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 2rki_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK XXSTKWRKLV DFRELNKRTQ DFWEVQLGIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT TXXXXXXXXX XXXXXXYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXXTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.655 176.600 0.091 0.000 1.382 6 E CA 0.000 56.447 56.400 0.078 0.000 0.976 6 E CB 0.000 29.748 29.700 0.080 0.000 0.812 7 T N 1.320 115.927 114.554 0.087 0.000 2.770 7 T HA 0.569 4.918 4.350 -0.002 0.000 0.283 7 T C -0.759 173.998 174.700 0.094 0.000 0.988 7 T CA -0.498 61.660 62.100 0.097 0.000 0.957 7 T CB 0.951 69.874 68.868 0.092 0.000 0.930 7 T HN 0.025 nan 8.240 nan 0.000 0.443 8 V N 9.854 129.834 119.914 0.110 0.000 2.405 8 V HA 0.318 4.437 4.120 -0.002 0.000 0.264 8 V C -1.717 174.442 176.094 0.107 0.000 1.048 8 V CA -1.619 60.756 62.300 0.124 0.000 0.966 8 V CB 0.580 32.507 31.823 0.174 0.000 1.015 8 V HN 0.771 nan 8.190 nan 0.000 0.477 9 P HA 0.175 nan 4.420 nan 0.000 0.268 9 P C -0.788 176.539 177.300 0.044 0.000 1.204 9 P CA 0.119 63.264 63.100 0.075 0.000 0.768 9 P CB 1.109 32.860 31.700 0.086 0.000 0.842 10 V N 4.203 124.070 119.914 -0.078 0.000 2.604 10 V HA 0.394 4.513 4.120 -0.002 0.000 0.305 10 V C 0.316 176.388 176.094 -0.037 0.000 1.043 10 V CA -0.696 61.410 62.300 -0.323 0.000 0.888 10 V CB 2.135 33.333 31.823 -1.042 0.000 0.995 10 V HN 0.434 nan 8.190 nan 0.000 0.429 11 K N 3.786 124.204 120.400 0.030 0.000 2.203 11 K HA 0.652 4.971 4.320 -0.002 0.000 0.251 11 K C -0.706 175.980 176.600 0.144 0.000 0.944 11 K CA -0.696 55.672 56.287 0.135 0.000 0.829 11 K CB 2.728 35.299 32.500 0.118 0.000 1.125 11 K HN 0.460 nan 8.250 nan 0.000 0.430 12 L N 1.739 123.032 121.223 0.117 0.000 2.472 12 L HA 0.163 4.502 4.340 -0.002 0.000 0.260 12 L C 0.653 177.546 176.870 0.038 0.000 1.209 12 L CA -0.253 54.604 54.840 0.029 0.000 0.817 12 L CB 0.235 42.202 42.059 -0.153 0.000 1.106 12 L HN 0.332 nan 8.230 nan 0.000 0.479 13 K N 2.283 122.697 120.400 0.024 0.000 2.336 13 K HA 0.169 4.488 4.320 -0.002 0.000 0.290 13 K C -2.296 174.309 176.600 0.009 0.000 1.067 13 K CA -1.526 54.770 56.287 0.015 0.000 0.962 13 K CB 0.020 32.524 32.500 0.007 0.000 1.008 13 K HN 0.204 nan 8.250 nan 0.000 0.467 14 P HA -0.029 nan 4.420 nan 0.000 0.268 14 P C 0.421 177.729 177.300 0.014 0.000 1.205 14 P CA -0.028 63.084 63.100 0.019 0.000 0.771 14 P CB 0.823 32.538 31.700 0.025 0.000 0.858 15 G N 2.581 111.392 108.800 0.017 0.000 3.707 15 G HA2 0.168 4.127 3.960 -0.002 0.000 0.286 15 G HA3 0.168 4.127 3.960 -0.002 0.000 0.286 15 G C 0.310 175.223 174.900 0.021 0.000 1.112 15 G CA -0.236 44.878 45.100 0.024 0.000 0.861 15 G HN 0.368 nan 8.290 nan 0.000 0.534 16 M N 0.859 120.465 119.600 0.009 0.000 2.245 16 M HA 0.069 4.548 4.480 -0.002 0.000 0.335 16 M C 0.362 176.651 176.300 -0.019 0.000 1.155 16 M CA 0.340 55.641 55.300 0.001 0.000 1.055 16 M CB 0.471 33.065 32.600 -0.010 0.000 1.670 16 M HN 0.047 nan 8.290 nan 0.000 0.447 17 D N 1.332 121.737 120.400 0.009 0.000 2.432 17 D HA 0.471 5.110 4.640 -0.002 0.000 0.258 17 D C 0.138 176.382 176.300 -0.093 0.000 1.146 17 D CA -0.117 53.901 54.000 0.031 0.000 1.015 17 D CB 1.066 41.966 40.800 0.166 0.000 1.107 17 D HN 0.622 nan 8.370 nan 0.000 0.529 18 G N -0.119 108.568 108.800 -0.187 0.000 2.683 18 G HA2 0.314 4.273 3.960 -0.002 0.000 0.260 18 G HA3 0.314 4.273 3.960 -0.002 0.000 0.260 18 G C -2.241 172.637 174.900 -0.037 0.000 1.238 18 G CA -0.753 44.063 45.100 -0.473 0.000 0.934 18 G HN 0.421 nan 8.290 nan 0.000 0.534 19 P HA 0.239 nan 4.420 nan 0.000 0.276 19 P C -0.974 176.475 177.300 0.247 0.000 1.230 19 P CA 0.011 63.188 63.100 0.128 0.000 0.776 19 P CB 1.006 32.779 31.700 0.121 0.000 0.888 20 K N 2.105 122.621 120.400 0.193 0.000 2.920 20 K HA 0.352 4.671 4.320 -0.002 0.000 0.175 20 K C -0.894 175.780 176.600 0.123 0.000 1.099 20 K CA -0.498 55.890 56.287 0.168 0.000 0.939 20 K CB 1.166 33.751 32.500 0.142 0.000 1.148 20 K HN 0.208 nan 8.250 nan 0.000 0.613 21 V N 2.433 122.422 119.914 0.126 0.000 2.483 21 V HA 0.253 4.372 4.120 -0.002 0.000 0.295 21 V C 0.186 176.340 176.094 0.101 0.000 1.035 21 V CA -1.018 61.354 62.300 0.119 0.000 0.896 21 V CB 1.454 33.355 31.823 0.131 0.000 0.986 21 V HN 0.506 nan 8.190 nan 0.000 0.447 22 K N 2.749 123.209 120.400 0.100 0.000 2.202 22 K HA 0.455 4.774 4.320 -0.002 0.000 0.264 22 K C -0.291 176.355 176.600 0.076 0.000 1.010 22 K CA -0.650 55.676 56.287 0.066 0.000 0.940 22 K CB 0.918 33.444 32.500 0.044 0.000 0.983 22 K HN 0.499 nan 8.250 nan 0.000 0.475 23 Q N 2.172 121.986 119.800 0.024 0.000 2.295 23 Q HA 0.089 4.428 4.340 -0.002 0.000 0.259 23 Q C -1.554 174.459 176.000 0.022 0.000 0.976 23 Q CA -0.124 55.680 55.803 0.002 0.000 0.923 23 Q CB 0.467 29.184 28.738 -0.034 0.000 1.185 23 Q HN 0.624 nan 8.270 nan 0.000 0.410 24 W N 5.833 127.114 121.300 -0.032 0.000 2.150 24 W HA 0.309 4.968 4.660 -0.002 0.000 0.341 24 W C -1.819 174.699 176.519 -0.002 0.000 1.276 24 W CA -1.607 55.773 57.345 0.058 0.000 1.238 24 W CB 0.549 30.164 29.460 0.258 0.000 1.128 24 W HN 0.625 nan 8.180 nan 0.000 0.581 25 P HA 0.103 nan 4.420 nan 0.000 0.268 25 P C -0.970 176.414 177.300 0.140 0.000 1.205 25 P CA 0.407 63.476 63.100 -0.052 0.000 0.771 25 P CB 0.402 31.951 31.700 -0.253 0.000 0.858 26 L N 1.598 122.837 121.223 0.026 0.000 2.370 26 L HA 0.476 4.815 4.340 -0.002 0.000 0.266 26 L C 0.903 177.738 176.870 -0.058 0.000 1.002 26 L CA -0.912 53.927 54.840 -0.002 0.000 0.818 26 L CB 2.107 44.141 42.059 -0.042 0.000 1.325 26 L HN 0.338 nan 8.230 nan 0.000 0.418 27 T N -3.068 111.433 114.554 -0.088 0.000 2.748 27 T HA 0.062 4.411 4.350 -0.002 0.000 0.304 27 T C 0.944 175.578 174.700 -0.110 0.000 1.041 27 T CA -0.428 61.616 62.100 -0.093 0.000 1.033 27 T CB 1.285 70.098 68.868 -0.092 0.000 0.995 27 T HN 0.661 nan 8.240 nan 0.000 0.536 28 E N 0.901 121.050 120.200 -0.086 0.000 2.049 28 E HA -0.245 4.104 4.350 -0.002 0.000 0.198 28 E C 2.165 178.687 176.600 -0.129 0.000 1.007 28 E CA 2.155 58.503 56.400 -0.087 0.000 0.809 28 E CB -0.122 29.545 29.700 -0.054 0.000 0.749 28 E HN 0.958 nan 8.360 nan 0.000 0.450 29 E N 0.417 120.535 120.200 -0.136 0.000 2.204 29 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 29 E C 1.882 178.202 176.600 -0.467 0.000 0.989 29 E CA 0.926 57.213 56.400 -0.189 0.000 0.824 29 E CB -0.124 29.547 29.700 -0.049 0.000 0.756 29 E HN 0.095 nan 8.360 nan 0.000 0.477 30 K N 0.594 120.695 120.400 -0.498 0.000 2.116 30 K HA 0.030 4.349 4.320 -0.002 0.000 0.203 30 K C 2.185 178.540 176.600 -0.410 0.000 1.052 30 K CA 0.963 56.851 56.287 -0.665 0.000 0.952 30 K CB -0.038 32.179 32.500 -0.471 0.000 0.729 30 K HN 0.167 nan 8.250 nan 0.000 0.446 31 I N 1.392 121.808 120.570 -0.256 0.000 2.142 31 I HA -0.289 3.880 4.170 -0.002 0.000 0.240 31 I C 2.118 178.141 176.117 -0.157 0.000 1.078 31 I CA 1.124 62.326 61.300 -0.164 0.000 1.343 31 I CB -0.162 37.771 38.000 -0.111 0.000 1.046 31 I HN 0.048 nan 8.210 nan 0.000 0.405 32 K N 1.051 121.350 120.400 -0.168 0.000 2.063 32 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 32 K C 2.170 178.677 176.600 -0.154 0.000 1.048 32 K CA 1.696 57.906 56.287 -0.129 0.000 0.928 32 K CB -0.787 31.649 32.500 -0.105 0.000 0.713 32 K HN 0.350 nan 8.250 nan 0.000 0.442 33 A N 1.162 123.806 122.820 -0.293 0.000 1.933 33 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 33 A C 2.348 179.835 177.584 -0.161 0.000 1.175 33 A CA 1.246 53.104 52.037 -0.299 0.000 0.628 33 A CB -0.577 17.963 19.000 -0.767 0.000 0.814 33 A HN 0.205 nan 8.150 nan 0.000 0.444 34 L N -0.710 120.414 121.223 -0.166 0.000 2.109 34 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 34 L C 2.484 179.343 176.870 -0.019 0.000 1.086 34 L CA 0.701 55.496 54.840 -0.075 0.000 0.760 34 L CB -0.491 41.531 42.059 -0.061 0.000 0.910 34 L HN 0.235 nan 8.230 nan 0.000 0.437 35 V N -0.012 119.889 119.914 -0.022 0.000 2.261 35 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 35 V C 2.384 178.481 176.094 0.005 0.000 1.047 35 V CA 1.853 64.162 62.300 0.014 0.000 1.015 35 V CB -0.484 31.339 31.823 -0.000 0.000 0.642 35 V HN 0.451 nan 8.190 nan 0.000 0.446 36 E N -0.044 120.149 120.200 -0.011 0.000 2.049 36 E HA -0.239 4.110 4.350 -0.002 0.000 0.198 36 E C 2.183 178.779 176.600 -0.006 0.000 1.007 36 E CA 1.866 58.264 56.400 -0.003 0.000 0.809 36 E CB -0.267 29.437 29.700 0.007 0.000 0.749 36 E HN 0.554 nan 8.360 nan 0.000 0.450 37 I N 0.619 121.184 120.570 -0.008 0.000 2.226 37 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 37 I C 2.424 178.509 176.117 -0.053 0.000 1.100 37 I CA 0.785 62.078 61.300 -0.012 0.000 1.374 37 I CB -0.264 37.738 38.000 0.003 0.000 1.057 37 I HN 0.258 nan 8.210 nan 0.000 0.413 38 C N -0.010 119.242 119.300 -0.080 0.000 2.464 38 C HA -0.070 4.388 4.460 -0.002 0.000 0.278 38 C C 2.961 177.828 174.990 -0.206 0.000 1.375 38 C CA 0.875 59.757 59.018 -0.226 0.000 1.761 38 C CB -0.963 26.593 27.740 -0.306 0.000 1.944 38 C HN 0.495 nan 8.230 nan 0.000 0.509 39 T N 0.925 115.443 114.554 -0.060 0.000 2.746 39 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 39 T C 1.694 176.372 174.700 -0.038 0.000 1.039 39 T CA 1.437 63.530 62.100 -0.011 0.000 1.142 39 T CB -0.204 68.672 68.868 0.014 0.000 0.866 39 T HN 0.649 nan 8.240 nan 0.000 0.444 40 E N 0.694 120.867 120.200 -0.045 0.000 2.047 40 E HA -0.049 4.300 4.350 -0.002 0.000 0.191 40 E C 2.256 178.810 176.600 -0.076 0.000 0.987 40 E CA 0.997 57.368 56.400 -0.048 0.000 0.799 40 E CB -0.219 29.460 29.700 -0.035 0.000 0.752 40 E HN 0.471 nan 8.360 nan 0.000 0.449 41 M N 0.633 120.171 119.600 -0.103 0.000 2.202 41 M HA -0.197 4.282 4.480 -0.002 0.000 0.262 41 M C 2.368 178.589 176.300 -0.133 0.000 1.063 41 M CA 1.305 56.529 55.300 -0.127 0.000 1.097 41 M CB -0.167 32.346 32.600 -0.145 0.000 1.382 41 M HN 0.116 nan 8.290 nan 0.000 0.413 42 E N 0.878 120.998 120.200 -0.134 0.000 2.072 42 E HA -0.178 4.171 4.350 -0.002 0.000 0.190 42 E C 1.777 178.354 176.600 -0.039 0.000 0.982 42 E CA 1.032 57.385 56.400 -0.077 0.000 0.803 42 E CB 0.123 29.819 29.700 -0.007 0.000 0.755 42 E HN 0.433 nan 8.360 nan 0.000 0.453 43 K N 0.411 120.788 120.400 -0.038 0.000 2.063 43 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 43 K C 1.787 178.361 176.600 -0.044 0.000 1.048 43 K CA 1.743 58.011 56.287 -0.032 0.000 0.928 43 K CB -0.053 32.429 32.500 -0.030 0.000 0.713 43 K HN 0.204 nan 8.250 nan 0.000 0.442 44 E N -0.699 119.459 120.200 -0.070 0.000 2.502 44 E HA 0.024 4.373 4.350 -0.002 0.000 0.194 44 E C 0.706 177.259 176.600 -0.078 0.000 1.062 44 E CA 0.249 56.594 56.400 -0.092 0.000 0.867 44 E CB 0.419 30.027 29.700 -0.154 0.000 0.888 44 E HN 0.492 nan 8.360 nan 0.000 0.510 45 G N 1.761 110.530 108.800 -0.052 0.000 2.162 45 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.260 45 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.260 45 G C 0.891 175.784 174.900 -0.011 0.000 0.976 45 G CA 0.781 45.868 45.100 -0.023 0.000 0.655 45 G HN 0.289 nan 8.290 nan 0.000 0.533 46 K N -0.305 120.071 120.400 -0.039 0.000 2.228 46 K HA 0.295 4.614 4.320 -0.002 0.000 0.202 46 K C 1.497 178.070 176.600 -0.045 0.000 1.051 46 K CA 1.344 57.636 56.287 0.008 0.000 0.960 46 K CB 0.149 32.651 32.500 0.005 0.000 0.743 46 K HN 0.808 nan 8.250 nan 0.000 0.458 47 I N -3.422 117.066 120.570 -0.138 0.000 3.042 47 I HA 0.443 4.612 4.170 -0.002 0.000 0.310 47 I C -1.071 175.025 176.117 -0.035 0.000 1.117 47 I CA -0.998 60.196 61.300 -0.176 0.000 1.003 47 I CB 2.552 40.318 38.000 -0.391 0.000 1.228 47 I HN -0.320 nan 8.210 nan 0.000 0.443 48 S N 1.587 117.312 115.700 0.042 0.000 2.541 48 S HA 0.436 4.905 4.470 -0.002 0.000 0.280 48 S C -0.803 173.850 174.600 0.088 0.000 1.112 48 S CA -0.966 57.284 58.200 0.083 0.000 0.925 48 S CB 1.940 65.154 63.200 0.023 0.000 1.067 48 S HN 0.496 nan 8.310 nan 0.000 0.479 49 K N 2.068 122.469 120.400 0.002 0.000 2.414 49 K HA 0.294 4.613 4.320 -0.002 0.000 0.272 49 K C 0.001 176.494 176.600 -0.179 0.000 0.993 49 K CA 0.250 56.386 56.287 -0.253 0.000 0.964 49 K CB 0.124 32.459 32.500 -0.274 0.000 0.925 49 K HN 0.644 nan 8.250 nan 0.000 0.487 50 I N -2.504 117.929 120.570 -0.228 0.000 3.042 50 I HA 0.602 4.771 4.170 -0.002 0.000 0.310 50 I C 0.105 176.129 176.117 -0.154 0.000 1.117 50 I CA -1.136 60.071 61.300 -0.155 0.000 1.003 50 I CB 2.104 40.025 38.000 -0.131 0.000 1.228 50 I HN 0.527 nan 8.210 nan 0.000 0.443 51 G N 1.161 109.889 108.800 -0.119 0.000 2.531 51 G HA2 0.575 4.534 3.960 -0.002 0.000 0.313 51 G HA3 0.575 4.534 3.960 -0.002 0.000 0.313 51 G C -1.950 172.884 174.900 -0.110 0.000 1.238 51 G CA -1.410 43.624 45.100 -0.110 0.000 0.994 51 G HN 0.585 nan 8.290 nan 0.000 0.493 52 P HA -0.051 nan 4.420 nan 0.000 0.234 52 P C 1.173 178.407 177.300 -0.110 0.000 1.167 52 P CA 0.732 63.770 63.100 -0.102 0.000 0.763 52 P CB 0.264 31.911 31.700 -0.088 0.000 0.835 53 E N -0.400 119.738 120.200 -0.103 0.000 2.516 53 E HA -0.097 4.252 4.350 -0.002 0.000 0.199 53 E C 0.189 176.705 176.600 -0.140 0.000 1.069 53 E CA 0.279 56.614 56.400 -0.107 0.000 0.876 53 E CB -0.701 28.948 29.700 -0.084 0.000 0.843 53 E HN 0.099 nan 8.360 nan 0.000 0.530 54 N N 2.326 120.938 118.700 -0.145 0.000 2.462 54 N HA 0.115 4.854 4.740 -0.002 0.000 0.242 54 N C -1.899 173.455 175.510 -0.261 0.000 1.010 54 N CA -2.083 50.860 53.050 -0.179 0.000 0.939 54 N CB 1.540 39.971 38.487 -0.092 0.000 1.127 54 N HN -0.082 nan 8.380 nan 0.000 0.509 55 P HA 0.088 nan 4.420 nan 0.000 0.255 55 P C -0.629 176.412 177.300 -0.431 0.000 1.248 55 P CA 0.227 63.045 63.100 -0.471 0.000 0.807 55 P CB 0.031 31.417 31.700 -0.524 0.000 1.150 56 Y N 0.691 120.992 120.300 0.001 0.000 2.403 56 Y HA 0.574 5.123 4.550 -0.002 0.000 0.323 56 Y C 0.840 176.766 175.900 0.043 0.000 1.226 56 Y CA -0.849 57.275 58.100 0.040 0.000 1.235 56 Y CB 0.683 39.184 38.460 0.068 0.000 1.248 56 Y HN -0.157 nan 8.280 nan 0.000 0.489 57 N N -0.713 118.136 118.700 0.249 0.000 2.446 57 N HA 0.487 5.226 4.740 -0.002 0.000 0.272 57 N C -1.720 173.893 175.510 0.172 0.000 1.127 57 N CA -0.553 52.602 53.050 0.175 0.000 0.896 57 N CB 1.619 40.169 38.487 0.104 0.000 1.658 57 N HN 0.710 nan 8.380 nan 0.000 0.483 58 T N -0.150 114.497 114.554 0.155 0.000 2.900 58 T HA 0.711 5.060 4.350 -0.002 0.000 0.295 58 T C -2.989 171.710 174.700 -0.001 0.000 1.044 58 T CA -1.939 60.209 62.100 0.080 0.000 0.995 58 T CB 2.015 70.912 68.868 0.049 0.000 1.072 58 T HN 0.174 nan 8.240 nan 0.000 0.473 59 P HA 0.446 nan 4.420 nan 0.000 0.272 59 P C -0.911 176.152 177.300 -0.394 0.000 1.223 59 P CA -0.597 62.378 63.100 -0.208 0.000 0.784 59 P CB 0.826 32.432 31.700 -0.157 0.000 0.923 60 V N 3.242 122.820 119.914 -0.559 0.000 2.789 60 V HA 0.701 4.820 4.120 -0.002 0.000 0.311 60 V C -1.576 174.120 176.094 -0.664 0.000 1.073 60 V CA -0.579 61.411 62.300 -0.517 0.000 0.921 60 V CB 1.062 32.661 31.823 -0.373 0.000 1.009 60 V HN 0.309 nan 8.190 nan 0.000 0.426 61 F N 3.417 123.304 119.950 -0.104 0.000 2.640 61 F HA 0.903 5.429 4.527 -0.002 0.000 0.324 61 F C 0.336 176.054 175.800 -0.138 0.000 1.077 61 F CA -0.366 57.552 58.000 -0.136 0.000 0.965 61 F CB 2.096 40.971 39.000 -0.209 0.000 1.351 61 F HN 0.691 nan 8.300 nan 0.000 0.487 62 A N 1.882 124.728 122.820 0.043 0.000 2.330 62 A HA 0.902 5.221 4.320 -0.002 0.000 0.327 62 A C -0.793 176.882 177.584 0.153 0.000 1.155 62 A CA -0.559 51.490 52.037 0.021 0.000 0.803 62 A CB 0.670 19.512 19.000 -0.262 0.000 1.208 62 A HN 0.759 nan 8.150 nan 0.000 0.477 63 I N -1.608 119.126 120.570 0.274 0.000 3.145 63 I HA 0.676 4.845 4.170 -0.002 0.000 0.313 63 I C -0.739 175.505 176.117 0.212 0.000 1.122 63 I CA -1.173 60.265 61.300 0.230 0.000 0.987 63 I CB 2.227 40.288 38.000 0.101 0.000 1.236 63 I HN 0.447 nan 8.210 nan 0.000 0.453 64 K N 2.110 122.487 120.400 -0.039 0.000 2.156 64 K HA 0.489 4.808 4.320 -0.002 0.000 0.254 64 K C -0.795 175.731 176.600 -0.123 0.000 0.950 64 K CA -0.829 55.350 56.287 -0.179 0.000 0.849 64 K CB 2.397 34.681 32.500 -0.361 0.000 1.100 64 K HN 0.490 nan 8.250 nan 0.000 0.434 69 T N 0.374 114.822 114.554 -0.177 0.000 3.037 69 T HA 0.327 4.676 4.350 -0.002 0.000 0.252 69 T C 0.347 174.879 174.700 -0.280 0.000 1.073 69 T CA 0.182 62.153 62.100 -0.215 0.000 1.091 69 T CB -0.047 68.742 68.868 -0.133 0.000 0.935 69 T HN 0.086 nan 8.240 nan 0.000 0.488 70 K N 0.816 121.094 120.400 -0.204 0.000 2.185 70 K HA 0.449 4.768 4.320 -0.002 0.000 0.271 70 K C -1.004 175.491 176.600 -0.175 0.000 1.013 70 K CA -0.598 55.605 56.287 -0.139 0.000 0.943 70 K CB 0.584 33.059 32.500 -0.041 0.000 0.998 70 K HN 0.336 nan 8.250 nan 0.000 0.468 71 W N 2.160 123.446 121.300 -0.023 0.000 2.261 71 W HA 0.289 4.948 4.660 -0.002 0.000 0.323 71 W C 0.628 177.136 176.519 -0.019 0.000 1.243 71 W CA -0.403 56.926 57.345 -0.026 0.000 1.210 71 W CB 0.821 30.267 29.460 -0.024 0.000 1.149 71 W HN 0.356 nan 8.180 nan 0.000 0.562 72 R N 3.201 123.871 120.500 0.284 0.000 2.686 72 R HA 0.354 4.693 4.340 -0.002 0.000 0.286 72 R C -0.912 175.471 176.300 0.138 0.000 0.969 72 R CA -1.000 55.195 56.100 0.158 0.000 0.898 72 R CB 1.419 31.775 30.300 0.094 0.000 1.183 72 R HN 0.490 nan 8.270 nan 0.000 0.456 73 K N 3.731 124.182 120.400 0.086 0.000 2.297 73 K HA 0.180 4.499 4.320 -0.002 0.000 0.286 73 K C -1.213 175.416 176.600 0.048 0.000 1.053 73 K CA -0.469 55.839 56.287 0.035 0.000 0.940 73 K CB 0.697 33.192 32.500 -0.008 0.000 1.019 73 K HN 0.322 nan 8.250 nan 0.000 0.475 74 L N 6.400 127.654 121.223 0.053 0.000 2.318 74 L HA 0.317 4.656 4.340 -0.002 0.000 0.277 74 L C -1.359 175.529 176.870 0.031 0.000 1.008 74 L CA -0.593 54.306 54.840 0.098 0.000 0.846 74 L CB 1.520 43.689 42.059 0.183 0.000 1.220 74 L HN 0.397 nan 8.230 nan 0.000 0.423 75 V N 3.647 123.505 119.914 -0.094 0.000 2.498 75 V HA 0.247 4.366 4.120 -0.002 0.000 0.279 75 V C -0.069 175.865 176.094 -0.267 0.000 1.048 75 V CA -0.584 61.503 62.300 -0.355 0.000 0.967 75 V CB 1.411 32.807 31.823 -0.712 0.000 0.988 75 V HN 0.691 nan 8.190 nan 0.000 0.473 76 D N 3.734 124.016 120.400 -0.196 0.000 2.468 76 D HA 0.221 4.860 4.640 -0.002 0.000 0.218 76 D C 0.054 176.303 176.300 -0.084 0.000 1.155 76 D CA -0.299 53.712 54.000 0.019 0.000 0.924 76 D CB 0.227 41.192 40.800 0.275 0.000 1.029 76 D HN 0.356 nan 8.370 nan 0.000 0.515 77 F N 2.069 122.095 119.950 0.126 0.000 2.663 77 F HA 0.283 4.810 4.527 -0.001 0.000 0.299 77 F C 2.055 177.919 175.800 0.106 0.000 1.143 77 F CA -0.285 57.784 58.000 0.116 0.000 1.387 77 F CB 0.011 39.097 39.000 0.145 0.000 1.019 77 F HN 0.260 nan 8.300 nan 0.000 0.523 78 R N 0.044 120.667 120.500 0.206 0.000 2.105 78 R HA -0.216 4.123 4.340 -0.002 0.000 0.239 78 R C 2.039 178.428 176.300 0.148 0.000 1.135 78 R CA 1.634 57.807 56.100 0.122 0.000 0.967 78 R CB -0.115 30.183 30.300 -0.004 0.000 0.861 78 R HN 0.164 nan 8.270 nan 0.000 0.442 79 E N 0.849 121.146 120.200 0.160 0.000 2.046 79 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 79 E C 1.816 178.522 176.600 0.176 0.000 0.982 79 E CA 0.811 57.299 56.400 0.148 0.000 0.800 79 E CB -0.245 29.534 29.700 0.133 0.000 0.756 79 E HN 0.173 nan 8.360 nan 0.000 0.449 80 L N 0.660 122.018 121.223 0.225 0.000 2.042 80 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 80 L C 1.711 178.773 176.870 0.320 0.000 1.076 80 L CA 1.603 56.566 54.840 0.205 0.000 0.749 80 L CB -0.495 41.679 42.059 0.193 0.000 0.893 80 L HN 0.229 nan 8.230 nan 0.000 0.432 81 N N 0.518 119.431 118.700 0.354 0.000 2.043 81 N HA -0.232 4.507 4.740 -0.002 0.000 0.193 81 N C 1.706 177.526 175.510 0.517 0.000 1.037 81 N CA 1.407 54.686 53.050 0.382 0.000 0.851 81 N CB -0.269 38.284 38.487 0.109 0.000 1.027 81 N HN 0.310 nan 8.380 nan 0.000 0.422 82 K N 0.518 121.117 120.400 0.333 0.000 2.113 82 K HA -0.062 4.257 4.320 -0.002 0.000 0.208 82 K C 1.777 178.507 176.600 0.217 0.000 1.047 82 K CA 1.117 57.565 56.287 0.268 0.000 0.928 82 K CB -0.049 32.549 32.500 0.162 0.000 0.716 82 K HN 0.183 nan 8.250 nan 0.000 0.446 83 R N -0.597 120.023 120.500 0.199 0.000 2.310 83 R HA 0.037 4.376 4.340 -0.002 0.000 0.202 83 R C 0.962 177.354 176.300 0.155 0.000 0.933 83 R CA 0.669 56.839 56.100 0.117 0.000 1.054 83 R CB 0.474 30.794 30.300 0.033 0.000 0.985 83 R HN 0.009 nan 8.270 nan 0.000 0.489 84 T N -0.212 114.533 114.554 0.320 0.000 3.044 84 T HA 0.007 4.356 4.350 -0.002 0.000 0.260 84 T C 1.218 176.036 174.700 0.197 0.000 1.019 84 T CA -0.161 62.175 62.100 0.394 0.000 0.921 84 T CB 0.541 69.855 68.868 0.743 0.000 1.053 84 T HN 0.181 nan 8.240 nan 0.000 0.533 85 Q N 1.435 121.239 119.800 0.007 0.000 2.368 85 Q HA -0.175 4.164 4.340 -0.002 0.000 0.210 85 Q C 1.889 177.471 176.000 -0.697 0.000 0.982 85 Q CA 1.132 56.518 55.803 -0.695 0.000 0.884 85 Q CB -0.014 28.508 28.738 -0.359 0.000 0.933 85 Q HN 0.480 nan 8.270 nan 0.000 0.460 86 D N -0.701 119.529 120.400 -0.282 0.000 2.183 86 D HA -0.147 4.492 4.640 -0.002 0.000 0.203 86 D C 1.478 177.675 176.300 -0.170 0.000 0.969 86 D CA 0.665 54.545 54.000 -0.200 0.000 0.842 86 D CB 0.011 40.771 40.800 -0.067 0.000 0.957 86 D HN 0.335 nan 8.370 nan 0.000 0.484 87 F N 1.349 121.154 119.950 -0.242 0.000 2.118 87 F HA -0.080 4.446 4.527 -0.002 0.000 0.293 87 F C 2.319 178.021 175.800 -0.164 0.000 1.102 87 F CA 1.419 59.331 58.000 -0.147 0.000 1.247 87 F CB -0.606 38.370 39.000 -0.040 0.000 1.017 87 F HN 0.058 nan 8.300 nan 0.000 0.475 88 W N 0.461 121.740 121.300 -0.035 0.000 2.658 88 W HA 0.087 4.746 4.660 -0.002 0.000 0.263 88 W C 1.646 178.053 176.519 -0.187 0.000 1.274 88 W CA 0.945 58.160 57.345 -0.217 0.000 1.343 88 W CB -1.012 28.326 29.460 -0.203 0.000 1.106 88 W HN 0.272 nan 8.180 nan 0.000 0.615 89 E N 1.054 120.925 120.200 -0.548 0.000 2.162 89 E HA -0.066 4.283 4.350 -0.002 0.000 0.193 89 E C 2.030 178.473 176.600 -0.262 0.000 0.953 89 E CA 0.662 56.818 56.400 -0.408 0.000 0.849 89 E CB 0.279 29.484 29.700 -0.826 0.000 0.810 89 E HN 0.021 nan 8.360 nan 0.000 0.470 90 V N 0.872 120.602 119.914 -0.307 0.000 2.490 90 V HA -0.093 4.026 4.120 -0.002 0.000 0.238 90 V C 2.455 178.436 176.094 -0.187 0.000 1.056 90 V CA 1.403 63.579 62.300 -0.207 0.000 1.075 90 V CB -0.388 31.323 31.823 -0.188 0.000 0.746 90 V HN 0.237 nan 8.190 nan 0.000 0.479 91 Q N -0.255 119.404 119.800 -0.234 0.000 2.079 91 Q HA -0.030 4.309 4.340 -0.002 0.000 0.200 91 Q C 1.332 177.167 176.000 -0.274 0.000 0.974 91 Q CA 1.535 57.198 55.803 -0.235 0.000 0.840 91 Q CB 0.193 28.775 28.738 -0.261 0.000 0.898 91 Q HN 0.548 nan 8.270 nan 0.000 0.430 92 L N 0.635 121.635 121.223 -0.372 0.000 3.288 92 L HA 0.397 4.736 4.340 -0.002 0.000 0.293 92 L C 0.394 177.145 176.870 -0.198 0.000 1.294 92 L CA -0.631 54.014 54.840 -0.325 0.000 1.006 92 L CB 1.031 42.776 42.059 -0.522 0.000 1.407 92 L HN 0.120 nan 8.230 nan 0.000 0.592 93 G N 0.692 109.411 108.800 -0.134 0.000 2.568 93 G HA2 0.212 4.171 3.960 -0.002 0.000 0.231 93 G HA3 0.212 4.171 3.960 -0.002 0.000 0.231 93 G C -0.246 174.662 174.900 0.013 0.000 1.261 93 G CA -0.044 45.037 45.100 -0.032 0.000 0.855 93 G HN 0.180 nan 8.290 nan 0.000 0.576 94 I N 2.449 123.071 120.570 0.087 0.000 2.362 94 I HA 0.228 4.397 4.170 -0.002 0.000 0.289 94 I C -1.879 174.371 176.117 0.221 0.000 0.994 94 I CA -1.811 59.566 61.300 0.127 0.000 1.158 94 I CB 2.033 40.107 38.000 0.123 0.000 1.315 94 I HN 0.288 nan 8.210 nan 0.000 0.451 95 P HA 0.090 nan 4.420 nan 0.000 0.271 95 P C -1.031 176.426 177.300 0.260 0.000 1.216 95 P CA -0.013 63.198 63.100 0.185 0.000 0.776 95 P CB 0.302 32.066 31.700 0.106 0.000 0.881 96 H N 3.103 122.212 119.070 0.065 0.000 2.504 96 H HA 0.411 4.966 4.556 -0.002 0.000 0.322 96 H C -2.165 173.045 175.328 -0.196 0.000 1.055 96 H CA -2.017 53.911 56.048 -0.200 0.000 1.231 96 H CB 0.635 30.256 29.762 -0.234 0.000 1.417 96 H HN 0.262 nan 8.280 nan 0.000 0.472 97 P HA 0.157 nan 4.420 nan 0.000 0.280 97 P C 0.033 177.000 177.300 -0.555 0.000 1.244 97 P CA -0.423 62.405 63.100 -0.453 0.000 0.784 97 P CB 1.705 33.223 31.700 -0.304 0.000 0.913 98 A N 3.071 125.754 122.820 -0.227 0.000 2.167 98 A HA 0.092 4.411 4.320 -0.002 0.000 0.214 98 A C 2.078 179.574 177.584 -0.147 0.000 1.151 98 A CA 1.310 53.270 52.037 -0.130 0.000 0.735 98 A CB -1.084 17.903 19.000 -0.022 0.000 0.802 98 A HN 0.645 nan 8.150 nan 0.000 0.467 99 G N -0.373 108.331 108.800 -0.159 0.000 2.484 99 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.218 99 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.218 99 G C 1.342 176.153 174.900 -0.148 0.000 1.130 99 G CA 0.931 45.956 45.100 -0.125 0.000 0.784 99 G HN 0.428 nan 8.290 nan 0.000 0.543 100 L N 1.586 122.682 121.223 -0.211 0.000 2.046 100 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 100 L C 2.881 179.635 176.870 -0.193 0.000 1.077 100 L CA 2.333 57.059 54.840 -0.189 0.000 0.747 100 L CB -0.371 41.539 42.059 -0.250 0.000 0.896 100 L HN 0.432 nan 8.230 nan 0.000 0.432 101 K N -1.482 118.797 120.400 -0.201 0.000 2.365 101 K HA -0.105 4.214 4.320 -0.002 0.000 0.199 101 K C 1.531 177.994 176.600 -0.227 0.000 1.045 101 K CA 0.838 56.990 56.287 -0.225 0.000 0.962 101 K CB -0.260 32.135 32.500 -0.174 0.000 0.759 101 K HN 0.250 nan 8.250 nan 0.000 0.469 102 K N 1.069 121.367 120.400 -0.170 0.000 2.305 102 K HA 0.069 4.388 4.320 -0.002 0.000 0.199 102 K C 0.273 176.784 176.600 -0.150 0.000 1.047 102 K CA 0.432 56.636 56.287 -0.138 0.000 0.976 102 K CB 0.100 32.542 32.500 -0.095 0.000 0.765 102 K HN 0.080 nan 8.250 nan 0.000 0.474 103 K N 1.626 121.927 120.400 -0.166 0.000 2.258 103 K HA 0.067 4.386 4.320 -0.002 0.000 0.264 103 K C 1.134 177.624 176.600 -0.182 0.000 1.007 103 K CA 0.167 56.367 56.287 -0.146 0.000 0.941 103 K CB 0.640 33.066 32.500 -0.123 0.000 0.966 103 K HN -0.073 nan 8.250 nan 0.000 0.480 104 K N 0.500 120.816 120.400 -0.139 0.000 2.103 104 K HA -0.007 4.312 4.320 -0.002 0.000 0.204 104 K C 0.118 176.655 176.600 -0.105 0.000 1.052 104 K CA 0.926 57.145 56.287 -0.113 0.000 0.945 104 K CB 0.208 32.662 32.500 -0.077 0.000 0.722 104 K HN 0.369 nan 8.250 nan 0.000 0.443 105 S N 0.389 115.942 115.700 -0.245 0.000 2.571 105 S HA 0.415 4.884 4.470 -0.002 0.000 0.284 105 S C -1.021 173.333 174.600 -0.410 0.000 1.128 105 S CA -0.919 57.016 58.200 -0.442 0.000 0.970 105 S CB 2.624 65.378 63.200 -0.743 0.000 1.039 105 S HN -0.157 nan 8.310 nan 0.000 0.485 106 V N 2.754 122.465 119.914 -0.338 0.000 2.483 106 V HA 0.534 4.653 4.120 -0.002 0.000 0.297 106 V C -0.222 175.822 176.094 -0.084 0.000 1.027 106 V CA -0.519 61.710 62.300 -0.119 0.000 0.855 106 V CB 1.997 33.776 31.823 -0.072 0.000 0.995 106 V HN 0.917 nan 8.190 nan 0.000 0.424 107 T N 4.193 118.782 114.554 0.057 0.000 2.824 107 T HA 0.597 4.946 4.350 -0.002 0.000 0.280 107 T C -0.283 174.363 174.700 -0.088 0.000 0.995 107 T CA -0.398 61.700 62.100 -0.003 0.000 1.009 107 T CB 1.750 70.670 68.868 0.087 0.000 0.955 107 T HN 0.360 nan 8.240 nan 0.000 0.452 108 V N 4.737 124.554 119.914 -0.162 0.000 2.398 108 V HA 0.502 4.620 4.120 -0.002 0.000 0.286 108 V C -0.299 175.710 176.094 -0.142 0.000 1.026 108 V CA -0.752 61.380 62.300 -0.279 0.000 0.868 108 V CB 1.001 32.674 31.823 -0.249 0.000 0.982 108 V HN 0.685 nan 8.190 nan 0.000 0.443 109 L N 3.510 124.625 121.223 -0.181 0.000 2.362 109 L HA 0.552 4.891 4.340 -0.002 0.000 0.275 109 L C -0.459 176.338 176.870 -0.121 0.000 0.998 109 L CA -0.633 54.137 54.840 -0.117 0.000 0.820 109 L CB 2.154 44.145 42.059 -0.114 0.000 1.270 109 L HN 0.529 nan 8.230 nan 0.000 0.415 110 D N 2.517 122.859 120.400 -0.097 0.000 2.325 110 D HA 0.192 4.831 4.640 -0.002 0.000 0.251 110 D C 0.347 176.564 176.300 -0.137 0.000 1.196 110 D CA -0.150 53.791 54.000 -0.100 0.000 0.866 110 D CB 1.746 42.497 40.800 -0.082 0.000 1.101 110 D HN 0.317 nan 8.370 nan 0.000 0.476 111 V N 2.010 121.812 119.914 -0.186 0.000 3.006 111 V HA 0.427 4.546 4.120 -0.002 0.000 0.357 111 V C 1.608 177.405 176.094 -0.495 0.000 1.377 111 V CA 0.150 62.276 62.300 -0.289 0.000 1.198 111 V CB 0.403 32.060 31.823 -0.276 0.000 1.216 111 V HN 0.458 nan 8.190 nan 0.000 0.520 112 G N 0.590 109.159 108.800 -0.384 0.000 2.448 112 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.219 112 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.219 112 G C 0.965 175.546 174.900 -0.531 0.000 1.127 112 G CA 1.089 45.915 45.100 -0.457 0.000 0.766 112 G HN 0.517 nan 8.290 nan 0.000 0.552 113 D N 0.827 120.961 120.400 -0.443 0.000 2.309 113 D HA 0.021 4.660 4.640 -0.002 0.000 0.212 113 D C 2.657 178.348 176.300 -1.015 0.000 0.968 113 D CA 0.854 54.499 54.000 -0.591 0.000 0.882 113 D CB -0.207 40.368 40.800 -0.376 0.000 0.918 113 D HN 0.322 nan 8.370 nan 0.000 0.503 114 A N -0.091 122.209 122.820 -0.866 0.000 1.933 114 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 114 A C 1.907 179.034 177.584 -0.762 0.000 1.175 114 A CA 1.018 52.529 52.037 -0.878 0.000 0.628 114 A CB -1.000 17.304 19.000 -1.159 0.000 0.814 114 A HN 0.382 nan 8.150 nan 0.000 0.444 115 Y N -0.678 119.297 120.300 -0.541 0.000 2.352 115 Y HA -0.162 4.387 4.550 -0.002 0.000 0.292 115 Y C 2.027 177.939 175.900 0.020 0.000 1.136 115 Y CA 0.711 58.657 58.100 -0.257 0.000 1.227 115 Y CB -0.397 37.980 38.460 -0.139 0.000 0.991 115 Y HN 0.551 nan 8.280 nan 0.000 0.545 116 F N 0.090 120.135 119.950 0.159 0.000 2.771 116 F HA 0.021 4.547 4.527 -0.002 0.000 0.299 116 F C 1.743 177.638 175.800 0.159 0.000 1.177 116 F CA -0.055 58.051 58.000 0.177 0.000 1.450 116 F CB -1.438 37.651 39.000 0.148 0.000 1.114 116 F HN -0.035 nan 8.300 nan 0.000 0.587 117 S N -1.099 114.913 115.700 0.521 0.000 2.517 117 S HA 0.287 4.756 4.470 -0.002 0.000 0.214 117 S C 0.334 175.135 174.600 0.335 0.000 0.991 117 S CA -0.048 58.426 58.200 0.457 0.000 0.906 117 S CB -0.605 62.797 63.200 0.336 0.000 0.789 117 S HN 0.032 nan 8.310 nan 0.000 0.513 118 V N 4.750 124.861 119.914 0.328 0.000 2.427 118 V HA 0.477 4.596 4.120 -0.002 0.000 0.286 118 V C -2.330 173.916 176.094 0.252 0.000 1.034 118 V CA -2.275 60.199 62.300 0.289 0.000 0.893 118 V CB 1.413 33.434 31.823 0.330 0.000 0.982 118 V HN 0.247 nan 8.190 nan 0.000 0.452 119 P HA 0.192 nan 4.420 nan 0.000 0.271 119 P C -0.862 176.543 177.300 0.176 0.000 1.218 119 P CA -0.371 62.837 63.100 0.179 0.000 0.780 119 P CB 1.248 33.034 31.700 0.143 0.000 0.901 120 L N 2.481 123.807 121.223 0.172 0.000 2.295 120 L HA 0.389 4.728 4.340 -0.002 0.000 0.285 120 L C 0.020 176.969 176.870 0.132 0.000 1.035 120 L CA -0.601 54.334 54.840 0.158 0.000 0.806 120 L CB 0.385 42.546 42.059 0.170 0.000 1.214 120 L HN 0.258 nan 8.230 nan 0.000 0.426 121 D N 3.175 123.642 120.400 0.112 0.000 2.662 121 D HA -0.124 4.515 4.640 -0.002 0.000 0.233 121 D C 0.863 177.238 176.300 0.125 0.000 1.129 121 D CA 0.836 54.901 54.000 0.107 0.000 0.851 121 D CB 0.760 41.611 40.800 0.084 0.000 1.152 121 D HN 0.742 nan 8.370 nan 0.000 0.507 122 E N 2.414 122.671 120.200 0.094 0.000 2.204 122 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 122 E C 0.646 177.277 176.600 0.052 0.000 0.990 122 E CA 0.805 57.248 56.400 0.070 0.000 0.821 122 E CB 0.171 29.903 29.700 0.054 0.000 0.750 122 E HN 0.559 nan 8.360 nan 0.000 0.477 123 D N -0.541 119.903 120.400 0.073 0.000 2.349 123 D HA -0.042 4.597 4.640 -0.002 0.000 0.224 123 D C 0.969 177.304 176.300 0.059 0.000 1.029 123 D CA 0.363 54.393 54.000 0.049 0.000 0.879 123 D CB 0.077 40.922 40.800 0.076 0.000 0.906 123 D HN 0.130 nan 8.370 nan 0.000 0.528 124 F N 1.279 121.196 119.950 -0.055 0.000 2.678 124 F HA 0.113 4.639 4.527 -0.002 0.000 0.291 124 F C 1.927 177.647 175.800 -0.133 0.000 1.123 124 F CA -0.024 57.946 58.000 -0.049 0.000 1.395 124 F CB 0.361 39.320 39.000 -0.068 0.000 1.121 124 F HN -0.240 nan 8.300 nan 0.000 0.592 125 R N 1.323 121.813 120.500 -0.018 0.000 2.159 125 R HA -0.198 4.141 4.340 -0.002 0.000 0.237 125 R C 1.968 178.183 176.300 -0.142 0.000 1.131 125 R CA 1.659 57.745 56.100 -0.023 0.000 0.982 125 R CB -1.027 29.301 30.300 0.047 0.000 0.868 125 R HN 0.443 nan 8.270 nan 0.000 0.453 126 K N 0.104 120.328 120.400 -0.293 0.000 2.280 126 K HA -0.128 4.191 4.320 -0.002 0.000 0.202 126 K C 1.012 177.456 176.600 -0.260 0.000 1.047 126 K CA 1.277 57.411 56.287 -0.255 0.000 0.942 126 K CB -0.262 32.066 32.500 -0.287 0.000 0.739 126 K HN 0.171 nan 8.250 nan 0.000 0.457 127 Y N 2.393 122.422 120.300 -0.452 0.000 2.578 127 Y HA -0.011 4.538 4.550 -0.002 0.000 0.297 127 Y C 1.921 177.640 175.900 -0.302 0.000 1.176 127 Y CA 0.939 58.660 58.100 -0.631 0.000 1.315 127 Y CB -0.083 37.708 38.460 -1.115 0.000 1.031 127 Y HN 0.308 nan 8.280 nan 0.000 0.524 128 T N -2.875 111.684 114.554 0.009 0.000 3.145 128 T HA 0.527 4.876 4.350 -0.002 0.000 0.255 128 T C 0.795 175.772 174.700 0.462 0.000 1.039 128 T CA -0.115 62.159 62.100 0.291 0.000 0.928 128 T CB -0.518 68.517 68.868 0.278 0.000 1.029 128 T HN 0.171 nan 8.240 nan 0.000 0.554 129 A N 1.859 124.849 122.820 0.283 0.000 2.567 129 A HA 0.517 4.836 4.320 -0.002 0.000 0.240 129 A C -0.015 177.760 177.584 0.318 0.000 1.053 129 A CA -0.256 51.912 52.037 0.218 0.000 0.755 129 A CB -0.637 18.452 19.000 0.148 0.000 0.978 129 A HN 0.841 nan 8.150 nan 0.000 0.507 130 F N -0.578 119.447 119.950 0.125 0.000 2.692 130 F HA 0.852 5.377 4.527 -0.002 0.000 0.320 130 F C -0.400 175.431 175.800 0.052 0.000 1.123 130 F CA -0.847 57.193 58.000 0.067 0.000 0.961 130 F CB 1.472 40.500 39.000 0.046 0.000 1.383 130 F HN 0.308 nan 8.300 nan 0.000 0.483 131 T N 2.522 117.227 114.554 0.251 0.000 2.937 131 T HA 0.488 4.837 4.350 -0.002 0.000 0.297 131 T C -0.698 174.077 174.700 0.127 0.000 0.991 131 T CA -0.362 61.780 62.100 0.070 0.000 0.990 131 T CB 1.121 69.996 68.868 0.012 0.000 0.991 131 T HN 0.577 nan 8.240 nan 0.000 0.440 132 I N 6.361 126.993 120.570 0.104 0.000 2.322 132 I HA 0.257 4.426 4.170 -0.002 0.000 0.292 132 I C -1.759 174.356 176.117 -0.003 0.000 1.060 132 I CA -2.127 59.217 61.300 0.074 0.000 1.309 132 I CB 0.961 39.027 38.000 0.111 0.000 1.415 132 I HN 0.303 nan 8.210 nan 0.000 0.492 133 P HA 0.144 nan 4.420 nan 0.000 0.275 133 P C -0.694 176.576 177.300 -0.050 0.000 1.266 133 P CA -0.342 62.730 63.100 -0.047 0.000 0.793 133 P CB 0.948 32.614 31.700 -0.057 0.000 1.074 134 S N -0.593 115.074 115.700 -0.056 0.000 2.566 134 S HA 0.487 4.956 4.470 -0.002 0.000 0.298 134 S C 0.268 174.834 174.600 -0.057 0.000 1.083 134 S CA -0.955 57.213 58.200 -0.054 0.000 0.978 134 S CB 0.570 63.739 63.200 -0.052 0.000 1.073 134 S HN 0.204 nan 8.310 nan 0.000 0.491 135 I N 2.826 123.363 120.570 -0.054 0.000 2.775 135 I HA 0.051 4.220 4.170 -0.002 0.000 0.290 135 I C 1.386 177.473 176.117 -0.050 0.000 1.203 135 I CA 0.742 62.011 61.300 -0.053 0.000 1.433 135 I CB -0.941 37.032 38.000 -0.046 0.000 1.354 135 I HN 1.073 nan 8.210 nan 0.000 0.579 136 N N 4.456 123.124 118.700 -0.052 0.000 2.678 136 N HA -0.315 4.424 4.740 -0.002 0.000 0.250 136 N C 0.314 175.794 175.510 -0.050 0.000 1.136 136 N CA 1.372 54.393 53.050 -0.049 0.000 0.757 136 N CB -1.273 37.190 38.487 -0.040 0.000 1.135 136 N HN 0.872 nan 8.380 nan 0.000 0.565 137 N N -1.566 117.101 118.700 -0.055 0.000 2.741 137 N HA -0.234 4.505 4.740 -0.002 0.000 0.250 137 N C 0.011 175.492 175.510 -0.048 0.000 1.115 137 N CA 1.078 54.095 53.050 -0.055 0.000 0.724 137 N CB -0.912 37.541 38.487 -0.056 0.000 1.090 137 N HN 0.638 nan 8.380 nan 0.000 0.558 138 E N -0.458 119.715 120.200 -0.045 0.000 2.435 138 E HA -0.009 4.340 4.350 -0.002 0.000 0.195 138 E C 0.677 177.252 176.600 -0.042 0.000 1.029 138 E CA 1.183 57.559 56.400 -0.041 0.000 0.865 138 E CB 0.305 29.983 29.700 -0.036 0.000 0.833 138 E HN 0.553 nan 8.360 nan 0.000 0.510 139 T N -1.475 113.051 114.554 -0.047 0.000 2.903 139 T HA 0.439 4.788 4.350 -0.002 0.000 0.299 139 T C -2.962 171.703 174.700 -0.058 0.000 1.093 139 T CA -2.375 59.694 62.100 -0.051 0.000 1.002 139 T CB 1.967 70.806 68.868 -0.049 0.000 1.127 139 T HN -0.318 nan 8.240 nan 0.000 0.488 140 P HA 0.340 nan 4.420 nan 0.000 0.268 140 P C 0.729 177.979 177.300 -0.083 0.000 1.205 140 P CA 0.051 63.106 63.100 -0.074 0.000 0.771 140 P CB 0.074 31.725 31.700 -0.081 0.000 0.858 141 G N 2.645 111.395 108.800 -0.083 0.000 2.474 141 G HA2 0.099 4.058 3.960 -0.002 0.000 0.233 141 G HA3 0.099 4.058 3.960 -0.002 0.000 0.233 141 G C -0.117 174.707 174.900 -0.126 0.000 1.278 141 G CA -0.465 44.583 45.100 -0.087 0.000 0.861 141 G HN 0.459 nan 8.290 nan 0.000 0.567 142 I N 2.252 122.742 120.570 -0.133 0.000 2.352 142 I HA 0.238 4.407 4.170 -0.002 0.000 0.290 142 I C 0.494 176.393 176.117 -0.362 0.000 1.036 142 I CA -0.295 60.857 61.300 -0.246 0.000 1.336 142 I CB 0.686 38.586 38.000 -0.168 0.000 1.407 142 I HN 0.222 nan 8.210 nan 0.000 0.497 143 R N 6.300 126.493 120.500 -0.512 0.000 2.393 143 R HA 0.587 4.926 4.340 -0.002 0.000 0.310 143 R C -1.396 174.457 176.300 -0.744 0.000 0.968 143 R CA -0.825 54.980 56.100 -0.491 0.000 0.867 143 R CB 1.858 31.975 30.300 -0.304 0.000 1.124 143 R HN 0.430 nan 8.270 nan 0.000 0.450 144 Y N 0.212 120.149 120.300 -0.605 0.000 2.609 144 Y HA 0.277 4.826 4.550 -0.002 0.000 0.342 144 Y C 0.337 175.941 175.900 -0.495 0.000 1.058 144 Y CA -0.885 56.838 58.100 -0.628 0.000 1.055 144 Y CB 2.133 40.025 38.460 -0.946 0.000 1.292 144 Y HN 0.478 nan 8.280 nan 0.000 0.476 145 Q N -0.344 119.414 119.800 -0.070 0.000 2.587 145 Q HA 0.572 4.911 4.340 -0.002 0.000 0.293 145 Q C -1.977 174.076 176.000 0.089 0.000 1.083 145 Q CA -1.159 54.684 55.803 0.068 0.000 0.792 145 Q CB 2.234 31.006 28.738 0.058 0.000 1.484 145 Q HN 0.642 nan 8.270 nan 0.000 0.446 146 Y N 0.378 120.783 120.300 0.175 0.000 2.320 146 Y HA 0.265 4.814 4.550 -0.002 0.000 0.324 146 Y C 0.463 176.433 175.900 0.117 0.000 1.190 146 Y CA 0.077 58.284 58.100 0.177 0.000 1.215 146 Y CB 1.625 40.210 38.460 0.207 0.000 1.221 146 Y HN 0.766 nan 8.280 nan 0.000 0.486 147 N N 0.152 119.005 118.700 0.254 0.000 2.294 147 N HA 0.123 4.862 4.740 -0.002 0.000 0.186 147 N C -0.782 174.863 175.510 0.226 0.000 1.107 147 N CA 0.053 53.214 53.050 0.185 0.000 0.884 147 N CB 0.944 39.500 38.487 0.115 0.000 1.030 147 N HN 0.330 nan 8.380 nan 0.000 0.482 148 V N -1.763 118.343 119.914 0.321 0.000 3.158 148 V HA 0.489 4.608 4.120 -0.002 0.000 0.315 148 V C -0.100 176.182 176.094 0.314 0.000 1.148 148 V CA -1.321 61.167 62.300 0.314 0.000 1.042 148 V CB 1.219 33.249 31.823 0.346 0.000 1.101 148 V HN -0.084 nan 8.190 nan 0.000 0.448 149 L N 3.242 124.623 121.223 0.263 0.000 2.584 149 L HA 0.258 4.597 4.340 -0.002 0.000 0.272 149 L C -2.035 174.906 176.870 0.118 0.000 1.195 149 L CA -0.900 54.048 54.840 0.181 0.000 0.920 149 L CB 0.087 42.224 42.059 0.131 0.000 1.173 149 L HN 0.554 nan 8.230 nan 0.000 0.489 150 P HA 0.153 nan 4.420 nan 0.000 0.284 150 P C -1.082 176.199 177.300 -0.031 0.000 1.253 150 P CA -0.655 62.201 63.100 -0.407 0.000 0.800 150 P CB 0.860 31.946 31.700 -1.023 0.000 0.961 151 Q N 0.661 120.548 119.800 0.144 0.000 2.337 151 Q HA 0.385 4.724 4.340 -0.002 0.000 0.270 151 Q C 1.259 177.434 176.000 0.291 0.000 1.002 151 Q CA 0.871 56.832 55.803 0.263 0.000 0.888 151 Q CB 0.055 28.943 28.738 0.251 0.000 1.222 151 Q HN 0.870 nan 8.270 nan 0.000 0.400 152 G N 1.572 110.529 108.800 0.262 0.000 2.241 152 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.244 152 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.244 152 G C -0.638 174.461 174.900 0.332 0.000 0.998 152 G CA -0.131 45.176 45.100 0.345 0.000 0.621 152 G HN 0.663 nan 8.290 nan 0.000 0.519 153 W N 2.948 124.158 121.300 -0.150 0.000 2.311 153 W HA 0.702 5.361 4.660 -0.002 0.000 0.310 153 W C 1.123 177.403 176.519 -0.399 0.000 1.274 153 W CA -0.708 56.363 57.345 -0.457 0.000 1.215 153 W CB 0.659 29.647 29.460 -0.787 0.000 1.227 153 W HN 0.056 nan 8.180 nan 0.000 0.523 154 K N 3.212 123.123 120.400 -0.815 0.000 2.280 154 K HA -0.088 4.231 4.320 -0.002 0.000 0.202 154 K C 2.070 178.006 176.600 -1.107 0.000 1.047 154 K CA 1.246 56.891 56.287 -1.070 0.000 0.942 154 K CB -0.156 31.280 32.500 -1.774 0.000 0.739 154 K HN 0.776 nan 8.250 nan 0.000 0.457 155 G N 0.562 108.164 108.800 -1.997 0.000 2.422 155 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 155 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 155 G C 1.448 175.698 174.900 -1.084 0.000 1.140 155 G CA 0.643 44.635 45.100 -1.847 0.000 0.775 155 G HN 0.174 nan 8.290 nan 0.000 0.545 156 S N 1.663 116.770 115.700 -0.988 0.000 2.353 156 S HA -0.087 4.382 4.470 -0.002 0.000 0.222 156 S C 0.196 174.428 174.600 -0.613 0.000 1.035 156 S CA 1.601 59.376 58.200 -0.708 0.000 1.025 156 S CB -0.876 61.687 63.200 -1.062 0.000 0.902 156 S HN 0.406 nan 8.310 nan 0.000 0.440 157 P HA 0.060 nan 4.420 nan 0.000 0.221 157 P C 1.255 178.510 177.300 -0.074 0.000 1.150 157 P CA 1.262 64.284 63.100 -0.130 0.000 0.800 157 P CB -0.120 31.520 31.700 -0.099 0.000 0.787 158 A N 0.203 122.918 122.820 -0.175 0.000 1.902 158 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 158 A C 2.332 179.860 177.584 -0.093 0.000 1.181 158 A CA 1.428 53.379 52.037 -0.144 0.000 0.623 158 A CB -1.500 17.373 19.000 -0.211 0.000 0.818 158 A HN 0.129 nan 8.150 nan 0.000 0.443 159 I N -2.502 118.053 120.570 -0.025 0.000 2.333 159 I HA -0.119 4.050 4.170 -0.002 0.000 0.246 159 I C 2.172 178.350 176.117 0.102 0.000 1.106 159 I CA 1.035 62.377 61.300 0.069 0.000 1.411 159 I CB -0.185 37.901 38.000 0.144 0.000 1.082 159 I HN 0.386 nan 8.210 nan 0.000 0.420 160 F N 1.617 121.562 119.950 -0.007 0.000 2.699 160 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 160 F C 2.415 178.223 175.800 0.012 0.000 1.154 160 F CA 0.870 58.904 58.000 0.056 0.000 1.457 160 F CB -0.319 38.802 39.000 0.201 0.000 1.106 160 F HN 0.071 nan 8.300 nan 0.000 0.585 161 Q N 0.344 120.166 119.800 0.036 0.000 2.082 161 Q HA -0.325 4.014 4.340 -0.002 0.000 0.211 161 Q C 2.348 178.262 176.000 -0.143 0.000 1.002 161 Q CA 3.134 58.919 55.803 -0.030 0.000 0.868 161 Q CB -0.334 28.381 28.738 -0.038 0.000 0.931 161 Q HN 0.510 nan 8.270 nan 0.000 0.414 162 S N -1.003 114.592 115.700 -0.174 0.000 2.406 162 S HA -0.052 4.417 4.470 -0.002 0.000 0.228 162 S C 2.070 176.494 174.600 -0.293 0.000 1.020 162 S CA 1.129 59.220 58.200 -0.182 0.000 0.965 162 S CB -0.217 62.907 63.200 -0.127 0.000 0.798 162 S HN 0.323 nan 8.310 nan 0.000 0.488 163 S N 1.537 116.933 115.700 -0.505 0.000 2.383 163 S HA 0.024 4.493 4.470 -0.002 0.000 0.227 163 S C 1.787 175.960 174.600 -0.711 0.000 1.026 163 S CA 1.464 59.240 58.200 -0.707 0.000 0.981 163 S CB -0.464 62.018 63.200 -1.196 0.000 0.818 163 S HN 0.524 nan 8.310 nan 0.000 0.472 164 M N 2.157 121.378 119.600 -0.632 0.000 2.132 164 M HA -0.096 4.383 4.480 -0.002 0.000 0.263 164 M C 2.257 178.419 176.300 -0.230 0.000 1.065 164 M CA 2.006 57.145 55.300 -0.268 0.000 1.122 164 M CB -1.134 31.474 32.600 0.013 0.000 1.365 164 M HN 0.419 nan 8.290 nan 0.000 0.411 165 T N -2.268 112.170 114.554 -0.193 0.000 2.904 165 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 165 T C 1.953 176.563 174.700 -0.150 0.000 1.059 165 T CA 1.154 63.176 62.100 -0.129 0.000 1.137 165 T CB -0.429 68.388 68.868 -0.085 0.000 0.879 165 T HN 0.403 nan 8.240 nan 0.000 0.467 166 K N 0.784 121.063 120.400 -0.201 0.000 2.020 166 K HA -0.041 4.278 4.320 -0.002 0.000 0.212 166 K C 2.281 178.730 176.600 -0.252 0.000 1.050 166 K CA 1.922 58.097 56.287 -0.187 0.000 0.929 166 K CB -0.501 31.874 32.500 -0.208 0.000 0.714 166 K HN 0.457 nan 8.250 nan 0.000 0.443 167 I N 1.026 121.299 120.570 -0.496 0.000 2.286 167 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 167 I C 2.026 177.983 176.117 -0.267 0.000 1.115 167 I CA 1.190 62.101 61.300 -0.647 0.000 1.392 167 I CB -0.158 37.283 38.000 -0.931 0.000 1.065 167 I HN 0.134 nan 8.210 nan 0.000 0.418 168 L N -0.039 121.068 121.223 -0.193 0.000 2.567 168 L HA -0.005 4.334 4.340 -0.002 0.000 0.225 168 L C 2.453 179.299 176.870 -0.040 0.000 1.119 168 L CA 0.107 54.882 54.840 -0.108 0.000 0.871 168 L CB -0.413 41.600 42.059 -0.077 0.000 1.036 168 L HN 0.235 nan 8.230 nan 0.000 0.459 169 E N 1.710 121.883 120.200 -0.044 0.000 2.038 169 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 169 E C -0.530 176.072 176.600 0.003 0.000 1.000 169 E CA 1.793 58.185 56.400 -0.013 0.000 0.803 169 E CB -0.875 28.819 29.700 -0.010 0.000 0.750 169 E HN 0.293 nan 8.360 nan 0.000 0.448 170 P HA -0.109 nan 4.420 nan 0.000 0.216 170 P C 1.420 178.703 177.300 -0.029 0.000 1.153 170 P CA 1.035 64.157 63.100 0.036 0.000 0.848 170 P CB -0.348 31.434 31.700 0.138 0.000 0.787 171 F N 0.373 120.155 119.950 -0.280 0.000 2.186 171 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 171 F C 2.288 178.002 175.800 -0.143 0.000 1.090 171 F CA 1.341 59.151 58.000 -0.316 0.000 1.307 171 F CB -0.192 38.497 39.000 -0.520 0.000 1.019 171 F HN -0.305 nan 8.300 nan 0.000 0.489 172 R N 0.288 120.806 120.500 0.030 0.000 2.066 172 R HA -0.175 4.164 4.340 -0.002 0.000 0.232 172 R C 2.344 178.590 176.300 -0.090 0.000 1.131 172 R CA 1.730 57.825 56.100 -0.008 0.000 0.955 172 R CB -0.430 29.890 30.300 0.033 0.000 0.851 172 R HN 0.197 nan 8.270 nan 0.000 0.432 173 K N 0.865 121.224 120.400 -0.069 0.000 2.074 173 K HA -0.241 4.078 4.320 -0.002 0.000 0.209 173 K C 1.939 178.479 176.600 -0.100 0.000 1.048 173 K CA 1.791 58.040 56.287 -0.063 0.000 0.926 173 K CB 0.091 32.572 32.500 -0.033 0.000 0.713 173 K HN 0.218 nan 8.250 nan 0.000 0.444 174 Q N -0.405 119.300 119.800 -0.159 0.000 2.311 174 Q HA -0.030 4.309 4.340 -0.002 0.000 0.203 174 Q C -0.265 175.586 176.000 -0.249 0.000 0.954 174 Q CA 0.814 56.507 55.803 -0.184 0.000 0.885 174 Q CB 0.289 28.911 28.738 -0.194 0.000 0.963 174 Q HN 0.298 nan 8.270 nan 0.000 0.471 175 N N 0.694 119.189 118.700 -0.341 0.000 2.841 175 N HA 0.107 4.846 4.740 -0.002 0.000 0.257 175 N C -2.307 173.107 175.510 -0.159 0.000 1.396 175 N CA -0.990 51.880 53.050 -0.300 0.000 0.823 175 N CB 1.358 39.526 38.487 -0.530 0.000 1.162 175 N HN -0.003 nan 8.380 nan 0.000 0.503 176 P HA -0.004 nan 4.420 nan 0.000 0.233 176 P C -0.198 177.082 177.300 -0.034 0.000 1.167 176 P CA 0.936 64.003 63.100 -0.055 0.000 0.770 176 P CB 0.511 32.183 31.700 -0.047 0.000 0.837 177 D N -0.523 119.856 120.400 -0.034 0.000 2.349 177 D HA 0.176 4.815 4.640 -0.002 0.000 0.214 177 D C 0.805 177.109 176.300 0.006 0.000 1.063 177 D CA 0.079 54.070 54.000 -0.015 0.000 0.847 177 D CB 0.236 41.026 40.800 -0.016 0.000 0.933 177 D HN 0.268 nan 8.370 nan 0.000 0.513 178 I N 0.917 121.498 120.570 0.018 0.000 2.385 178 I HA 0.172 4.341 4.170 -0.002 0.000 0.294 178 I C -0.088 176.073 176.117 0.074 0.000 0.988 178 I CA -0.737 60.606 61.300 0.072 0.000 1.265 178 I CB 2.074 40.158 38.000 0.140 0.000 1.388 178 I HN -0.382 nan 8.210 nan 0.000 0.480 179 V N 7.368 127.327 119.914 0.075 0.000 2.435 179 V HA 0.460 4.579 4.120 -0.002 0.000 0.290 179 V C -0.007 176.150 176.094 0.104 0.000 1.030 179 V CA -0.447 61.889 62.300 0.061 0.000 0.881 179 V CB 1.729 33.557 31.823 0.009 0.000 0.983 179 V HN 0.448 nan 8.190 nan 0.000 0.445 180 I N 5.220 125.860 120.570 0.116 0.000 2.466 180 I HA 0.439 4.608 4.170 -0.002 0.000 0.289 180 I C -1.463 174.783 176.117 0.214 0.000 1.026 180 I CA -0.739 60.648 61.300 0.145 0.000 1.078 180 I CB 1.875 39.933 38.000 0.096 0.000 1.249 180 I HN 0.611 nan 8.210 nan 0.000 0.429 181 Y N 6.206 126.575 120.300 0.115 0.000 2.373 181 Y HA 0.353 4.902 4.550 -0.002 0.000 0.336 181 Y C -0.602 175.449 175.900 0.252 0.000 0.979 181 Y CA -0.785 57.399 58.100 0.141 0.000 1.080 181 Y CB 1.682 40.196 38.460 0.090 0.000 1.190 181 Y HN 0.557 nan 8.280 nan 0.000 0.446 182 Q N 5.810 125.425 119.800 -0.309 0.000 2.303 182 Q HA 0.314 4.653 4.340 -0.002 0.000 0.257 182 Q C -2.147 173.541 176.000 -0.519 0.000 0.941 182 Q CA -0.688 54.967 55.803 -0.247 0.000 0.931 182 Q CB 0.929 29.620 28.738 -0.079 0.000 1.215 182 Q HN 0.780 nan 8.270 nan 0.000 0.437 183 Y N 7.053 127.189 120.300 -0.273 0.000 2.327 183 Y HA 0.281 4.830 4.550 -0.002 0.000 0.325 183 Y C 0.071 176.032 175.900 0.101 0.000 0.999 183 Y CA -0.457 57.560 58.100 -0.138 0.000 1.195 183 Y CB 0.672 39.116 38.460 -0.027 0.000 1.132 183 Y HN 0.938 nan 8.280 nan 0.000 0.455 184 M N 1.466 120.861 119.600 -0.341 0.000 7.319 184 M HA -0.396 4.083 4.480 -0.002 0.000 0.299 184 M C 0.134 176.517 176.300 0.139 0.000 0.480 184 M CA 2.116 57.337 55.300 -0.132 0.000 1.311 184 M CB -1.215 31.404 32.600 0.032 0.000 0.421 184 M HN 0.627 nan 8.290 nan 0.000 0.612 185 D N 1.037 121.573 120.400 0.227 0.000 2.349 185 D HA 0.167 4.806 4.640 -0.002 0.000 0.215 185 D C -0.046 176.293 176.300 0.064 0.000 1.016 185 D CA 0.672 54.778 54.000 0.177 0.000 0.870 185 D CB 0.049 40.941 40.800 0.153 0.000 0.917 185 D HN 0.314 nan 8.370 nan 0.000 0.524 186 D N 0.316 120.807 120.400 0.151 0.000 2.228 186 D HA 0.292 4.931 4.640 -0.002 0.000 0.247 186 D C -0.416 175.902 176.300 0.029 0.000 0.995 186 D CA -0.608 53.426 54.000 0.058 0.000 0.903 186 D CB 2.483 43.329 40.800 0.078 0.000 1.205 186 D HN -0.127 nan 8.370 nan 0.000 0.459 187 L N 1.974 123.141 121.223 -0.093 0.000 2.296 187 L HA 0.299 4.638 4.340 -0.002 0.000 0.286 187 L C -1.220 175.563 176.870 -0.144 0.000 1.023 187 L CA -0.516 54.296 54.840 -0.047 0.000 0.812 187 L CB 0.748 42.763 42.059 -0.074 0.000 1.223 187 L HN 0.240 nan 8.230 nan 0.000 0.421 188 Y N 3.645 124.000 120.300 0.091 0.000 2.331 188 Y HA 0.608 5.157 4.550 -0.002 0.000 0.338 188 Y C -0.229 175.726 175.900 0.093 0.000 0.992 188 Y CA -0.733 57.438 58.100 0.119 0.000 1.121 188 Y CB 1.734 40.322 38.460 0.213 0.000 1.184 188 Y HN 0.191 nan 8.280 nan 0.000 0.469 189 V N 3.234 123.239 119.914 0.150 0.000 2.443 189 V HA 0.750 4.869 4.120 -0.002 0.000 0.293 189 V C 0.101 176.299 176.094 0.173 0.000 1.021 189 V CA -0.796 61.578 62.300 0.124 0.000 0.848 189 V CB 1.504 33.347 31.823 0.033 0.000 0.998 189 V HN 0.916 nan 8.190 nan 0.000 0.424 190 G N 2.768 111.659 108.800 0.152 0.000 2.448 190 G HA2 0.824 4.783 3.960 -0.002 0.000 0.324 190 G HA3 0.824 4.783 3.960 -0.002 0.000 0.324 190 G C -0.558 174.420 174.900 0.130 0.000 1.203 190 G CA -0.143 45.024 45.100 0.111 0.000 0.954 190 G HN 1.002 nan 8.290 nan 0.000 0.480 191 S N -0.404 115.353 115.700 0.096 0.000 2.643 191 S HA 0.473 4.942 4.470 -0.002 0.000 0.270 191 S C -0.894 173.706 174.600 0.000 0.000 1.166 191 S CA -0.754 57.501 58.200 0.093 0.000 0.815 191 S CB 2.105 65.444 63.200 0.232 0.000 1.139 191 S HN 0.300 nan 8.310 nan 0.000 0.472 192 D N 0.486 120.892 120.400 0.010 0.000 2.363 192 D HA 0.264 4.903 4.640 -0.002 0.000 0.214 192 D C 0.164 176.467 176.300 0.006 0.000 1.093 192 D CA -0.040 53.950 54.000 -0.015 0.000 0.837 192 D CB -0.029 40.759 40.800 -0.020 0.000 0.948 192 D HN 0.231 nan 8.370 nan 0.000 0.507 193 L N 1.755 123.009 121.223 0.051 0.000 2.482 193 L HA 0.030 4.369 4.340 -0.002 0.000 0.273 193 L C 1.155 178.056 176.870 0.052 0.000 1.228 193 L CA -0.204 54.677 54.840 0.068 0.000 0.827 193 L CB -0.121 42.016 42.059 0.129 0.000 1.099 193 L HN 0.116 nan 8.230 nan 0.000 0.494 194 E N 0.702 120.929 120.200 0.046 0.000 2.404 194 E HA 0.004 4.353 4.350 -0.002 0.000 0.261 194 E C 0.993 177.639 176.600 0.075 0.000 1.074 194 E CA -0.097 56.326 56.400 0.038 0.000 0.917 194 E CB 0.292 30.007 29.700 0.026 0.000 0.965 194 E HN 0.422 nan 8.360 nan 0.000 0.433 195 I N 2.746 123.355 120.570 0.064 0.000 2.264 195 I HA -0.102 4.067 4.170 -0.002 0.000 0.248 195 I C 1.786 177.981 176.117 0.130 0.000 1.111 195 I CA 2.357 63.721 61.300 0.106 0.000 1.382 195 I CB -0.800 37.247 38.000 0.078 0.000 1.060 195 I HN 0.801 nan 8.210 nan 0.000 0.418 196 G N -0.760 108.091 108.800 0.085 0.000 2.421 196 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 196 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 196 G C 1.529 176.475 174.900 0.076 0.000 1.171 196 G CA 0.660 45.804 45.100 0.072 0.000 0.775 196 G HN 0.516 nan 8.290 nan 0.000 0.543 197 Q N -0.639 119.208 119.800 0.079 0.000 2.124 197 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 197 Q C 2.253 178.311 176.000 0.096 0.000 0.977 197 Q CA 1.557 57.405 55.803 0.074 0.000 0.850 197 Q CB -0.255 28.522 28.738 0.066 0.000 0.901 197 Q HN 0.754 nan 8.270 nan 0.000 0.429 198 H N 0.830 119.926 119.070 0.043 0.000 2.321 198 H HA -0.025 4.530 4.556 -0.002 0.000 0.300 198 H C 1.990 177.350 175.328 0.054 0.000 1.087 198 H CA 1.655 57.733 56.048 0.050 0.000 1.319 198 H CB 0.187 29.974 29.762 0.041 0.000 1.379 198 H HN 0.007 nan 8.280 nan 0.000 0.501 199 R N -0.724 119.811 120.500 0.058 0.000 2.127 199 R HA -0.095 4.244 4.340 -0.002 0.000 0.238 199 R C 2.217 178.502 176.300 -0.025 0.000 1.134 199 R CA 1.797 57.897 56.100 0.001 0.000 0.975 199 R CB -0.180 30.162 30.300 0.069 0.000 0.865 199 R HN 0.375 nan 8.270 nan 0.000 0.447 200 T N 0.529 115.087 114.554 0.007 0.000 2.857 200 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 200 T C 1.547 176.267 174.700 0.033 0.000 1.048 200 T CA 1.046 63.159 62.100 0.022 0.000 1.139 200 T CB -0.011 68.878 68.868 0.036 0.000 0.874 200 T HN 0.012 nan 8.240 nan 0.000 0.455 201 K N 0.902 121.316 120.400 0.023 0.000 2.211 201 K HA 0.119 4.438 4.320 -0.002 0.000 0.203 201 K C 1.938 178.580 176.600 0.071 0.000 1.050 201 K CA 0.503 56.858 56.287 0.113 0.000 0.945 201 K CB -0.418 32.150 32.500 0.114 0.000 0.732 201 K HN 0.258 nan 8.250 nan 0.000 0.451 202 I N 0.755 121.264 120.570 -0.102 0.000 2.233 202 I HA -0.170 3.999 4.170 -0.002 0.000 0.243 202 I C 2.124 178.192 176.117 -0.082 0.000 1.093 202 I CA 1.135 62.347 61.300 -0.147 0.000 1.380 202 I CB -0.848 37.043 38.000 -0.181 0.000 1.067 202 I HN 0.238 nan 8.210 nan 0.000 0.413 203 E N 1.398 121.578 120.200 -0.033 0.000 2.097 203 E HA -0.243 4.106 4.350 -0.002 0.000 0.196 203 E C 2.047 178.659 176.600 0.019 0.000 1.000 203 E CA 1.448 57.843 56.400 -0.007 0.000 0.804 203 E CB -0.035 29.669 29.700 0.008 0.000 0.740 203 E HN 0.497 nan 8.360 nan 0.000 0.454 204 E N 0.293 120.540 120.200 0.078 0.000 2.085 204 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 204 E C 2.266 178.982 176.600 0.192 0.000 0.994 204 E CA 0.671 57.178 56.400 0.177 0.000 0.801 204 E CB -0.185 29.728 29.700 0.354 0.000 0.743 204 E HN 0.235 nan 8.360 nan 0.000 0.453 205 L N 0.884 122.071 121.223 -0.059 0.000 2.046 205 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 205 L C 2.409 179.205 176.870 -0.124 0.000 1.077 205 L CA 1.391 55.987 54.840 -0.406 0.000 0.747 205 L CB -0.182 41.414 42.059 -0.771 0.000 0.896 205 L HN 0.120 nan 8.230 nan 0.000 0.432 206 R N -0.794 119.656 120.500 -0.082 0.000 2.105 206 R HA -0.194 4.145 4.340 -0.002 0.000 0.239 206 R C 2.205 178.512 176.300 0.011 0.000 1.135 206 R CA 1.258 57.335 56.100 -0.038 0.000 0.967 206 R CB -0.181 30.097 30.300 -0.036 0.000 0.861 206 R HN 0.467 nan 8.270 nan 0.000 0.442 207 Q N -0.220 119.589 119.800 0.015 0.000 2.084 207 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 207 Q C 2.046 178.057 176.000 0.018 0.000 0.978 207 Q CA 1.431 57.231 55.803 -0.006 0.000 0.844 207 Q CB -0.367 28.339 28.738 -0.053 0.000 0.898 207 Q HN 0.593 nan 8.270 nan 0.000 0.426 208 H N 0.037 119.146 119.070 0.065 0.000 2.293 208 H HA -0.078 4.477 4.556 -0.002 0.000 0.300 208 H C 2.100 177.558 175.328 0.217 0.000 1.082 208 H CA 0.919 57.053 56.048 0.143 0.000 1.308 208 H CB 0.051 29.870 29.762 0.094 0.000 1.375 208 H HN 0.121 nan 8.280 nan 0.000 0.495 209 L N 0.709 122.065 121.223 0.221 0.000 2.079 209 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 209 L C 2.633 179.634 176.870 0.219 0.000 1.081 209 L CA 0.949 55.886 54.840 0.163 0.000 0.752 209 L CB -1.127 40.943 42.059 0.017 0.000 0.896 209 L HN 0.226 nan 8.230 nan 0.000 0.433 210 L N -0.184 121.122 121.223 0.139 0.000 2.191 210 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 210 L C 2.357 179.284 176.870 0.094 0.000 1.103 210 L CA 1.442 56.336 54.840 0.090 0.000 0.769 210 L CB -0.517 41.566 42.059 0.040 0.000 0.908 210 L HN 0.052 nan 8.230 nan 0.000 0.438 211 R N -1.834 118.740 120.500 0.122 0.000 2.339 211 R HA -0.065 4.274 4.340 -0.002 0.000 0.199 211 R C 0.912 177.090 176.300 -0.203 0.000 1.018 211 R CA 1.019 57.082 56.100 -0.062 0.000 1.036 211 R CB -0.427 29.790 30.300 -0.140 0.000 0.899 211 R HN 0.545 nan 8.270 nan 0.000 0.473 212 W N -2.262 119.057 121.300 0.030 0.000 3.471 212 W HA 0.488 5.146 4.660 -0.002 0.000 0.230 212 W C 0.311 176.834 176.519 0.008 0.000 1.105 212 W CA 0.396 57.765 57.345 0.040 0.000 1.631 212 W CB 0.605 30.105 29.460 0.067 0.000 0.848 212 W HN -0.042 nan 8.180 nan 0.000 0.766 213 G N 1.548 110.471 108.800 0.207 0.000 1.788 213 G HA2 0.426 4.385 3.960 -0.002 0.000 0.267 213 G HA3 0.426 4.385 3.960 -0.002 0.000 0.267 213 G C -1.870 173.014 174.900 -0.026 0.000 1.786 213 G CA -0.338 44.785 45.100 0.038 0.000 0.915 213 G HN 0.241 nan 8.290 nan 0.000 0.625 214 L N 0.929 122.144 121.223 -0.014 0.000 3.067 214 L HA 0.727 5.066 4.340 -0.002 0.000 0.252 214 L C 0.157 177.024 176.870 -0.005 0.000 0.984 214 L CA -0.265 54.555 54.840 -0.033 0.000 1.032 214 L CB 1.420 43.457 42.059 -0.036 0.000 1.505 214 L HN 0.958 nan 8.230 nan 0.000 0.408 215 T N -0.454 114.093 114.554 -0.011 0.000 2.860 215 T HA 0.439 4.788 4.350 -0.002 0.000 0.299 215 T C 0.419 175.120 174.700 0.001 0.000 1.045 215 T CA 0.051 62.151 62.100 0.001 0.000 1.071 215 T CB 0.796 69.662 68.868 -0.004 0.000 0.985 215 T HN 0.690 nan 8.240 nan 0.000 0.537 233 E N 6.459 126.499 120.200 -0.267 0.000 2.255 233 E HA 0.562 4.911 4.350 -0.002 0.000 0.256 233 E C -1.751 174.588 176.600 -0.435 0.000 0.887 233 E CA -0.705 55.531 56.400 -0.273 0.000 0.782 233 E CB 0.957 30.613 29.700 -0.074 0.000 1.214 233 E HN 0.490 nan 8.360 nan 0.000 0.417 234 L N 3.135 124.060 121.223 -0.496 0.000 2.352 234 L HA 0.397 4.736 4.340 -0.002 0.000 0.269 234 L C -0.083 176.326 176.870 -0.769 0.000 1.034 234 L CA -0.615 53.975 54.840 -0.417 0.000 0.806 234 L CB 1.107 43.082 42.059 -0.139 0.000 1.244 234 L HN 0.596 nan 8.230 nan 0.000 0.447 235 H N 2.474 121.435 119.070 -0.182 0.000 2.348 235 H HA 0.230 4.785 4.556 -0.002 0.000 0.232 235 H C -1.833 173.049 175.328 -0.743 0.000 1.419 235 H CA -1.329 54.520 56.048 -0.332 0.000 1.416 235 H CB 1.001 30.668 29.762 -0.158 0.000 1.510 235 H HN 0.375 nan 8.280 nan 0.000 0.507 236 P HA -0.141 nan 4.420 nan 0.000 0.218 236 P C 1.130 177.856 177.300 -0.956 0.000 1.149 236 P CA 1.115 63.016 63.100 -1.998 0.000 0.817 236 P CB 0.403 31.224 31.700 -1.465 0.000 0.785 237 D N 0.243 120.347 120.400 -0.494 0.000 2.371 237 D HA -0.137 4.502 4.640 -0.002 0.000 0.221 237 D C 1.254 177.473 176.300 -0.135 0.000 0.986 237 D CA 0.816 54.674 54.000 -0.237 0.000 0.899 237 D CB -0.647 40.054 40.800 -0.166 0.000 0.902 237 D HN 0.216 nan 8.370 nan 0.000 0.530 238 K N -0.553 119.755 120.400 -0.153 0.000 2.387 238 K HA 0.069 4.388 4.320 -0.002 0.000 0.198 238 K C -0.222 176.490 176.600 0.186 0.000 1.022 238 K CA -0.467 55.825 56.287 0.009 0.000 1.128 238 K CB 0.265 32.782 32.500 0.028 0.000 0.853 238 K HN 0.064 nan 8.250 nan 0.000 0.523 239 W N 2.761 124.076 121.300 0.026 0.000 2.345 239 W HA 0.132 4.790 4.660 -0.002 0.000 0.308 239 W C 0.605 177.138 176.519 0.022 0.000 1.273 239 W CA -0.622 56.742 57.345 0.031 0.000 1.243 239 W CB 0.123 29.591 29.460 0.014 0.000 1.260 239 W HN -0.047 nan 8.180 nan 0.000 0.509 240 T N -0.682 114.018 114.554 0.244 0.000 2.903 240 T HA 0.558 4.907 4.350 -0.002 0.000 0.299 240 T C -0.196 174.567 174.700 0.106 0.000 1.093 240 T CA -1.036 61.151 62.100 0.145 0.000 1.002 240 T CB 1.353 70.286 68.868 0.108 0.000 1.127 240 T HN 0.344 nan 8.240 nan 0.000 0.488 241 V N 0.075 120.041 119.914 0.086 0.000 2.901 241 V HA 0.331 4.450 4.120 -0.002 0.000 0.307 241 V C 0.367 176.490 176.094 0.049 0.000 1.084 241 V CA -0.351 61.987 62.300 0.064 0.000 1.184 241 V CB 0.085 31.961 31.823 0.089 0.000 0.941 241 V HN 1.010 nan 8.190 nan 0.000 0.493 242 Q N 5.091 124.901 119.800 0.017 0.000 2.571 242 Q HA 0.468 4.807 4.340 -0.002 0.000 0.222 242 Q C -2.516 173.532 176.000 0.081 0.000 1.167 242 Q CA -1.970 53.850 55.803 0.029 0.000 0.966 242 Q CB 0.493 29.215 28.738 -0.026 0.000 1.274 242 Q HN 0.756 nan 8.270 nan 0.000 0.552 243 P HA 0.020 nan 4.420 nan 0.000 0.269 243 P C -0.348 177.024 177.300 0.120 0.000 1.215 243 P CA -0.024 63.132 63.100 0.093 0.000 0.780 243 P CB 0.560 32.286 31.700 0.043 0.000 0.898 244 I N 1.635 122.279 120.570 0.123 0.000 2.662 244 I HA -0.013 4.156 4.170 -0.002 0.000 0.285 244 I C 0.661 176.802 176.117 0.039 0.000 1.161 244 I CA -0.093 61.263 61.300 0.094 0.000 1.415 244 I CB 0.061 38.088 38.000 0.046 0.000 1.385 244 I HN 0.115 nan 8.210 nan 0.000 0.552 245 V N 6.584 126.531 119.914 0.055 0.000 2.465 245 V HA 0.473 4.592 4.120 -0.002 0.000 0.279 245 V C -0.283 175.842 176.094 0.050 0.000 1.045 245 V CA -0.656 61.672 62.300 0.046 0.000 0.938 245 V CB 1.296 33.150 31.823 0.052 0.000 0.986 245 V HN 0.494 nan 8.190 nan 0.000 0.467 246 L N 7.164 128.419 121.223 0.053 0.000 2.294 246 L HA 0.516 4.855 4.340 -0.002 0.000 0.283 246 L C -1.999 174.946 176.870 0.126 0.000 1.015 246 L CA -1.734 53.160 54.840 0.091 0.000 0.831 246 L CB 1.862 43.960 42.059 0.066 0.000 1.217 246 L HN 0.546 nan 8.230 nan 0.000 0.420 247 P HA 0.004 nan 4.420 nan 0.000 0.267 247 P C -0.697 176.699 177.300 0.161 0.000 1.200 247 P CA -0.210 62.948 63.100 0.097 0.000 0.772 247 P CB 1.012 32.719 31.700 0.012 0.000 0.855 248 E N 2.247 122.489 120.200 0.069 0.000 2.167 248 E HA 0.257 4.606 4.350 -0.002 0.000 0.284 248 E C -0.683 175.872 176.600 -0.076 0.000 1.016 248 E CA -0.335 56.116 56.400 0.085 0.000 0.817 248 E CB 0.453 30.187 29.700 0.057 0.000 1.080 248 E HN 0.202 nan 8.360 nan 0.000 0.397 249 K N 3.488 123.779 120.400 -0.181 0.000 2.375 249 K HA 0.177 4.496 4.320 -0.002 0.000 0.249 249 K C 0.140 176.537 176.600 -0.337 0.000 0.942 249 K CA -0.778 55.200 56.287 -0.516 0.000 0.806 249 K CB 1.466 33.146 32.500 -1.368 0.000 1.227 249 K HN 0.568 nan 8.250 nan 0.000 0.430 250 D N 0.628 120.863 120.400 -0.275 0.000 2.081 250 D HA -0.144 4.495 4.640 -0.002 0.000 0.194 250 D C 0.549 176.772 176.300 -0.128 0.000 0.986 250 D CA 1.295 55.207 54.000 -0.146 0.000 0.837 250 D CB -0.241 40.488 40.800 -0.118 0.000 0.985 250 D HN 0.395 nan 8.370 nan 0.000 0.448 251 S N -1.911 113.669 115.700 -0.200 0.000 2.542 251 S HA 0.550 5.019 4.470 -0.002 0.000 0.293 251 S C -1.429 173.043 174.600 -0.212 0.000 1.089 251 S CA -1.082 57.065 58.200 -0.089 0.000 0.961 251 S CB 1.433 64.620 63.200 -0.021 0.000 1.062 251 S HN 0.299 nan 8.310 nan 0.000 0.483 252 W N 1.440 122.740 121.300 0.000 0.000 2.573 252 W HA 0.585 5.244 4.660 -0.002 0.000 0.326 252 W C 0.645 177.165 176.519 0.002 0.000 1.049 252 W CA -0.469 56.877 57.345 0.001 0.000 1.220 252 W CB 1.746 31.207 29.460 0.002 0.000 1.373 252 W HN 0.899 nan 8.180 nan 0.000 0.507 253 T N -2.135 112.549 114.554 0.217 0.000 2.897 253 T HA 0.299 4.648 4.350 -0.002 0.000 0.278 253 T C 0.808 175.594 174.700 0.143 0.000 0.981 253 T CA -0.767 61.414 62.100 0.135 0.000 0.973 253 T CB 1.126 70.040 68.868 0.077 0.000 1.092 253 T HN 0.219 nan 8.240 nan 0.000 0.543 254 V N 1.396 121.364 119.914 0.091 0.000 2.392 254 V HA -0.169 3.950 4.120 -0.002 0.000 0.249 254 V C 2.846 178.988 176.094 0.080 0.000 1.059 254 V CA 2.247 64.591 62.300 0.073 0.000 1.051 254 V CB -1.303 30.549 31.823 0.048 0.000 0.658 254 V HN 0.928 nan 8.190 nan 0.000 0.455 255 N N 0.707 119.453 118.700 0.077 0.000 2.084 255 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 255 N C 1.511 177.085 175.510 0.107 0.000 1.030 255 N CA 1.834 54.927 53.050 0.073 0.000 0.849 255 N CB -0.340 38.178 38.487 0.052 0.000 1.012 255 N HN 0.465 nan 8.380 nan 0.000 0.423 256 D N 0.133 120.624 120.400 0.151 0.000 2.149 256 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 256 D C 1.902 178.374 176.300 0.286 0.000 0.990 256 D CA 0.673 54.822 54.000 0.247 0.000 0.839 256 D CB -0.123 40.886 40.800 0.348 0.000 0.948 256 D HN 0.331 nan 8.370 nan 0.000 0.460 257 I N 1.066 121.758 120.570 0.205 0.000 2.202 257 I HA -0.191 3.978 4.170 -0.002 0.000 0.242 257 I C 2.391 178.545 176.117 0.062 0.000 1.091 257 I CA 1.021 62.368 61.300 0.078 0.000 1.368 257 I CB -1.171 36.840 38.000 0.018 0.000 1.058 257 I HN 0.078 nan 8.210 nan 0.000 0.410 258 Q N 0.724 120.568 119.800 0.073 0.000 2.061 258 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 258 Q C 2.236 178.294 176.000 0.098 0.000 0.984 258 Q CA 1.600 57.445 55.803 0.070 0.000 0.846 258 Q CB -0.202 28.575 28.738 0.065 0.000 0.902 258 Q HN 0.264 nan 8.270 nan 0.000 0.421 259 K N 0.683 121.151 120.400 0.114 0.000 2.089 259 K HA -0.192 4.127 4.320 -0.002 0.000 0.210 259 K C 1.827 178.521 176.600 0.156 0.000 1.048 259 K CA 1.037 57.407 56.287 0.138 0.000 0.926 259 K CB -0.476 32.099 32.500 0.126 0.000 0.714 259 K HN 0.080 nan 8.250 nan 0.000 0.448 260 L N -0.173 121.129 121.223 0.132 0.000 2.072 260 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 260 L C 1.830 178.725 176.870 0.042 0.000 1.079 260 L CA 1.416 56.314 54.840 0.097 0.000 0.752 260 L CB -0.403 41.693 42.059 0.061 0.000 0.906 260 L HN -0.029 nan 8.230 nan 0.000 0.436 261 V N -0.031 119.900 119.914 0.030 0.000 2.343 261 V HA -0.179 3.940 4.120 -0.002 0.000 0.247 261 V C 2.598 178.705 176.094 0.022 0.000 1.051 261 V CA 1.677 63.982 62.300 0.008 0.000 1.036 261 V CB -1.660 30.168 31.823 0.008 0.000 0.654 261 V HN 0.602 nan 8.190 nan 0.000 0.451 262 G N -0.595 108.255 108.800 0.083 0.000 2.432 262 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.219 262 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.219 262 G C 1.654 176.527 174.900 -0.045 0.000 1.135 262 G CA 1.001 46.179 45.100 0.129 0.000 0.767 262 G HN 0.503 nan 8.290 nan 0.000 0.550 263 K N -0.615 119.777 120.400 -0.012 0.000 2.076 263 K HA 0.137 4.456 4.320 -0.002 0.000 0.204 263 K C 2.270 178.770 176.600 -0.166 0.000 1.051 263 K CA 0.220 56.397 56.287 -0.184 0.000 0.949 263 K CB -0.095 32.451 32.500 0.077 0.000 0.726 263 K HN 0.111 nan 8.250 nan 0.000 0.443 264 L N 1.702 122.879 121.223 -0.077 0.000 2.072 264 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 264 L C 2.096 178.921 176.870 -0.075 0.000 1.079 264 L CA 1.734 56.534 54.840 -0.066 0.000 0.752 264 L CB -1.631 40.396 42.059 -0.053 0.000 0.906 264 L HN 0.357 nan 8.230 nan 0.000 0.436 265 N N -1.027 117.626 118.700 -0.078 0.000 2.272 265 N HA -0.286 4.453 4.740 -0.002 0.000 0.185 265 N C 1.876 177.323 175.510 -0.105 0.000 1.014 265 N CA 1.359 54.365 53.050 -0.072 0.000 0.870 265 N CB -0.298 38.164 38.487 -0.041 0.000 0.975 265 N HN 0.337 nan 8.380 nan 0.000 0.433 266 W N 0.594 121.637 121.300 -0.428 0.000 2.443 266 W HA 0.267 4.926 4.660 -0.002 0.000 0.296 266 W C 2.329 178.696 176.519 -0.254 0.000 1.202 266 W CA 1.472 58.502 57.345 -0.525 0.000 1.312 266 W CB -0.565 28.149 29.460 -1.244 0.000 1.120 266 W HN 0.162 nan 8.180 nan 0.000 0.536 267 A N 0.047 122.823 122.820 -0.073 0.000 1.972 267 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 267 A C 2.036 179.602 177.584 -0.030 0.000 1.169 267 A CA 2.278 54.300 52.037 -0.026 0.000 0.635 267 A CB -1.413 17.595 19.000 0.014 0.000 0.810 267 A HN 0.344 nan 8.150 nan 0.000 0.446 268 S N -0.430 115.224 115.700 -0.077 0.000 2.469 268 S HA -0.201 4.268 4.470 -0.002 0.000 0.238 268 S C 1.628 176.170 174.600 -0.095 0.000 0.998 268 S CA 1.292 59.458 58.200 -0.056 0.000 0.957 268 S CB -0.447 62.716 63.200 -0.061 0.000 0.764 268 S HN 0.718 nan 8.310 nan 0.000 0.514 269 Q N -0.047 119.643 119.800 -0.183 0.000 2.432 269 Q HA 0.304 4.643 4.340 -0.002 0.000 0.205 269 Q C 1.583 177.467 176.000 -0.193 0.000 0.945 269 Q CA 0.687 56.364 55.803 -0.209 0.000 0.924 269 Q CB -0.054 28.506 28.738 -0.297 0.000 1.016 269 Q HN 0.657 nan 8.270 nan 0.000 0.503 270 I N -1.741 118.716 120.570 -0.187 0.000 3.366 270 I HA 0.011 4.180 4.170 -0.002 0.000 0.267 270 I C -0.070 175.887 176.117 -0.267 0.000 1.149 270 I CA 0.050 61.201 61.300 -0.249 0.000 1.436 270 I CB 0.481 38.282 38.000 -0.332 0.000 1.379 270 I HN -0.014 nan 8.210 nan 0.000 0.460 271 Y N 2.830 123.075 120.300 -0.091 0.000 2.350 271 Y HA 0.303 4.852 4.550 -0.002 0.000 0.340 271 Y C -2.258 173.622 175.900 -0.034 0.000 1.006 271 Y CA -2.696 55.379 58.100 -0.042 0.000 1.166 271 Y CB 0.025 38.469 38.460 -0.027 0.000 1.168 271 Y HN -0.075 nan 8.280 nan 0.000 0.502 272 P HA 0.109 nan 4.420 nan 0.000 0.266 272 P C 0.725 178.080 177.300 0.093 0.000 1.215 272 P CA 0.992 64.137 63.100 0.075 0.000 0.763 272 P CB 0.605 32.355 31.700 0.083 0.000 0.806 273 G N 2.943 111.775 108.800 0.053 0.000 2.184 273 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.206 273 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.206 273 G C 0.086 174.997 174.900 0.018 0.000 0.995 273 G CA -0.635 44.487 45.100 0.037 0.000 0.651 273 G HN 0.423 nan 8.290 nan 0.000 0.511 274 I N 1.039 121.620 120.570 0.018 0.000 2.588 274 I HA 0.360 4.529 4.170 -0.002 0.000 0.283 274 I C 0.575 176.680 176.117 -0.020 0.000 1.119 274 I CA 0.536 61.831 61.300 -0.008 0.000 1.419 274 I CB 0.770 38.764 38.000 -0.009 0.000 1.394 274 I HN 0.111 nan 8.210 nan 0.000 0.562 275 K N 4.279 124.661 120.400 -0.031 0.000 2.422 275 K HA 0.504 4.823 4.320 -0.002 0.000 0.251 275 K C 0.339 176.913 176.600 -0.043 0.000 0.933 275 K CA -0.557 55.710 56.287 -0.033 0.000 0.798 275 K CB 2.833 35.315 32.500 -0.030 0.000 1.238 275 K HN 0.446 nan 8.250 nan 0.000 0.428 276 V N -1.169 118.720 119.914 -0.042 0.000 3.497 276 V HA 0.129 4.248 4.120 -0.002 0.000 0.272 276 V C 1.449 177.515 176.094 -0.047 0.000 1.474 276 V CA -0.096 62.175 62.300 -0.049 0.000 1.025 276 V CB 0.169 31.967 31.823 -0.042 0.000 0.820 276 V HN 0.568 nan 8.190 nan 0.000 0.437 277 R N 1.141 121.618 120.500 -0.038 0.000 2.113 277 R HA -0.157 4.182 4.340 -0.002 0.000 0.244 277 R C 1.801 178.078 176.300 -0.039 0.000 1.142 277 R CA 2.229 58.309 56.100 -0.034 0.000 0.953 277 R CB -0.631 29.652 30.300 -0.028 0.000 0.860 277 R HN 0.518 nan 8.270 nan 0.000 0.438 278 Q N -0.301 119.472 119.800 -0.045 0.000 2.259 278 Q HA 0.185 4.524 4.340 -0.002 0.000 0.228 278 Q C 0.758 176.716 176.000 -0.069 0.000 0.909 278 Q CA 0.306 56.079 55.803 -0.051 0.000 0.948 278 Q CB 0.309 29.018 28.738 -0.048 0.000 1.041 278 Q HN 0.333 nan 8.270 nan 0.000 0.445 279 L N -2.398 118.783 121.223 -0.071 0.000 2.877 279 L HA 0.025 4.364 4.340 -0.002 0.000 0.275 279 L C 1.428 178.251 176.870 -0.078 0.000 1.027 279 L CA 0.287 55.068 54.840 -0.097 0.000 1.135 279 L CB -0.041 41.946 42.059 -0.120 0.000 2.080 279 L HN 0.486 nan 8.230 nan 0.000 0.560 280 C N -0.809 118.459 119.300 -0.054 0.000 2.456 280 C HA 0.025 4.484 4.460 -0.002 0.000 0.279 280 C C 2.211 177.183 174.990 -0.029 0.000 1.427 280 C CA -0.062 58.935 59.018 -0.035 0.000 1.778 280 C CB -1.162 26.565 27.740 -0.023 0.000 1.842 280 C HN 0.343 nan 8.230 nan 0.000 0.531 281 K N 1.228 121.607 120.400 -0.034 0.000 2.281 281 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 281 K C 1.774 178.357 176.600 -0.028 0.000 1.046 281 K CA 1.143 57.413 56.287 -0.028 0.000 0.938 281 K CB -0.279 32.203 32.500 -0.030 0.000 0.737 281 K HN 0.601 nan 8.250 nan 0.000 0.458 282 L N 0.274 121.474 121.223 -0.039 0.000 2.217 282 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 282 L C 1.801 178.660 176.870 -0.018 0.000 1.107 282 L CA 0.360 55.178 54.840 -0.036 0.000 0.783 282 L CB -0.154 41.868 42.059 -0.063 0.000 0.919 282 L HN 0.114 nan 8.230 nan 0.000 0.442 283 L N -0.740 120.474 121.223 -0.015 0.000 2.270 283 L HA 0.038 4.377 4.340 -0.002 0.000 0.210 283 L C 1.078 177.948 176.870 0.001 0.000 1.104 283 L CA 0.686 55.526 54.840 -0.002 0.000 0.804 283 L CB -0.983 41.077 42.059 0.002 0.000 0.937 283 L HN 0.156 nan 8.230 nan 0.000 0.450 284 R N 1.253 121.751 120.500 -0.003 0.000 2.457 284 R HA 0.163 4.502 4.340 -0.002 0.000 0.274 284 R C 0.936 177.237 176.300 0.002 0.000 0.935 284 R CA 1.090 57.190 56.100 -0.001 0.000 1.115 284 R CB -1.258 29.039 30.300 -0.005 0.000 0.860 284 R HN 0.430 nan 8.270 nan 0.000 0.426 285 G N 0.890 109.692 108.800 0.003 0.000 2.526 285 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.250 285 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.250 285 G C -0.799 174.105 174.900 0.008 0.000 1.289 285 G CA -0.195 44.908 45.100 0.005 0.000 0.947 285 G HN 0.954 nan 8.290 nan 0.000 0.517 286 T N -1.497 113.062 114.554 0.009 0.000 3.241 286 T HA 0.689 5.038 4.350 -0.002 0.000 0.387 286 T C -0.165 174.542 174.700 0.012 0.000 1.451 286 T CA -0.402 61.705 62.100 0.011 0.000 1.363 286 T CB 0.955 69.829 68.868 0.010 0.000 1.074 286 T HN 0.668 nan 8.240 nan 0.000 0.598 287 K N 1.587 121.996 120.400 0.014 0.000 2.090 287 K HA 0.775 5.094 4.320 -0.002 0.000 0.249 287 K C 0.472 177.083 176.600 0.018 0.000 0.995 287 K CA -0.875 55.422 56.287 0.016 0.000 0.914 287 K CB 1.310 33.821 32.500 0.018 0.000 1.057 287 K HN 0.695 nan 8.250 nan 0.000 0.462 288 A N 1.528 124.358 122.820 0.017 0.000 2.407 288 A HA 0.079 4.398 4.320 -0.002 0.000 0.248 288 A C 0.873 178.470 177.584 0.022 0.000 1.082 288 A CA -0.267 51.780 52.037 0.018 0.000 0.785 288 A CB 0.140 19.149 19.000 0.015 0.000 1.020 288 A HN 0.658 nan 8.150 nan 0.000 0.489 289 L N 1.903 123.139 121.223 0.021 0.000 2.083 289 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 289 L C 2.835 179.723 176.870 0.030 0.000 1.083 289 L CA 2.839 57.695 54.840 0.026 0.000 0.752 289 L CB -0.819 41.253 42.059 0.022 0.000 0.899 289 L HN 0.953 nan 8.230 nan 0.000 0.433 290 T N -3.967 110.601 114.554 0.023 0.000 3.088 290 T HA -0.043 4.306 4.350 -0.002 0.000 0.259 290 T C 0.889 175.606 174.700 0.027 0.000 1.122 290 T CA -0.261 61.852 62.100 0.022 0.000 1.095 290 T CB -0.379 68.497 68.868 0.013 0.000 0.930 290 T HN 0.313 nan 8.240 nan 0.000 0.508 291 E N 1.606 121.823 120.200 0.029 0.000 2.465 291 E HA 0.220 4.569 4.350 -0.002 0.000 0.260 291 E C -0.447 176.180 176.600 0.045 0.000 0.980 291 E CA -0.439 55.980 56.400 0.032 0.000 0.927 291 E CB 0.599 30.316 29.700 0.029 0.000 0.934 291 E HN 0.184 nan 8.360 nan 0.000 0.459 292 V N 5.683 125.624 119.914 0.044 0.000 2.881 292 V HA 0.275 4.394 4.120 -0.002 0.000 0.303 292 V C 0.576 176.711 176.094 0.068 0.000 1.070 292 V CA -0.035 62.303 62.300 0.062 0.000 1.074 292 V CB 0.823 32.675 31.823 0.049 0.000 1.012 292 V HN 0.600 nan 8.190 nan 0.000 0.482 293 I N 2.697 123.325 120.570 0.097 0.000 2.656 293 I HA 0.372 4.541 4.170 -0.002 0.000 0.292 293 I C -2.682 173.486 176.117 0.085 0.000 1.144 293 I CA -1.862 59.483 61.300 0.076 0.000 1.038 293 I CB 2.833 40.869 38.000 0.060 0.000 1.244 293 I HN 0.469 nan 8.210 nan 0.000 0.420 294 P HA 0.182 nan 4.420 nan 0.000 0.271 294 P C -0.876 176.432 177.300 0.013 0.000 1.226 294 P CA -0.163 62.962 63.100 0.041 0.000 0.765 294 P CB 0.192 31.906 31.700 0.023 0.000 0.835 295 L N 1.860 123.098 121.223 0.024 0.000 2.325 295 L HA 0.328 4.667 4.340 -0.002 0.000 0.284 295 L C 0.542 177.386 176.870 -0.043 0.000 1.089 295 L CA -0.551 54.262 54.840 -0.045 0.000 0.836 295 L CB -0.329 41.730 42.059 0.000 0.000 1.184 295 L HN 0.213 nan 8.230 nan 0.000 0.444 296 T N 1.567 116.079 114.554 -0.071 0.000 2.802 296 T HA 0.000 4.349 4.350 -0.002 0.000 0.305 296 T C 1.403 176.074 174.700 -0.048 0.000 1.053 296 T CA -0.192 61.877 62.100 -0.052 0.000 1.058 296 T CB 1.139 69.972 68.868 -0.058 0.000 0.988 296 T HN 0.812 nan 8.240 nan 0.000 0.539 297 E N 1.640 121.820 120.200 -0.033 0.000 2.112 297 E HA -0.177 4.172 4.350 -0.002 0.000 0.190 297 E C 1.798 178.377 176.600 -0.035 0.000 0.979 297 E CA 1.200 57.584 56.400 -0.027 0.000 0.814 297 E CB -0.313 29.377 29.700 -0.017 0.000 0.762 297 E HN 0.919 nan 8.360 nan 0.000 0.460 298 E N 1.468 121.645 120.200 -0.038 0.000 2.110 298 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 298 E C 2.100 178.666 176.600 -0.057 0.000 0.988 298 E CA 1.227 57.602 56.400 -0.041 0.000 0.804 298 E CB -0.250 29.427 29.700 -0.038 0.000 0.745 298 E HN 0.262 nan 8.360 nan 0.000 0.458 299 A N 1.745 124.520 122.820 -0.076 0.000 1.840 299 A HA -0.166 4.153 4.320 -0.002 0.000 0.214 299 A C 2.020 179.537 177.584 -0.112 0.000 1.198 299 A CA 1.431 53.401 52.037 -0.111 0.000 0.608 299 A CB -0.535 18.372 19.000 -0.155 0.000 0.839 299 A HN 0.278 nan 8.150 nan 0.000 0.443 300 E N -0.821 119.321 120.200 -0.096 0.000 2.401 300 E HA -0.118 4.231 4.350 -0.002 0.000 0.199 300 E C 1.675 178.250 176.600 -0.043 0.000 1.023 300 E CA 0.582 56.942 56.400 -0.068 0.000 0.859 300 E CB -0.108 29.571 29.700 -0.035 0.000 0.780 300 E HN 0.515 nan 8.360 nan 0.000 0.523 301 L N 1.290 122.487 121.223 -0.043 0.000 2.022 301 L HA -0.136 4.203 4.340 -0.002 0.000 0.204 301 L C 2.208 179.057 176.870 -0.036 0.000 1.076 301 L CA 2.052 56.873 54.840 -0.032 0.000 0.749 301 L CB -0.594 41.447 42.059 -0.029 0.000 0.903 301 L HN 0.090 nan 8.230 nan 0.000 0.439 302 E N -0.458 119.716 120.200 -0.044 0.000 2.153 302 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 302 E C 2.177 178.745 176.600 -0.052 0.000 0.988 302 E CA 1.400 57.773 56.400 -0.045 0.000 0.811 302 E CB -0.797 28.874 29.700 -0.048 0.000 0.746 302 E HN 0.393 nan 8.360 nan 0.000 0.466 303 L N 1.712 122.896 121.223 -0.066 0.000 1.997 303 L HA -0.209 4.130 4.340 -0.002 0.000 0.216 303 L C 2.512 179.359 176.870 -0.038 0.000 1.074 303 L CA 2.524 57.323 54.840 -0.069 0.000 0.763 303 L CB -0.882 41.119 42.059 -0.097 0.000 0.890 303 L HN 0.273 nan 8.230 nan 0.000 0.434 304 A N -1.409 121.395 122.820 -0.027 0.000 1.968 304 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 304 A C 2.121 179.692 177.584 -0.020 0.000 1.169 304 A CA 1.385 53.414 52.037 -0.013 0.000 0.638 304 A CB -0.532 18.465 19.000 -0.005 0.000 0.812 304 A HN 0.616 nan 8.150 nan 0.000 0.446 305 E N 0.107 120.291 120.200 -0.026 0.000 2.150 305 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 305 E C 1.502 178.081 176.600 -0.035 0.000 0.985 305 E CA 0.902 57.287 56.400 -0.026 0.000 0.814 305 E CB -0.137 29.548 29.700 -0.024 0.000 0.752 305 E HN 0.517 nan 8.360 nan 0.000 0.466 306 N N 0.919 119.592 118.700 -0.046 0.000 2.188 306 N HA -0.086 4.653 4.740 -0.002 0.000 0.184 306 N C 1.632 177.091 175.510 -0.085 0.000 1.018 306 N CA 0.715 53.724 53.050 -0.067 0.000 0.858 306 N CB -0.117 38.328 38.487 -0.070 0.000 0.989 306 N HN 0.138 nan 8.380 nan 0.000 0.426 307 R N 1.111 121.576 120.500 -0.058 0.000 2.117 307 R HA -0.148 4.190 4.340 -0.002 0.000 0.243 307 R C 1.999 178.267 176.300 -0.053 0.000 1.143 307 R CA 1.115 57.184 56.100 -0.050 0.000 0.968 307 R CB -0.207 30.081 30.300 -0.019 0.000 0.863 307 R HN 0.485 nan 8.270 nan 0.000 0.444 308 E N 1.136 121.312 120.200 -0.041 0.000 2.051 308 E HA -0.199 4.149 4.350 -0.002 0.000 0.192 308 E C 1.931 178.508 176.600 -0.039 0.000 0.991 308 E CA 1.212 57.595 56.400 -0.029 0.000 0.799 308 E CB -0.050 29.639 29.700 -0.019 0.000 0.748 308 E HN 0.326 nan 8.360 nan 0.000 0.449 309 I N 0.762 121.294 120.570 -0.062 0.000 2.252 309 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 309 I C 2.184 178.187 176.117 -0.191 0.000 1.102 309 I CA 0.389 61.651 61.300 -0.065 0.000 1.385 309 I CB -0.159 37.804 38.000 -0.061 0.000 1.064 309 I HN 0.240 nan 8.210 nan 0.000 0.414 310 L N 0.833 121.864 121.223 -0.321 0.000 2.217 310 L HA -0.119 4.220 4.340 -0.002 0.000 0.211 310 L C 2.297 179.065 176.870 -0.171 0.000 1.107 310 L CA 1.667 56.214 54.840 -0.488 0.000 0.783 310 L CB -1.070 40.782 42.059 -0.345 0.000 0.919 310 L HN 0.261 nan 8.230 nan 0.000 0.442 311 K N -0.555 119.804 120.400 -0.068 0.000 2.217 311 K HA -0.044 4.275 4.320 -0.002 0.000 0.202 311 K C 0.483 177.114 176.600 0.052 0.000 1.051 311 K CA 0.251 56.541 56.287 0.004 0.000 0.952 311 K CB 0.244 32.746 32.500 0.003 0.000 0.736 311 K HN 0.278 nan 8.250 nan 0.000 0.453 312 E N 1.260 121.502 120.200 0.071 0.000 2.314 312 E HA 0.187 4.536 4.350 -0.002 0.000 0.262 312 E C -2.271 174.440 176.600 0.184 0.000 1.093 312 E CA -2.385 54.078 56.400 0.105 0.000 0.908 312 E CB -0.012 29.739 29.700 0.084 0.000 1.091 312 E HN 0.006 nan 8.360 nan 0.000 0.425 313 P HA 0.035 nan 4.420 nan 0.000 0.270 313 P C -0.175 177.183 177.300 0.097 0.000 1.223 313 P CA -0.260 62.904 63.100 0.107 0.000 0.785 313 P CB 0.443 32.171 31.700 0.047 0.000 0.923 314 V N 2.645 122.544 119.914 -0.027 0.000 2.446 314 V HA -0.031 4.088 4.120 -0.002 0.000 0.276 314 V C 0.970 177.032 176.094 -0.053 0.000 1.030 314 V CA 0.018 62.218 62.300 -0.167 0.000 1.033 314 V CB -1.156 30.449 31.823 -0.364 0.000 0.993 314 V HN 0.578 nan 8.190 nan 0.000 0.477 315 H N 4.159 123.178 119.070 -0.084 0.000 2.975 315 H HA 0.411 4.966 4.556 -0.002 0.000 0.303 315 H C 1.076 176.368 175.328 -0.060 0.000 1.023 315 H CA 0.676 56.692 56.048 -0.052 0.000 1.473 315 H CB 0.429 30.194 29.762 0.005 0.000 1.498 315 H HN 0.914 nan 8.280 nan 0.000 0.549 316 G N 3.289 111.974 108.800 -0.191 0.000 2.179 316 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.220 316 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.220 316 G C -0.449 174.432 174.900 -0.032 0.000 0.990 316 G CA 0.077 45.077 45.100 -0.167 0.000 0.646 316 G HN 0.670 nan 8.290 nan 0.000 0.517 317 V N 1.047 120.844 119.914 -0.195 0.000 2.394 317 V HA 0.777 4.896 4.120 -0.002 0.000 0.282 317 V C -0.310 175.586 176.094 -0.331 0.000 1.031 317 V CA -0.588 61.621 62.300 -0.152 0.000 0.881 317 V CB 1.068 32.806 31.823 -0.143 0.000 0.982 317 V HN 0.265 nan 8.190 nan 0.000 0.451 318 Y N 2.368 122.686 120.300 0.030 0.000 2.562 318 Y HA 0.441 4.990 4.550 -0.002 0.000 0.345 318 Y C -0.467 175.481 175.900 0.079 0.000 1.045 318 Y CA -1.037 57.108 58.100 0.076 0.000 1.028 318 Y CB 1.727 40.216 38.460 0.048 0.000 1.297 318 Y HN 0.621 nan 8.280 nan 0.000 0.463 319 Y N 2.762 123.166 120.300 0.173 0.000 2.465 319 Y HA 0.205 4.754 4.550 -0.002 0.000 0.331 319 Y C -0.326 175.589 175.900 0.025 0.000 1.102 319 Y CA -0.463 57.651 58.100 0.022 0.000 1.358 319 Y CB 0.413 38.922 38.460 0.080 0.000 1.213 319 Y HN 0.536 nan 8.280 nan 0.000 0.525 320 D N 8.538 128.537 120.400 -0.668 0.000 2.392 320 D HA 0.313 4.952 4.640 -0.002 0.000 0.228 320 D C -2.259 173.437 176.300 -1.007 0.000 1.074 320 D CA -2.689 50.937 54.000 -0.624 0.000 0.838 320 D CB 1.912 42.528 40.800 -0.307 0.000 1.067 320 D HN 0.314 nan 8.370 nan 0.000 0.511 321 P HA -0.092 nan 4.420 nan 0.000 0.228 321 P C 0.971 178.124 177.300 -0.245 0.000 1.151 321 P CA 0.841 63.631 63.100 -0.516 0.000 0.770 321 P CB 0.220 31.829 31.700 -0.152 0.000 0.786 322 S N -2.691 112.863 115.700 -0.244 0.000 2.524 322 S HA 0.126 4.595 4.470 -0.002 0.000 0.216 322 S C 0.776 175.298 174.600 -0.130 0.000 0.987 322 S CA -0.011 58.102 58.200 -0.145 0.000 0.909 322 S CB -0.308 62.818 63.200 -0.123 0.000 0.781 322 S HN 0.044 nan 8.310 nan 0.000 0.521 323 K N 1.781 122.072 120.400 -0.181 0.000 2.156 323 K HA 0.386 4.705 4.320 -0.002 0.000 0.254 323 K C -1.129 175.409 176.600 -0.105 0.000 0.950 323 K CA -0.785 55.423 56.287 -0.132 0.000 0.849 323 K CB 0.844 33.258 32.500 -0.143 0.000 1.100 323 K HN 0.164 nan 8.250 nan 0.000 0.434 324 D N 1.956 122.311 120.400 -0.075 0.000 2.399 324 D HA 0.087 4.726 4.640 -0.002 0.000 0.241 324 D C 0.054 176.274 176.300 -0.133 0.000 1.133 324 D CA 0.144 54.100 54.000 -0.073 0.000 0.890 324 D CB 0.828 41.591 40.800 -0.061 0.000 1.201 324 D HN 0.192 nan 8.370 nan 0.000 0.432 325 L N 2.059 123.175 121.223 -0.177 0.000 2.326 325 L HA 0.344 4.683 4.340 -0.002 0.000 0.278 325 L C 0.042 176.689 176.870 -0.371 0.000 1.092 325 L CA -0.579 54.074 54.840 -0.311 0.000 0.810 325 L CB 0.726 42.560 42.059 -0.376 0.000 1.153 325 L HN 0.159 nan 8.230 nan 0.000 0.439 326 I N 2.373 122.629 120.570 -0.523 0.000 2.474 326 I HA 0.597 4.766 4.170 -0.002 0.000 0.294 326 I C -0.088 175.577 176.117 -0.753 0.000 1.005 326 I CA -0.064 60.853 61.300 -0.638 0.000 1.113 326 I CB 2.020 39.565 38.000 -0.758 0.000 1.289 326 I HN 0.586 nan 8.210 nan 0.000 0.436 327 A N 5.042 127.465 122.820 -0.661 0.000 2.343 327 A HA 0.754 5.073 4.320 -0.002 0.000 0.316 327 A C -0.724 176.717 177.584 -0.237 0.000 1.104 327 A CA -0.532 51.194 52.037 -0.518 0.000 0.768 327 A CB 0.812 19.306 19.000 -0.844 0.000 1.213 327 A HN 0.697 nan 8.150 nan 0.000 0.456 328 E N 1.398 121.577 120.200 -0.035 0.000 2.183 328 E HA 0.604 4.953 4.350 -0.002 0.000 0.271 328 E C -1.256 175.439 176.600 0.159 0.000 0.919 328 E CA -0.370 56.091 56.400 0.101 0.000 0.781 328 E CB 2.000 31.817 29.700 0.195 0.000 1.140 328 E HN 0.616 nan 8.360 nan 0.000 0.402 329 I N 2.713 123.392 120.570 0.181 0.000 2.498 329 I HA 0.209 4.378 4.170 -0.002 0.000 0.290 329 I C -0.857 175.407 176.117 0.245 0.000 1.032 329 I CA -0.794 60.654 61.300 0.246 0.000 1.073 329 I CB 1.873 40.022 38.000 0.248 0.000 1.251 329 I HN 0.335 nan 8.210 nan 0.000 0.426 330 Q N 4.971 124.916 119.800 0.243 0.000 2.316 330 Q HA 0.370 4.709 4.340 -0.002 0.000 0.264 330 Q C -0.618 175.442 176.000 0.101 0.000 0.987 330 Q CA -0.754 55.143 55.803 0.157 0.000 0.852 330 Q CB 2.277 31.066 28.738 0.085 0.000 1.287 330 Q HN 0.318 nan 8.270 nan 0.000 0.448 331 K N 2.098 122.449 120.400 -0.081 0.000 2.349 331 K HA 0.048 4.367 4.320 -0.002 0.000 0.289 331 K C 0.016 176.348 176.600 -0.446 0.000 1.064 331 K CA 0.077 55.984 56.287 -0.632 0.000 0.947 331 K CB 0.628 32.799 32.500 -0.549 0.000 1.007 331 K HN 0.593 nan 8.250 nan 0.000 0.478 332 Q N 2.472 121.960 119.800 -0.521 0.000 2.319 332 Q HA 0.135 4.474 4.340 -0.002 0.000 0.209 332 Q C 0.562 176.396 176.000 -0.278 0.000 0.884 332 Q CA 0.536 56.164 55.803 -0.291 0.000 0.938 332 Q CB 1.000 29.628 28.738 -0.182 0.000 1.098 332 Q HN 1.018 nan 8.270 nan 0.000 0.517 333 G N 1.317 109.887 108.800 -0.383 0.000 2.746 333 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.685 333 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.685 333 G C -0.242 174.548 174.900 -0.184 0.000 1.350 333 G CA -0.055 44.897 45.100 -0.247 0.000 0.837 333 G HN 0.158 nan 8.290 nan 0.000 0.564 334 Q N -1.743 117.993 119.800 -0.107 0.000 2.481 334 Q HA -0.041 4.298 4.340 -0.002 0.000 0.258 334 Q C 1.969 177.951 176.000 -0.029 0.000 0.961 334 Q CA 3.108 58.876 55.803 -0.059 0.000 1.121 334 Q CB -1.468 27.237 28.738 -0.055 0.000 1.503 334 Q HN 2.868 nan 8.270 nan 0.000 0.544 335 G N -0.788 107.998 108.800 -0.022 0.000 2.176 335 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.252 335 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.252 335 G C -0.176 174.814 174.900 0.150 0.000 1.024 335 G CA 0.502 45.677 45.100 0.125 0.000 0.755 335 G HN 0.402 nan 8.290 nan 0.000 0.507 336 Q N -1.660 118.073 119.800 -0.112 0.000 2.342 336 Q HA 0.695 5.034 4.340 -0.002 0.000 0.267 336 Q C -0.965 174.854 176.000 -0.303 0.000 1.038 336 Q CA -0.782 54.999 55.803 -0.036 0.000 0.832 336 Q CB 1.567 30.280 28.738 -0.042 0.000 1.323 336 Q HN 0.353 nan 8.270 nan 0.000 0.448 337 W N 0.794 122.185 121.300 0.151 0.000 3.042 337 W HA 0.350 5.009 4.660 -0.002 0.000 0.337 337 W C -0.582 176.052 176.519 0.193 0.000 1.086 337 W CA -0.574 56.876 57.345 0.175 0.000 1.236 337 W CB 1.772 31.369 29.460 0.229 0.000 1.381 337 W HN 0.481 nan 8.180 nan 0.000 0.472 338 T N 0.057 114.796 114.554 0.308 0.000 2.895 338 T HA 0.824 5.173 4.350 -0.002 0.000 0.283 338 T C -1.078 173.744 174.700 0.203 0.000 1.014 338 T CA -0.634 61.568 62.100 0.169 0.000 1.037 338 T CB 1.704 70.591 68.868 0.032 0.000 1.006 338 T HN 0.452 nan 8.240 nan 0.000 0.468 339 Y N -0.545 119.743 120.300 -0.020 0.000 2.571 339 Y HA 0.767 5.316 4.550 -0.002 0.000 0.341 339 Y C -1.518 174.318 175.900 -0.107 0.000 1.076 339 Y CA -1.402 56.678 58.100 -0.033 0.000 1.029 339 Y CB 1.471 39.962 38.460 0.053 0.000 1.308 339 Y HN 0.606 nan 8.280 nan 0.000 0.461 340 Q N 3.084 122.907 119.800 0.038 0.000 2.372 340 Q HA 0.704 5.043 4.340 -0.002 0.000 0.273 340 Q C -1.443 174.627 176.000 0.116 0.000 1.078 340 Q CA -0.608 55.201 55.803 0.009 0.000 0.806 340 Q CB 3.272 32.011 28.738 0.002 0.000 1.332 340 Q HN 0.767 nan 8.270 nan 0.000 0.435 341 I N 3.022 123.654 120.570 0.104 0.000 2.433 341 I HA 0.611 4.780 4.170 -0.002 0.000 0.292 341 I C -0.997 175.105 176.117 -0.026 0.000 1.001 341 I CA -1.061 60.207 61.300 -0.053 0.000 1.119 341 I CB 0.825 38.838 38.000 0.022 0.000 1.289 341 I HN 0.674 nan 8.210 nan 0.000 0.438 342 Y N 2.652 122.877 120.300 -0.126 0.000 2.670 342 Y HA 0.483 5.032 4.550 -0.002 0.000 0.334 342 Y C -0.241 175.574 175.900 -0.142 0.000 1.185 342 Y CA -0.881 57.149 58.100 -0.116 0.000 1.053 342 Y CB 1.238 39.669 38.460 -0.047 0.000 1.298 342 Y HN 0.424 nan 8.280 nan 0.000 0.459 343 Q N -0.046 119.827 119.800 0.122 0.000 2.511 343 Q HA 0.252 4.591 4.340 -0.002 0.000 0.236 343 Q C -0.588 175.521 176.000 0.183 0.000 0.893 343 Q CA 0.223 56.049 55.803 0.038 0.000 0.947 343 Q CB 0.965 29.667 28.738 -0.059 0.000 1.110 343 Q HN 0.652 nan 8.270 nan 0.000 0.591 344 E N 1.659 121.974 120.200 0.192 0.000 2.183 344 E HA 0.304 4.653 4.350 -0.002 0.000 0.271 344 E C -2.589 174.030 176.600 0.031 0.000 0.919 344 E CA -2.283 54.191 56.400 0.122 0.000 0.781 344 E CB 1.748 31.459 29.700 0.019 0.000 1.140 344 E HN -0.062 nan 8.360 nan 0.000 0.402 345 P HA -0.079 nan 4.420 nan 0.000 0.262 345 P C -0.488 176.765 177.300 -0.078 0.000 1.182 345 P CA 0.450 63.294 63.100 -0.426 0.000 0.761 345 P CB 0.055 31.696 31.700 -0.099 0.000 0.795 346 F N 0.370 119.939 119.950 -0.635 0.000 2.748 346 F HA -0.241 4.285 4.527 -0.002 0.000 0.370 346 F C 0.593 176.205 175.800 -0.314 0.000 0.620 346 F CA 0.929 58.688 58.000 -0.401 0.000 1.233 346 F CB -2.074 36.683 39.000 -0.405 0.000 1.708 346 F HN 0.362 nan 8.300 nan 0.000 0.298 347 K N 1.418 121.762 120.400 -0.094 0.000 2.319 347 K HA 0.266 4.585 4.320 -0.002 0.000 0.237 347 K C -0.143 176.439 176.600 -0.030 0.000 1.113 347 K CA -0.255 55.979 56.287 -0.088 0.000 1.072 347 K CB -0.075 32.391 32.500 -0.057 0.000 1.734 347 K HN 0.302 nan 8.250 nan 0.000 0.429 348 N N 2.343 121.010 118.700 -0.054 0.000 2.452 348 N HA 0.019 4.758 4.740 -0.002 0.000 0.266 348 N C 0.903 176.434 175.510 0.035 0.000 1.209 348 N CA -0.183 52.891 53.050 0.040 0.000 0.929 348 N CB 0.790 39.302 38.487 0.040 0.000 1.063 348 N HN 0.264 nan 8.380 nan 0.000 0.472 349 L N 1.809 123.082 121.223 0.084 0.000 2.270 349 L HA 0.074 4.413 4.340 -0.002 0.000 0.210 349 L C 0.793 177.798 176.870 0.225 0.000 1.104 349 L CA 0.795 55.721 54.840 0.143 0.000 0.804 349 L CB -0.062 42.073 42.059 0.126 0.000 0.937 349 L HN 0.566 nan 8.230 nan 0.000 0.450 350 K N -0.072 120.447 120.400 0.197 0.000 2.569 350 K HA 0.293 4.612 4.320 -0.002 0.000 0.259 350 K C -1.082 175.553 176.600 0.059 0.000 0.932 350 K CA -0.423 55.968 56.287 0.173 0.000 0.833 350 K CB 1.825 34.500 32.500 0.292 0.000 1.340 350 K HN -0.053 nan 8.250 nan 0.000 0.429 351 T N -0.276 114.247 114.554 -0.051 0.000 2.916 351 T HA 0.943 5.292 4.350 -0.002 0.000 0.292 351 T C 0.017 174.437 174.700 -0.467 0.000 1.064 351 T CA -0.336 61.596 62.100 -0.280 0.000 1.011 351 T CB 1.989 70.777 68.868 -0.134 0.000 1.152 351 T HN 0.789 nan 8.240 nan 0.000 0.510 352 G N 0.466 108.727 108.800 -0.898 0.000 2.489 352 G HA2 0.633 4.592 3.960 -0.002 0.000 0.305 352 G HA3 0.633 4.592 3.960 -0.002 0.000 0.305 352 G C -1.935 172.679 174.900 -0.477 0.000 1.311 352 G CA -0.860 43.836 45.100 -0.672 0.000 0.813 352 G HN 1.020 nan 8.290 nan 0.000 0.480 353 K N -1.827 118.580 120.400 0.012 0.000 2.466 353 K HA 0.811 5.130 4.320 -0.002 0.000 0.260 353 K C -2.068 174.791 176.600 0.430 0.000 1.011 353 K CA -1.130 55.296 56.287 0.232 0.000 0.871 353 K CB 2.753 35.334 32.500 0.136 0.000 1.404 353 K HN 0.773 nan 8.250 nan 0.000 0.450 354 Y N 0.086 120.565 120.300 0.298 0.000 2.441 354 Y HA 0.601 5.150 4.550 -0.002 0.000 0.334 354 Y C -2.005 174.060 175.900 0.275 0.000 1.061 354 Y CA -0.397 57.850 58.100 0.244 0.000 1.032 354 Y CB 2.284 40.859 38.460 0.191 0.000 1.266 354 Y HN 0.978 nan 8.280 nan 0.000 0.441 355 A N 4.917 127.478 122.820 -0.432 0.000 2.401 355 A HA 0.937 5.256 4.320 -0.002 0.000 0.310 355 A C -0.604 176.777 177.584 -0.339 0.000 1.075 355 A CA -0.775 51.145 52.037 -0.195 0.000 0.746 355 A CB 1.219 20.174 19.000 -0.075 0.000 1.277 355 A HN 0.976 nan 8.150 nan 0.000 0.425 363 N N 1.286 119.969 118.700 -0.029 0.000 2.410 363 N HA 0.417 5.156 4.740 -0.002 0.000 0.287 363 N C -0.478 175.017 175.510 -0.025 0.000 1.044 363 N CA -0.272 52.734 53.050 -0.072 0.000 0.881 363 N CB 1.990 40.369 38.487 -0.180 0.000 1.405 363 N HN 0.331 nan 8.380 nan 0.000 0.490 364 D N 2.324 122.758 120.400 0.056 0.000 2.104 364 D HA -0.115 4.524 4.640 -0.002 0.000 0.194 364 D C 1.676 178.037 176.300 0.102 0.000 0.994 364 D CA 1.299 55.426 54.000 0.212 0.000 0.830 364 D CB 0.306 41.240 40.800 0.224 0.000 0.959 364 D HN 0.394 nan 8.370 nan 0.000 0.452 365 V N 0.500 120.416 119.914 0.004 0.000 2.453 365 V HA -0.182 3.937 4.120 -0.002 0.000 0.247 365 V C 2.334 178.324 176.094 -0.174 0.000 1.048 365 V CA 1.443 63.754 62.300 0.018 0.000 1.049 365 V CB -0.370 31.504 31.823 0.085 0.000 0.672 365 V HN 0.185 nan 8.190 nan 0.000 0.457 366 K N -0.093 120.009 120.400 -0.496 0.000 2.097 366 K HA -0.202 4.117 4.320 -0.002 0.000 0.205 366 K C 2.191 178.561 176.600 -0.383 0.000 1.050 366 K CA 1.501 57.284 56.287 -0.839 0.000 0.938 366 K CB -0.067 31.775 32.500 -1.096 0.000 0.718 366 K HN 0.502 nan 8.250 nan 0.000 0.442 367 Q N 0.282 119.922 119.800 -0.267 0.000 2.083 367 Q HA -0.134 4.205 4.340 -0.002 0.000 0.198 367 Q C 2.098 177.717 176.000 -0.634 0.000 0.969 367 Q CA 1.147 56.792 55.803 -0.263 0.000 0.838 367 Q CB -0.103 28.628 28.738 -0.011 0.000 0.900 367 Q HN 0.229 nan 8.270 nan 0.000 0.436 368 L N 0.504 121.288 121.223 -0.732 0.000 2.012 368 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 368 L C 2.130 178.831 176.870 -0.281 0.000 1.073 368 L CA 2.018 56.419 54.840 -0.732 0.000 0.748 368 L CB -0.992 40.851 42.059 -0.360 0.000 0.891 368 L HN 0.124 nan 8.230 nan 0.000 0.431 369 T N -0.521 114.028 114.554 -0.008 0.000 2.720 369 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 369 T C 1.743 176.405 174.700 -0.064 0.000 1.037 369 T CA 1.845 64.058 62.100 0.189 0.000 1.144 369 T CB -0.134 68.853 68.868 0.198 0.000 0.864 369 T HN 0.470 nan 8.240 nan 0.000 0.444 370 E N 0.463 120.507 120.200 -0.259 0.000 2.072 370 E HA -0.022 4.327 4.350 -0.002 0.000 0.191 370 E C 2.487 178.680 176.600 -0.678 0.000 0.985 370 E CA 0.940 57.113 56.400 -0.379 0.000 0.801 370 E CB -0.175 29.368 29.700 -0.261 0.000 0.750 370 E HN 0.460 nan 8.360 nan 0.000 0.452 371 A N 0.676 122.931 122.820 -0.941 0.000 1.902 371 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 371 A C 2.463 179.732 177.584 -0.526 0.000 1.181 371 A CA 1.117 52.553 52.037 -1.001 0.000 0.623 371 A CB -0.658 17.854 19.000 -0.813 0.000 0.818 371 A HN 0.122 nan 8.150 nan 0.000 0.443 372 V N -0.074 119.595 119.914 -0.408 0.000 2.287 372 V HA -0.357 3.762 4.120 -0.002 0.000 0.248 372 V C 2.679 178.661 176.094 -0.185 0.000 1.053 372 V CA 2.427 64.467 62.300 -0.434 0.000 1.027 372 V CB -0.960 30.611 31.823 -0.419 0.000 0.646 372 V HN 0.653 nan 8.190 nan 0.000 0.447 373 Q N -0.397 119.310 119.800 -0.156 0.000 2.084 373 Q HA -0.237 4.102 4.340 -0.002 0.000 0.202 373 Q C 2.437 178.478 176.000 0.068 0.000 0.978 373 Q CA 1.808 57.585 55.803 -0.043 0.000 0.844 373 Q CB -0.255 28.244 28.738 -0.399 0.000 0.898 373 Q HN 0.567 nan 8.270 nan 0.000 0.426 374 K N 0.863 121.203 120.400 -0.099 0.000 2.057 374 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 374 K C 1.907 178.434 176.600 -0.123 0.000 1.049 374 K CA 1.219 57.470 56.287 -0.059 0.000 0.931 374 K CB -0.077 32.356 32.500 -0.112 0.000 0.714 374 K HN 0.173 nan 8.250 nan 0.000 0.440 375 I N 0.787 121.234 120.570 -0.205 0.000 2.252 375 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 375 I C 2.144 178.236 176.117 -0.041 0.000 1.102 375 I CA 1.239 62.388 61.300 -0.251 0.000 1.385 375 I CB -0.312 37.512 38.000 -0.294 0.000 1.064 375 I HN 0.198 nan 8.210 nan 0.000 0.414 376 T N -0.038 114.586 114.554 0.118 0.000 2.720 376 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 376 T C 1.919 176.523 174.700 -0.159 0.000 1.037 376 T CA 2.059 64.147 62.100 -0.019 0.000 1.144 376 T CB -0.350 68.419 68.868 -0.165 0.000 0.864 376 T HN 0.363 nan 8.240 nan 0.000 0.444 377 T N 1.998 116.568 114.554 0.027 0.000 2.737 377 T HA -0.074 4.275 4.350 -0.002 0.000 0.265 377 T C 1.975 176.672 174.700 -0.004 0.000 1.038 377 T CA 1.155 63.336 62.100 0.134 0.000 1.144 377 T CB -0.243 68.830 68.868 0.342 0.000 0.866 377 T HN 0.554 nan 8.240 nan 0.000 0.434 378 E N 0.954 121.062 120.200 -0.154 0.000 2.110 378 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 378 E C 2.445 178.899 176.600 -0.242 0.000 0.988 378 E CA 1.115 57.300 56.400 -0.358 0.000 0.804 378 E CB -0.203 28.992 29.700 -0.842 0.000 0.745 378 E HN 0.334 nan 8.360 nan 0.000 0.458 379 S N 0.746 116.339 115.700 -0.179 0.000 2.368 379 S HA -0.146 4.323 4.470 -0.002 0.000 0.225 379 S C 2.005 176.493 174.600 -0.187 0.000 1.030 379 S CA 0.831 58.996 58.200 -0.058 0.000 0.999 379 S CB -0.178 63.047 63.200 0.041 0.000 0.844 379 S HN 0.180 nan 8.310 nan 0.000 0.459 380 I N 0.873 121.249 120.570 -0.323 0.000 2.286 380 I HA -0.117 4.052 4.170 -0.002 0.000 0.248 380 I C 2.272 178.162 176.117 -0.378 0.000 1.115 380 I CA 0.859 61.853 61.300 -0.510 0.000 1.392 380 I CB -0.293 37.256 38.000 -0.751 0.000 1.065 380 I HN 0.203 nan 8.210 nan 0.000 0.418 381 V N 0.938 120.687 119.914 -0.274 0.000 2.358 381 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 381 V C 2.207 178.229 176.094 -0.119 0.000 1.047 381 V CA 1.870 64.079 62.300 -0.153 0.000 1.035 381 V CB -0.276 31.590 31.823 0.071 0.000 0.658 381 V HN 0.322 nan 8.190 nan 0.000 0.452 382 I N -1.852 118.514 120.570 -0.341 0.000 2.333 382 I HA -0.138 4.031 4.170 -0.002 0.000 0.246 382 I C 2.072 177.678 176.117 -0.851 0.000 1.106 382 I CA 1.414 62.307 61.300 -0.679 0.000 1.411 382 I CB -0.161 37.053 38.000 -1.310 0.000 1.082 382 I HN 0.385 nan 8.210 nan 0.000 0.420 383 W N -0.133 120.827 121.300 -0.566 0.000 2.865 383 W HA 0.371 5.030 4.660 -0.002 0.000 0.300 383 W C 1.447 177.275 176.519 -1.152 0.000 1.096 383 W CA 0.679 57.472 57.345 -0.921 0.000 1.524 383 W CB -0.230 28.666 29.460 -0.941 0.000 0.991 383 W HN 0.275 nan 8.180 nan 0.000 0.571 384 G N 2.113 110.437 108.800 -0.792 0.000 2.147 384 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.244 384 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.244 384 G C 0.048 174.932 174.900 -0.026 0.000 1.005 384 G CA 0.895 45.801 45.100 -0.323 0.000 0.713 384 G HN 0.249 nan 8.290 nan 0.000 0.515 385 K N -0.558 119.766 120.400 -0.128 0.000 2.512 385 K HA 0.654 4.973 4.320 -0.002 0.000 0.263 385 K C -0.818 175.713 176.600 -0.114 0.000 0.966 385 K CA -0.528 55.760 56.287 0.002 0.000 0.851 385 K CB 1.438 33.985 32.500 0.079 0.000 1.395 385 K HN 0.028 nan 8.250 nan 0.000 0.440 386 T N 3.528 118.043 114.554 -0.065 0.000 2.824 386 T HA 0.438 4.787 4.350 -0.002 0.000 0.280 386 T C -2.654 171.972 174.700 -0.123 0.000 0.995 386 T CA -1.431 60.593 62.100 -0.126 0.000 1.009 386 T CB 1.597 70.414 68.868 -0.085 0.000 0.955 386 T HN 0.385 nan 8.240 nan 0.000 0.452 387 P HA 0.347 nan 4.420 nan 0.000 0.278 387 P C -0.766 176.335 177.300 -0.332 0.000 1.238 387 P CA -0.759 62.097 63.100 -0.406 0.000 0.794 387 P CB 0.558 31.797 31.700 -0.769 0.000 0.955 388 K N 2.878 123.102 120.400 -0.293 0.000 2.312 388 K HA 0.313 4.632 4.320 -0.002 0.000 0.287 388 K C -1.178 175.260 176.600 -0.270 0.000 1.062 388 K CA 0.065 56.248 56.287 -0.174 0.000 0.934 388 K CB -0.341 32.081 32.500 -0.129 0.000 1.027 388 K HN 0.171 nan 8.250 nan 0.000 0.478 389 F N 3.316 123.196 119.950 -0.116 0.000 2.394 389 F HA 0.336 4.862 4.527 -0.001 0.000 0.340 389 F C 0.401 176.095 175.800 -0.178 0.000 1.105 389 F CA -0.395 57.523 58.000 -0.138 0.000 1.124 389 F CB 1.483 40.405 39.000 -0.130 0.000 1.145 389 F HN 0.324 nan 8.300 nan 0.000 0.505 390 K N 4.646 125.048 120.400 0.003 0.000 2.292 390 K HA 0.469 4.788 4.320 -0.002 0.000 0.270 390 K C -1.120 175.452 176.600 -0.046 0.000 1.062 390 K CA -0.212 56.053 56.287 -0.037 0.000 0.916 390 K CB 0.811 33.325 32.500 0.023 0.000 1.166 390 K HN 0.489 nan 8.250 nan 0.000 0.458 391 L N 5.419 126.525 121.223 -0.195 0.000 2.272 391 L HA 0.348 4.687 4.340 -0.002 0.000 0.289 391 L C -1.842 175.009 176.870 -0.032 0.000 1.032 391 L CA -2.162 52.541 54.840 -0.228 0.000 0.810 391 L CB 1.378 43.046 42.059 -0.651 0.000 1.205 391 L HN 0.396 nan 8.230 nan 0.000 0.422 392 P HA 0.178 nan 4.420 nan 0.000 0.231 392 P C -0.499 176.897 177.300 0.160 0.000 1.756 392 P CA 0.541 63.720 63.100 0.132 0.000 0.990 392 P CB 0.312 32.117 31.700 0.175 0.000 1.973 393 I N -1.115 119.561 120.570 0.176 0.000 2.984 393 I HA 0.213 4.382 4.170 -0.002 0.000 0.303 393 I C -1.082 175.134 176.117 0.166 0.000 1.381 393 I CA -1.191 60.224 61.300 0.192 0.000 0.988 393 I CB 3.011 41.152 38.000 0.235 0.000 1.307 393 I HN -0.152 nan 8.210 nan 0.000 0.460 394 Q N 4.072 123.928 119.800 0.093 0.000 2.296 394 Q HA 0.062 4.401 4.340 -0.002 0.000 0.262 394 Q C 0.772 176.639 176.000 -0.221 0.000 0.981 394 Q CA -0.020 55.776 55.803 -0.012 0.000 0.905 394 Q CB 1.547 30.308 28.738 0.038 0.000 1.186 394 Q HN 0.601 nan 8.270 nan 0.000 0.399 395 K N 3.933 123.998 120.400 -0.558 0.000 2.077 395 K HA -0.281 4.038 4.320 -0.002 0.000 0.213 395 K C 0.940 177.264 176.600 -0.461 0.000 1.051 395 K CA 2.593 58.179 56.287 -1.169 0.000 0.929 395 K CB 0.136 32.180 32.500 -0.760 0.000 0.715 395 K HN 0.661 nan 8.250 nan 0.000 0.451 396 E N -0.228 119.888 120.200 -0.141 0.000 2.107 396 E HA -0.068 4.280 4.350 -0.002 0.000 0.191 396 E C 2.005 178.653 176.600 0.080 0.000 0.982 396 E CA 1.717 58.151 56.400 0.057 0.000 0.809 396 E CB -0.324 29.447 29.700 0.119 0.000 0.756 396 E HN 0.420 nan 8.360 nan 0.000 0.459 397 T N 0.660 115.282 114.554 0.113 0.000 2.674 397 T HA -0.192 4.157 4.350 -0.002 0.000 0.265 397 T C 1.338 176.199 174.700 0.269 0.000 1.039 397 T CA 1.187 63.447 62.100 0.267 0.000 1.150 397 T CB -0.478 68.540 68.868 0.251 0.000 0.864 397 T HN 0.401 nan 8.240 nan 0.000 0.427 398 W N 2.289 123.573 121.300 -0.027 0.000 2.335 398 W HA -0.156 4.504 4.660 -0.001 0.000 0.311 398 W C 1.934 178.395 176.519 -0.096 0.000 1.213 398 W CA 1.327 58.631 57.345 -0.068 0.000 1.274 398 W CB -0.138 29.219 29.460 -0.171 0.000 1.148 398 W HN 0.242 nan 8.180 nan 0.000 0.498 399 E N -0.221 119.870 120.200 -0.182 0.000 2.058 399 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 399 E C 2.142 178.225 176.600 -0.862 0.000 0.997 399 E CA 2.694 58.763 56.400 -0.552 0.000 0.801 399 E CB -1.023 28.226 29.700 -0.751 0.000 0.746 399 E HN 0.429 nan 8.360 nan 0.000 0.450 400 T N -2.592 111.554 114.554 -0.680 0.000 2.857 400 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 400 T C 1.826 176.048 174.700 -0.797 0.000 1.048 400 T CA 0.899 62.577 62.100 -0.703 0.000 1.139 400 T CB -0.565 67.910 68.868 -0.655 0.000 0.874 400 T HN 0.212 nan 8.240 nan 0.000 0.455 401 W N 0.689 121.834 121.300 -0.259 0.000 2.704 401 W HA 0.309 4.968 4.660 -0.002 0.000 0.266 401 W C 2.352 178.632 176.519 -0.398 0.000 1.266 401 W CA -0.847 56.348 57.345 -0.250 0.000 1.377 401 W CB -0.166 29.264 29.460 -0.051 0.000 1.082 401 W HN 0.319 nan 8.180 nan 0.000 0.608 402 W N 1.434 122.354 121.300 -0.635 0.000 2.342 402 W HA -0.206 4.453 4.660 -0.001 0.000 0.297 402 W C 1.576 177.840 176.519 -0.426 0.000 1.213 402 W CA 2.214 59.064 57.345 -0.825 0.000 1.251 402 W CB -1.941 26.479 29.460 -1.732 0.000 1.136 402 W HN -0.031 nan 8.180 nan 0.000 0.526 403 T N -1.266 112.503 114.554 -1.308 0.000 3.113 403 T HA -0.099 4.250 4.350 -0.002 0.000 0.263 403 T C 1.374 175.754 174.700 -0.534 0.000 1.143 403 T CA 1.374 62.798 62.100 -1.127 0.000 1.090 403 T CB -0.357 67.706 68.868 -1.342 0.000 0.922 403 T HN 0.040 nan 8.240 nan 0.000 0.521 404 E N 0.473 120.332 120.200 -0.568 0.000 2.333 404 E HA -0.034 4.315 4.350 -0.002 0.000 0.198 404 E C 0.467 176.625 176.600 -0.737 0.000 1.007 404 E CA 1.023 57.024 56.400 -0.666 0.000 0.845 404 E CB -0.184 28.973 29.700 -0.904 0.000 0.766 404 E HN 0.857 nan 8.360 nan 0.000 0.507 405 Y N -3.199 117.083 120.300 -0.030 0.000 2.435 405 Y HA 0.185 4.734 4.550 -0.001 0.000 0.270 405 Y C 0.278 176.193 175.900 0.026 0.000 1.093 405 Y CA -0.941 57.154 58.100 -0.008 0.000 1.226 405 Y CB -0.312 38.144 38.460 -0.007 0.000 1.289 405 Y HN -0.005 nan 8.280 nan 0.000 0.529 406 W N 4.669 125.951 121.300 -0.029 0.000 2.347 406 W HA -0.011 4.648 4.660 -0.002 0.000 0.333 406 W C 0.307 176.777 176.519 -0.082 0.000 1.383 406 W CA 1.023 58.365 57.345 -0.005 0.000 1.283 406 W CB 0.905 30.396 29.460 0.051 0.000 1.253 406 W HN 0.308 nan 8.180 nan 0.000 0.563 407 Q N 3.622 123.154 119.800 -0.447 0.000 2.353 407 Q HA 0.118 4.457 4.340 -0.002 0.000 0.240 407 Q C 0.849 176.550 176.000 -0.498 0.000 0.868 407 Q CA 0.098 55.677 55.803 -0.374 0.000 0.944 407 Q CB 0.623 29.143 28.738 -0.364 0.000 1.104 407 Q HN 0.468 nan 8.270 nan 0.000 0.531 408 A N 1.447 123.704 122.820 -0.939 0.000 2.346 408 A HA 0.244 4.563 4.320 -0.002 0.000 0.252 408 A C 1.155 178.459 177.584 -0.468 0.000 1.089 408 A CA 0.371 51.815 52.037 -0.988 0.000 0.797 408 A CB 0.291 18.097 19.000 -1.991 0.000 1.047 408 A HN 0.261 nan 8.150 nan 0.000 0.494 409 T N -2.294 111.948 114.554 -0.520 0.000 3.069 409 T HA 0.203 4.552 4.350 -0.002 0.000 0.252 409 T C 0.365 175.126 174.700 0.102 0.000 1.053 409 T CA -0.194 61.844 62.100 -0.102 0.000 0.964 409 T CB -0.329 68.513 68.868 -0.042 0.000 1.005 409 T HN 0.687 nan 8.240 nan 0.000 0.532 410 W N 0.702 122.232 121.300 0.383 0.000 2.703 410 W HA 0.784 5.443 4.660 -0.001 0.000 0.359 410 W C -1.114 175.711 176.519 0.510 0.000 1.168 410 W CA -1.812 55.760 57.345 0.378 0.000 1.177 410 W CB 0.696 30.366 29.460 0.350 0.000 1.434 410 W HN -0.123 nan 8.180 nan 0.000 0.618 411 I N 2.614 123.617 120.570 0.722 0.000 2.534 411 I HA 0.193 4.362 4.170 -0.002 0.000 0.286 411 I C -2.195 174.004 176.117 0.137 0.000 1.094 411 I CA -2.264 59.250 61.300 0.356 0.000 1.055 411 I CB 2.064 40.005 38.000 -0.099 0.000 1.225 411 I HN -0.066 nan 8.210 nan 0.000 0.435 412 P HA 0.149 nan 4.420 nan 0.000 0.272 412 P C -0.564 176.556 177.300 -0.299 0.000 1.230 412 P CA -0.201 62.934 63.100 0.057 0.000 0.788 412 P CB 0.797 32.711 31.700 0.356 0.000 0.949 413 E N 0.509 120.591 120.200 -0.197 0.000 2.373 413 E HA 0.199 4.548 4.350 -0.002 0.000 0.267 413 E C -0.655 175.837 176.600 -0.180 0.000 1.032 413 E CA 0.213 56.415 56.400 -0.330 0.000 0.889 413 E CB 0.319 29.925 29.700 -0.157 0.000 0.984 413 E HN 0.440 nan 8.360 nan 0.000 0.425 414 W N 1.202 122.396 121.300 -0.176 0.000 3.083 414 W HA 0.446 5.105 4.660 -0.002 0.000 0.333 414 W C -0.814 175.432 176.519 -0.455 0.000 1.217 414 W CA -1.016 56.119 57.345 -0.349 0.000 1.170 414 W CB 0.254 29.339 29.460 -0.625 0.000 1.437 414 W HN 0.470 nan 8.180 nan 0.000 0.557 415 E N 0.376 120.428 120.200 -0.245 0.000 2.431 415 E HA 0.770 5.119 4.350 -0.002 0.000 0.268 415 E C -1.780 174.389 176.600 -0.718 0.000 0.953 415 E CA -1.101 55.089 56.400 -0.351 0.000 0.810 415 E CB 2.426 32.093 29.700 -0.056 0.000 1.369 415 E HN 0.313 nan 8.360 nan 0.000 0.440 416 F N 0.394 120.352 119.950 0.015 0.000 2.507 416 F HA 0.484 5.010 4.527 -0.001 0.000 0.325 416 F C -0.136 175.676 175.800 0.020 0.000 1.116 416 F CA -0.833 57.151 58.000 -0.027 0.000 0.930 416 F CB 2.238 41.218 39.000 -0.033 0.000 1.146 416 F HN 0.434 nan 8.300 nan 0.000 0.447 417 V N -0.119 119.889 119.914 0.156 0.000 3.040 417 V HA 0.577 4.696 4.120 -0.002 0.000 0.312 417 V C -1.111 175.055 176.094 0.120 0.000 1.115 417 V CA -0.881 61.494 62.300 0.125 0.000 0.998 417 V CB 2.130 34.011 31.823 0.098 0.000 1.042 417 V HN 0.776 nan 8.190 nan 0.000 0.433 418 N N 1.493 120.255 118.700 0.104 0.000 2.426 418 N HA 0.319 5.058 4.740 -0.002 0.000 0.257 418 N C -0.283 175.274 175.510 0.078 0.000 1.002 418 N CA -0.254 52.848 53.050 0.086 0.000 0.942 418 N CB 1.527 40.058 38.487 0.073 0.000 1.112 418 N HN 0.915 nan 8.380 nan 0.000 0.499 419 T N 4.301 118.897 114.554 0.070 0.000 2.867 419 T HA 0.107 4.456 4.350 -0.002 0.000 0.297 419 T C -2.239 172.479 174.700 0.031 0.000 0.989 419 T CA -0.447 61.690 62.100 0.061 0.000 1.159 419 T CB 0.412 69.309 68.868 0.049 0.000 0.928 419 T HN 0.343 nan 8.240 nan 0.000 0.538 420 P HA 0.123 nan 4.420 nan 0.000 0.265 420 P C -1.632 175.611 177.300 -0.096 0.000 1.222 420 P CA -1.349 61.753 63.100 0.003 0.000 0.767 420 P CB 0.322 32.063 31.700 0.067 0.000 0.801 421 P HA -0.139 nan 4.420 nan 0.000 0.219 421 P C 1.253 178.340 177.300 -0.355 0.000 1.146 421 P CA 1.262 64.252 63.100 -0.184 0.000 0.808 421 P CB 0.195 31.812 31.700 -0.139 0.000 0.779 422 L N -0.769 120.152 121.223 -0.503 0.000 2.044 422 L HA -0.103 4.236 4.340 -0.002 0.000 0.205 422 L C 2.725 178.727 176.870 -1.446 0.000 1.075 422 L CA 1.132 55.321 54.840 -1.085 0.000 0.747 422 L CB -1.188 40.162 42.059 -1.181 0.000 0.903 422 L HN -0.175 nan 8.230 nan 0.000 0.435 423 V N 0.575 120.003 119.914 -0.809 0.000 2.317 423 V HA -0.387 3.732 4.120 -0.002 0.000 0.251 423 V C 2.611 178.541 176.094 -0.274 0.000 1.065 423 V CA 2.281 64.346 62.300 -0.393 0.000 1.049 423 V CB -0.729 31.092 31.823 -0.004 0.000 0.651 423 V HN 0.503 nan 8.190 nan 0.000 0.450 424 K N -0.215 120.041 120.400 -0.240 0.000 2.063 424 K HA -0.244 4.075 4.320 -0.002 0.000 0.208 424 K C 2.142 178.624 176.600 -0.197 0.000 1.048 424 K CA 1.967 58.168 56.287 -0.142 0.000 0.928 424 K CB -0.266 32.147 32.500 -0.146 0.000 0.713 424 K HN 0.377 nan 8.250 nan 0.000 0.442 425 L N 0.398 121.378 121.223 -0.406 0.000 2.093 425 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 425 L C 1.730 178.442 176.870 -0.263 0.000 1.085 425 L CA 1.476 56.092 54.840 -0.373 0.000 0.755 425 L CB -0.543 41.196 42.059 -0.535 0.000 0.904 425 L HN 0.334 nan 8.230 nan 0.000 0.435 426 W N -1.289 119.795 121.300 -0.360 0.000 2.595 426 W HA -0.050 4.609 4.660 -0.002 0.000 0.257 426 W C 1.162 177.360 176.519 -0.535 0.000 1.267 426 W CA 0.306 57.331 57.345 -0.533 0.000 1.300 426 W CB -0.742 28.123 29.460 -0.991 0.000 1.120 426 W HN 0.236 nan 8.180 nan 0.000 0.618 427 Y N 0.269 120.570 120.300 0.003 0.000 2.658 427 Y HA 0.211 4.760 4.550 -0.002 0.000 0.276 427 Y C 1.408 177.308 175.900 0.001 0.000 1.167 427 Y CA -0.569 57.540 58.100 0.015 0.000 1.230 427 Y CB -0.737 37.726 38.460 0.005 0.000 1.144 427 Y HN -0.128 nan 8.280 nan 0.000 0.529 428 Q N 0.069 119.922 119.800 0.088 0.000 2.841 428 Q HA 0.087 4.426 4.340 -0.002 0.000 0.198 428 Q C -0.297 175.738 176.000 0.059 0.000 1.135 428 Q CA 0.173 56.003 55.803 0.046 0.000 1.167 428 Q CB 0.553 29.293 28.738 0.004 0.000 1.288 428 Q HN 0.160 nan 8.270 nan 0.000 0.670 429 L N 0.000 121.242 121.223 0.032 0.000 2.949 429 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 429 L CA 0.000 54.859 54.840 0.032 0.000 0.813 429 L CB 0.000 42.074 42.059 0.025 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502