K C 1.608 177.861 176.600 -0.577 0.000 1.052 288 K CA 1.552 57.545 56.287 -0.490 0.000 0.945 288 K CB -0.251 31.797 32.500 -0.753 0.000 0.722 288 K HN 0.542 nan 8.250 nan 0.000 0.443 289 Y N -0.751 119.339 120.300 -0.350 0.000 2.503 289 Y HA 0.238 4.788 4.550 0.000 0.000 0.278 289 Y C 1.510 177.041 175.900 -0.614 0.000 1.111 289 Y CA 0.518 58.242 58.100 -0.626 0.000 1.270 289 Y CB 0.577 38.277 38.460 -1.267 0.000 1.063 289 Y HN 0.338 nan 8.280 nan 0.000 0.548 290 G N -0.749 107.875 108.800 -0.293 0.000 2.141 290 G HA2 -0.254 3.706 3.960 0.001 0.000 0.231 290 G HA3 -0.254 3.706 3.960 0.001 0.000 0.231 290 G C -0.155 174.754 174.900 0.015 0.000 0.984 290 G CA -0.430 44.599 45.100 -0.118 0.000 0.660 290 G HN 0.079 nan 8.290 nan 0.000 0.525 291 F N -0.048 119.909 119.950 0.011 0.000 2.406 291 F HA 0.646 5.173 4.527 0.000 0.000 0.327 291 F C 0.877 176.632 175.800 -0.075 0.000 1.153 291 F CA -1.563 56.404 58.000 -0.055 0.000 1.218 291 F CB 1.155 40.104 39.000 -0.084 0.000 1.215 291 F HN -0.027 nan 8.300 nan 0.000 0.570 292 V N 1.386 121.337 119.914 0.061 0.000 2.555 292 V HA 0.713 4.833 4.120 0.001 0.000 0.302 292 V C -0.095 175.901 176.094 -0.163 0.000 1.038 292 V CA -1.240 60.993 62.300 -0.113 0.000 0.887 292 V CB 1.397 33.027 31.823 -0.320 0.000 0.991 292 V HN 0.934 nan 8.190 nan 0.000 0.434 293 A N 2.799 125.561 122.820 -0.097 0.000 2.301 293 A HA 0.547 4.867 4.320 0.001 0.000 0.298 293 A C 1.195 178.758 177.584 -0.036 0.000 1.185 293 A CA 0.222 52.232 52.037 -0.044 0.000 0.830 293 A CB 0.819 19.838 19.000 0.031 0.000 1.112 293 A HN 1.151 nan 8.150 nan 0.000 0.508 294 S N 2.353 118.073 115.700 0.033 0.000 2.453 294 S HA 0.343 4.813 4.470 0.001 0.000 0.231 294 S C 1.389 176.178 174.600 0.315 0.000 1.005 294 S CA 0.980 59.343 58.200 0.272 0.000 0.949 294 S CB -0.782 62.554 63.200 0.228 0.000 0.774 294 S HN 2.594 nan 8.310 nan 0.000 0.510 295 G N 1.500 110.409 108.800 0.181 0.000 2.509 295 G HA2 -0.348 3.612 3.960 0.001 0.000 0.256 295 G HA3 -0.348 3.612 3.960 0.001 0.000 0.256 295 G C 0.786 175.757 174.900 0.117 0.000 1.152 295 G CA 0.999 46.191 45.100 0.152 0.000 0.951 295 G HN 1.116 nan 8.290 nan 0.000 0.559 296 T N -0.059 114.562 114.554 0.112 0.000 3.100 296 T HA 0.492 4.843 4.350 0.001 0.000 0.253 296 T C 1.351 176.080 174.700 0.049 0.000 1.118 296 T CA 0.753 62.899 62.100 0.076 0.000 1.058 296 T CB -0.140 68.788 68.868 0.101 0.000 0.953 296 T HN 0.630 nan 8.240 nan 0.000 0.515 297 L N 3.677 124.936 121.223 0.061 0.000 2.455 297 L HA 0.279 4.619 4.340 0.001 0.000 0.272 297 L C 0.664 177.571 176.870 0.062 0.000 1.174 297 L CA -0.756 54.096 54.840 0.021 0.000 0.869 297 L CB -0.017 42.075 42.059 0.054 0.000 1.130 297 L HN 0.374 nan 8.230 nan 0.000 0.474 298 N N 3.987 122.709 118.700 0.038 0.000 2.327 298 N HA 0.241 4.981 4.740 0.001 0.000 0.257 298 N C -2.182 173.384 175.510 0.094 0.000 1.281 298 N CA -1.638 51.449 53.050 0.061 0.000 0.942 298 N CB -0.148 38.370 38.487 0.053 0.000 1.199 298 N HN 0.137 nan 8.380 nan 0.000 0.532 299 P HA -0.238 nan 4.420 nan 0.000 0.214 299 P C 1.240 178.625 177.300 0.141 0.000 1.163 299 P CA 1.922 65.093 63.100 0.117 0.000 0.889 299 P CB -0.073 31.699 31.700 0.119 0.000 0.790 300 Q N -0.119 119.764 119.800 0.139 0.000 2.364 300 Q HA -0.123 4.217 4.340 0.001 0.000 0.207 300 Q C 1.431 177.550 176.000 0.199 0.000 0.970 300 Q CA 1.491 57.395 55.803 0.168 0.000 0.888 300 Q CB -0.619 28.217 28.738 0.162 0.000 0.951 300 Q HN 0.333 nan 8.270 nan 0.000 0.469 301 K N 0.219 120.715 120.400 0.161 0.000 2.308 301 K HA 0.231 4.551 4.320 0.001 0.000 0.197 301 K C 2.078 178.819 176.600 0.234 0.000 1.049 301 K CA 0.594 56.990 56.287 0.181 0.000 0.991 301 K CB 0.204 32.674 32.500 -0.051 0.000 0.836 301 K HN 0.206 nan 8.250 nan 0.000 0.500 302 A N 2.070 125.024 122.820 0.223 0.000 2.019 302 A HA -0.179 4.141 4.320 0.001 0.000 0.219 302 A C 2.116 179.910 177.584 0.350 0.000 1.164 302 A CA 1.319 53.568 52.037 0.354 0.000 0.644 302 A CB -0.397 18.814 19.000 0.351 0.000 0.805 302 A HN 0.224 nan 8.150 nan 0.000 0.449 303 R N -0.274 120.385 120.500 0.264 0.000 2.062 303 R HA -0.083 4.258 4.340 0.001 0.000 0.231 303 R C 1.868 178.310 176.300 0.237 0.000 1.136 303 R CA 1.820 58.067 56.100 0.244 0.000 0.948 303 R CB -0.628 29.806 30.300 0.224 0.000 0.845 303 R HN 0.203 nan 8.270 nan 0.000 0.430 304 V N 1.588 121.650 119.914 0.246 0.000 2.278 304 V HA -0.292 3.829 4.120 0.001 0.000 0.251 304 V C 2.348 178.430 176.094 -0.021 0.000 1.062 304 V CA 1.980 64.382 62.300 0.169 0.000 1.038 304 V CB -0.620 31.266 31.823 0.104 0.000 0.646 304 V HN 0.388 nan 8.190 nan 0.000 0.447 305 L N -0.929 120.269 121.223 -0.042 0.000 2.156 305 L HA -0.044 4.296 4.340 0.001 0.000 0.208 305 L C 2.066 178.893 176.870 -0.073 0.000 1.095 305 L CA 1.589 56.275 54.840 -0.256 0.000 0.770 305 L CB -0.568 41.216 42.059 -0.457 0.000 0.914 305 L HN 0.283 nan 8.230 nan 0.000 0.439 306 L N -0.747 120.600 121.223 0.206 0.000 2.056 306 L HA -0.183 4.158 4.340 0.001 0.000 0.207 306 L C 2.439 179.397 176.870 0.148 0.000 1.078 306 L CA 1.667 56.686 54.840 0.298 0.000 0.749 306 L CB -0.727 41.521 42.059 0.316 0.000 0.901 306 L HN 0.408 nan 8.230 nan 0.000 0.433 307 Q N -0.746 119.121 119.800 0.111 0.000 2.030 307 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 307 Q C 2.269 178.276 176.000 0.013 0.000 0.986 307 Q CA 1.976 57.835 55.803 0.094 0.000 0.843 307 Q CB -0.359 28.471 28.738 0.152 0.000 0.904 307 Q HN 0.498 nan 8.270 nan 0.000 0.420 308 L N 0.141 121.270 121.223 -0.157 0.000 2.141 308 L HA -0.149 4.192 4.340 0.001 0.000 0.209 308 L C 2.480 179.232 176.870 -0.197 0.000 1.094 308 L CA 0.739 55.349 54.840 -0.382 0.000 0.763 308 L CB -0.555 40.851 42.059 -1.088 0.000 0.908 308 L HN 0.223 nan 8.230 nan 0.000 0.437 309 A N 0.194 122.963 122.820 -0.084 0.000 1.930 309 A HA -0.129 4.191 4.320 0.001 0.000 0.217 309 A C 2.219 179.922 177.584 0.197 0.000 1.175 309 A CA 1.205 53.371 52.037 0.215 0.000 0.627 309 A CB -0.582 18.576 19.000 0.264 0.000 0.815 309 A HN 0.359 nan 8.150 nan 0.000 0.443 310 L N 0.175 121.480 121.223 0.135 0.000 2.201 310 L HA -0.123 4.218 4.340 0.001 0.000 0.212 310 L C 2.678 179.610 176.870 0.105 0.000 1.105 310 L CA 1.557 56.467 54.840 0.117 0.000 0.775 310 L CB -0.700 41.421 42.059 0.102 0.000 0.913 310 L HN 0.633 nan 8.230 nan 0.000 0.440 311 T N -3.781 110.838 114.554 0.109 0.000 3.163 311 T HA -0.105 4.245 4.350 0.001 0.000 0.260 311 T C 1.314 176.080 174.700 0.110 0.000 1.156 311 T CA 0.790 62.952 62.100 0.102 0.000 1.072 311 T CB 0.052 68.983 68.868 0.105 0.000 0.937 311 T HN 0.456 nan 8.240 nan 0.000 0.528 312 Q N -0.693 119.184 119.800 0.129 0.000 2.040 312 Q HA 0.265 4.606 4.340 0.001 0.000 0.212 312 Q C 0.045 176.096 176.000 0.086 0.000 0.766 312 Q CA -0.042 55.819 55.803 0.098 0.000 0.967 312 Q CB 1.681 30.477 28.738 0.096 0.000 1.202 312 Q HN 0.497 nan 8.270 nan 0.000 0.446 313 T N -1.005 113.609 114.554 0.100 0.000 2.717 313 T HA 0.269 4.620 4.350 0.001 0.000 0.315 313 T C -1.341 173.414 174.700 0.091 0.000 1.746 313 T CA -0.417 61.735 62.100 0.087 0.000 1.001 313 T CB 1.226 70.150 68.868 0.094 0.000 1.673 313 T HN -0.017 nan 8.240 nan 0.000 0.498 314 K N 0.486 120.932 120.400 0.077 0.000 2.582 314 K HA 0.195 4.515 4.320 0.001 0.000 0.204 314 K C -0.938 175.702 176.600 0.066 0.000 1.221 314 K CA -0.368 55.963 56.287 0.073 0.000 1.048 314 K CB 0.751 33.287 32.500 0.060 0.000 1.011 314 K HN 0.503 nan 8.250 nan 0.000 0.597 315 D N 2.351 122.790 120.400 0.065 0.000 2.325 315 D HA 0.106 4.746 4.640 0.001 0.000 0.251 315 D C -1.785 174.553 176.300 0.062 0.000 1.196 315 D CA -2.163 51.870 54.000 0.055 0.000 0.866 315 D CB 1.526 42.355 40.800 0.048 0.000 1.101 315 D HN -0.192 nan 8.370 nan 0.000 0.476 316 P HA -0.222 nan 4.420 nan 0.000 0.216 316 P C 1.105 178.435 177.300 0.050 0.000 1.154 316 P CA 1.150 64.278 63.100 0.046 0.000 0.865 316 P CB 0.237 31.956 31.700 0.031 0.000 0.789 317 Q N -0.641 119.185 119.800 0.043 0.000 2.124 317 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 317 Q C 2.235 178.277 176.000 0.069 0.000 0.977 317 Q CA 1.709 57.539 55.803 0.045 0.000 0.850 317 Q CB -0.578 28.178 28.738 0.031 0.000 0.901 317 Q HN 0.371 nan 8.270 nan 0.000 0.429 318 Q N -0.836 119.012 119.800 0.079 0.000 2.096 318 Q HA -0.003 4.337 4.340 0.001 0.000 0.197 318 Q C 2.082 178.178 176.000 0.159 0.000 0.964 318 Q CA 0.951 56.816 55.803 0.104 0.000 0.838 318 Q CB 0.040 28.832 28.738 0.091 0.000 0.906 318 Q HN 0.410 nan 8.270 nan 0.000 0.444 319 I N 0.954 121.622 120.570 0.164 0.000 2.264 319 I HA -0.320 3.850 4.170 0.001 0.000 0.248 319 I C 2.514 178.812 176.117 0.302 0.000 1.111 319 I CA 1.185 62.631 61.300 0.244 0.000 1.382 319 I CB -0.155 37.947 38.000 0.171 0.000 1.060 319 I HN 0.243 nan 8.210 nan 0.000 0.418 320 Q N 0.636 120.537 119.800 0.168 0.000 2.167 320 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 320 Q C 2.134 178.263 176.000 0.214 0.000 0.970 320 Q CA 1.522 57.418 55.803 0.155 0.000 0.855 320 Q CB -0.085 28.698 28.738 0.076 0.000 0.911 320 Q HN 0.393 nan 8.270 nan 0.000 0.438 321 Q N -0.332 119.575 119.800 0.179 0.000 2.224 321 Q HA -0.023 4.317 4.340 0.001 0.000 0.203 321 Q C 2.072 178.194 176.000 0.203 0.000 0.970 321 Q CA 0.963 56.855 55.803 0.149 0.000 0.865 321 Q CB 0.020 28.822 28.738 0.107 0.000 0.922 321 Q HN 0.519 nan 8.270 nan 0.000 0.445 322 I N -0.580 120.181 120.570 0.317 0.000 2.286 322 I HA -0.196 3.975 4.170 0.001 0.000 0.245 322 I C 1.533 177.885 176.117 0.392 0.000 1.104 322 I CA 0.782 62.341 61.300 0.432 0.000 1.397 322 I CB -0.259 38.030 38.000 0.482 0.000 1.072 322 I HN 0.021 nan 8.210 nan 0.000 0.417 323 F N 1.348 121.423 119.950 0.208 0.000 2.546 323 F HA -0.120 4.407 4.527 0.000 0.000 0.298 323 F C 1.663 177.536 175.800 0.121 0.000 1.120 323 F CA 1.077 59.183 58.000 0.175 0.000 1.456 323 F CB -0.729 38.353 39.000 0.136 0.000 1.088 323 F HN 0.129 nan 8.300 nan 0.000 0.572 324 N N -1.111 117.721 118.700 0.220 0.000 2.280 324 N HA 0.047 4.788 4.740 0.001 0.000 0.192 324 N C 1.095 176.597 175.510 -0.013 0.000 1.109 324 N CA 0.228 53.340 53.050 0.103 0.000 0.855 324 N CB 0.165 38.705 38.487 0.087 0.000 0.974 324 N HN 0.299 nan 8.380 nan 0.000 0.482 325 Q N -1.415 118.325 119.800 -0.101 0.000 2.179 325 Q HA 0.210 4.551 4.340 0.001 0.000 0.244 325 Q C -0.639 175.001 176.000 -0.601 0.000 0.808 325 Q CA 0.168 55.737 55.803 -0.389 0.000 0.955 325 Q CB 1.063 29.450 28.738 -0.585 0.000 1.141 325 Q HN 0.256 nan 8.270 nan 0.000 0.485 326 Y N 0.000 120.331 120.300 0.051 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 326 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 326 Y CB 0.000 38.514 38.460 0.091 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758