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 3a09_1_A DATA FIRST_RESID 1 DATA SEQUENCE REATWVTEKP LTLKIHMHFR DKWVWDENWP VAREVARLTN VKLVGVANRA DATA SEQUENCE ATNSQEQFNL MMASGQLPDI VGGDNLKDKF IRYGMEGAFI PLNKLIDQNA DATA SEQUENCE PNLKAFFKTH PEVQRAITAP DGNIYYLPYV PDGLVSRGYF IRQDWLDKLH DATA SEQUENCE LKTPQTVDEL YTVLKAFKEK DPNGNGKADE IPFINRDPEE VFRLVNFWGA DATA SEQUENCE RSTGSNTWMD FYVENGKIKH PFAEVAFKDG IKHVAQWYKE GLIDPEIFTR DATA SEQUENCE KARSREQTFG NNIGGMTHDW FASTALFNDA LSKNIPGFKL VPMAPPINSK DATA SEQUENCE GQRWEEDARQ IPRPDGWAIT ATNKNPVETI KLFDFYFGPK GRELSNFGVP DATA SEQUENCE GLTYDIKNGK PVYKDTVLKA AQPVNNQMYD IGAQIPIGFW QDYEYERQWT DATA SEQUENCE NDVALQGIDM YIKNKYVLPQ FTGVNLTVEE REIYDKYWPD VKTYMFEMGQ DATA SEQUENCE SWVMGTKDPE KTWNDYQQQL KNRGFYQVMI VMQKAYDRQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 175.564 176.300 -1.227 0.000 0.893 1 R CA 0.000 55.100 56.100 -1.667 0.000 0.921 1 R CB 0.000 29.785 30.300 -0.859 0.000 0.687 2 E N 1.383 120.633 120.200 -1.585 0.000 2.312 2 E HA 0.383 4.728 4.350 -0.009 0.000 0.267 2 E C -0.032 176.326 176.600 -0.403 0.000 0.894 2 E CA -0.169 55.814 56.400 -0.694 0.000 0.773 2 E CB 1.985 31.455 29.700 -0.384 0.000 1.241 2 E HN 0.723 nan 8.360 nan 0.000 0.432 3 A N 1.045 123.766 122.820 -0.165 0.000 2.070 3 A HA -0.133 4.182 4.320 -0.009 0.000 0.220 3 A C 1.635 179.249 177.584 0.049 0.000 1.159 3 A CA 2.055 54.065 52.037 -0.046 0.000 0.656 3 A CB -0.579 18.411 19.000 -0.017 0.000 0.800 3 A HN 0.580 nan 8.150 nan 0.000 0.453 4 T N -5.198 109.404 114.554 0.080 0.000 3.107 4 T HA 0.062 4.407 4.350 -0.009 0.000 0.249 4 T C 0.151 174.988 174.700 0.228 0.000 1.096 4 T CA -0.498 61.706 62.100 0.173 0.000 1.012 4 T CB -0.336 68.657 68.868 0.207 0.000 0.977 4 T HN 0.342 nan 8.240 nan 0.000 0.527 5 W N 2.944 124.231 121.300 -0.022 0.000 2.257 5 W HA 0.317 4.971 4.660 -0.011 0.000 0.337 5 W C 1.387 177.894 176.519 -0.019 0.000 1.321 5 W CA -1.390 55.931 57.345 -0.039 0.000 1.267 5 W CB 0.334 29.780 29.460 -0.024 0.000 1.187 5 W HN 0.112 nan 8.180 nan 0.000 0.565 6 V N 0.660 120.640 119.914 0.111 0.000 3.621 6 V HA 0.258 4.373 4.120 -0.009 0.000 0.285 6 V C 0.210 176.318 176.094 0.023 0.000 1.346 6 V CA 0.444 62.783 62.300 0.065 0.000 1.104 6 V CB -0.076 31.762 31.823 0.025 0.000 0.913 6 V HN 0.505 nan 8.190 nan 0.000 0.432 7 T N -0.626 113.925 114.554 -0.006 0.000 2.932 7 T HA 0.393 4.738 4.350 -0.009 0.000 0.318 7 T C 0.170 174.853 174.700 -0.029 0.000 1.265 7 T CA 0.335 62.412 62.100 -0.039 0.000 1.036 7 T CB 2.294 71.097 68.868 -0.108 0.000 1.209 7 T HN 0.296 nan 8.240 nan 0.000 0.484 8 E N 3.003 123.230 120.200 0.046 0.000 2.086 8 E HA 0.150 4.495 4.350 -0.009 0.000 0.190 8 E C 0.643 177.226 176.600 -0.029 0.000 0.975 8 E CA 1.014 57.504 56.400 0.151 0.000 0.813 8 E CB 0.154 29.947 29.700 0.155 0.000 0.768 8 E HN 0.539 nan 8.360 nan 0.000 0.457 9 K N 1.294 121.651 120.400 -0.072 0.000 2.297 9 K HA 0.200 4.515 4.320 -0.009 0.000 0.286 9 K C -2.413 174.065 176.600 -0.204 0.000 1.053 9 K CA -2.231 53.991 56.287 -0.108 0.000 0.940 9 K CB 0.692 33.155 32.500 -0.061 0.000 1.019 9 K HN -0.076 nan 8.250 nan 0.000 0.475 10 P HA -0.045 nan 4.420 nan 0.000 0.266 10 P C -1.187 176.005 177.300 -0.179 0.000 1.195 10 P CA -0.263 62.673 63.100 -0.273 0.000 0.768 10 P CB 0.469 32.040 31.700 -0.214 0.000 0.838 11 L N 3.146 124.262 121.223 -0.179 0.000 2.386 11 L HA 0.557 4.891 4.340 -0.009 0.000 0.271 11 L C -0.680 176.129 176.870 -0.101 0.000 0.993 11 L CA 0.055 54.819 54.840 -0.126 0.000 0.819 11 L CB 1.959 43.941 42.059 -0.130 0.000 1.294 11 L HN 0.220 nan 8.230 nan 0.000 0.414 12 T N 5.783 120.293 114.554 -0.074 0.000 2.797 12 T HA 0.694 5.039 4.350 -0.009 0.000 0.279 12 T C -0.501 174.164 174.700 -0.057 0.000 0.991 12 T CA -0.301 61.767 62.100 -0.052 0.000 0.979 12 T CB 0.934 69.784 68.868 -0.031 0.000 0.943 12 T HN 0.450 nan 8.240 nan 0.000 0.444 13 L N 2.407 123.592 121.223 -0.064 0.000 2.341 13 L HA 0.593 4.928 4.340 -0.009 0.000 0.267 13 L C 0.017 176.847 176.870 -0.068 0.000 1.009 13 L CA -1.191 53.602 54.840 -0.078 0.000 0.819 13 L CB 1.996 43.983 42.059 -0.120 0.000 1.323 13 L HN 0.353 nan 8.230 nan 0.000 0.425 14 K N 2.228 122.596 120.400 -0.053 0.000 2.183 14 K HA 0.570 4.884 4.320 -0.009 0.000 0.274 14 K C -1.012 175.563 176.600 -0.041 0.000 1.009 14 K CA -0.352 55.915 56.287 -0.032 0.000 0.888 14 K CB 2.220 34.718 32.500 -0.003 0.000 1.078 14 K HN 0.423 nan 8.250 nan 0.000 0.459 15 I N 2.203 122.739 120.570 -0.058 0.000 2.465 15 I HA 0.189 4.354 4.170 -0.009 0.000 0.291 15 I C -1.072 175.108 176.117 0.105 0.000 1.014 15 I CA -0.851 60.430 61.300 -0.032 0.000 1.093 15 I CB 1.135 38.980 38.000 -0.258 0.000 1.267 15 I HN 0.694 nan 8.210 nan 0.000 0.431 16 H N 8.290 127.427 119.070 0.112 0.000 2.640 16 H HA 0.500 5.050 4.556 -0.010 0.000 0.297 16 H C -0.927 174.566 175.328 0.275 0.000 1.073 16 H CA -0.412 55.740 56.048 0.173 0.000 1.305 16 H CB 0.885 30.724 29.762 0.129 0.000 1.404 16 H HN 0.646 nan 8.280 nan 0.000 0.459 17 M N 6.567 126.257 119.600 0.151 0.000 2.098 17 M HA 0.194 4.668 4.480 -0.009 0.000 0.265 17 M C -2.166 174.351 176.300 0.362 0.000 0.940 17 M CA -0.588 54.928 55.300 0.360 0.000 1.007 17 M CB 0.616 33.485 32.600 0.449 0.000 1.823 17 M HN 0.672 nan 8.290 nan 0.000 0.453 18 H N 6.041 125.271 119.070 0.267 0.000 2.476 18 H HA 0.642 5.192 4.556 -0.010 0.000 0.328 18 H C -2.000 173.589 175.328 0.436 0.000 1.073 18 H CA -0.093 56.116 56.048 0.268 0.000 1.229 18 H CB 0.908 30.756 29.762 0.143 0.000 1.432 18 H HN 0.749 nan 8.280 nan 0.000 0.477 19 F N 1.077 121.116 119.950 0.148 0.000 2.631 19 F HA 0.461 4.985 4.527 -0.005 0.000 0.308 19 F C 0.427 176.332 175.800 0.174 0.000 1.097 19 F CA -1.262 56.874 58.000 0.226 0.000 0.952 19 F CB 1.214 40.339 39.000 0.208 0.000 1.307 19 F HN 0.537 nan 8.300 nan 0.000 0.450 20 R N 0.928 121.595 120.500 0.278 0.000 3.758 20 R HA -0.215 4.119 4.340 -0.009 0.000 0.299 20 R C -0.626 175.604 176.300 -0.117 0.000 1.182 20 R CA 0.995 57.155 56.100 0.100 0.000 0.809 20 R CB -1.950 28.469 30.300 0.197 0.000 1.249 20 R HN 0.940 nan 8.270 nan 0.000 0.497 21 D N -1.491 118.918 120.400 0.015 0.000 3.059 21 D HA -0.228 4.407 4.640 -0.009 0.000 0.222 21 D C 0.685 176.871 176.300 -0.191 0.000 1.185 21 D CA 2.180 56.187 54.000 0.012 0.000 0.904 21 D CB -0.495 40.283 40.800 -0.036 0.000 1.122 21 D HN 0.670 nan 8.370 nan 0.000 0.410 22 K N -2.153 117.916 120.400 -0.553 0.000 2.598 22 K HA 0.101 4.416 4.320 -0.009 0.000 0.214 22 K C 0.237 176.226 176.600 -1.018 0.000 1.575 22 K CA -0.003 55.723 56.287 -0.935 0.000 1.042 22 K CB 1.430 32.913 32.500 -1.695 0.000 1.338 22 K HN -0.007 nan 8.250 nan 0.000 0.590 23 W N 1.773 122.616 121.300 -0.761 0.000 2.950 23 W HA 0.490 5.144 4.660 -0.010 0.000 0.340 23 W C -0.366 175.653 176.519 -0.834 0.000 1.139 23 W CA -1.132 55.700 57.345 -0.856 0.000 1.188 23 W CB 1.321 30.035 29.460 -1.243 0.000 1.426 23 W HN -0.300 nan 8.180 nan 0.000 0.531 24 V N -0.956 118.873 119.914 -0.142 0.000 3.074 24 V HA 0.562 4.677 4.120 -0.009 0.000 0.314 24 V C -0.333 175.863 176.094 0.170 0.000 1.117 24 V CA -1.376 60.955 62.300 0.052 0.000 1.014 24 V CB 2.642 34.432 31.823 -0.054 0.000 1.057 24 V HN 0.676 nan 8.190 nan 0.000 0.438 25 W N 2.769 124.118 121.300 0.082 0.000 2.343 25 W HA 0.218 4.875 4.660 -0.005 0.000 0.337 25 W C -0.871 175.296 176.519 -0.587 0.000 1.320 25 W CA 0.807 58.055 57.345 -0.162 0.000 1.290 25 W CB 0.811 30.314 29.460 0.071 0.000 1.206 25 W HN 0.932 nan 8.180 nan 0.000 0.565 26 D N 5.014 124.262 120.400 -1.921 0.000 2.471 26 D HA 0.029 4.664 4.640 -0.009 0.000 0.245 26 D C 1.215 176.910 176.300 -1.008 0.000 1.116 26 D CA -0.254 52.942 54.000 -1.340 0.000 0.853 26 D CB 1.047 40.874 40.800 -1.623 0.000 1.123 26 D HN 0.601 nan 8.370 nan 0.000 0.540 27 E N 2.375 122.373 120.200 -0.338 0.000 2.333 27 E HA -0.182 4.163 4.350 -0.009 0.000 0.198 27 E C 0.177 176.746 176.600 -0.052 0.000 1.007 27 E CA 0.904 57.295 56.400 -0.014 0.000 0.845 27 E CB -0.216 29.576 29.700 0.155 0.000 0.766 27 E HN 0.418 nan 8.360 nan 0.000 0.507 28 N N -0.241 118.373 118.700 -0.144 0.000 2.412 28 N HA -0.011 4.724 4.740 -0.009 0.000 0.184 28 N C -0.489 175.034 175.510 0.020 0.000 1.101 28 N CA -0.337 52.681 53.050 -0.054 0.000 0.881 28 N CB 0.077 38.522 38.487 -0.069 0.000 0.969 28 N HN 0.133 nan 8.380 nan 0.000 0.459 29 W N 2.027 123.230 121.300 -0.160 0.000 2.314 29 W HA 0.024 4.678 4.660 -0.011 0.000 0.339 29 W C -1.584 174.869 176.519 -0.111 0.000 1.293 29 W CA -1.765 55.475 57.345 -0.175 0.000 1.288 29 W CB -0.171 29.103 29.460 -0.310 0.000 1.186 29 W HN 0.092 nan 8.180 nan 0.000 0.566 30 P HA -0.229 nan 4.420 nan 0.000 0.216 30 P C 1.638 178.975 177.300 0.061 0.000 1.153 30 P CA 1.804 64.944 63.100 0.067 0.000 0.858 30 P CB 0.230 31.947 31.700 0.027 0.000 0.789 31 V N -0.288 119.633 119.914 0.011 0.000 2.453 31 V HA -0.204 3.911 4.120 -0.009 0.000 0.247 31 V C 2.431 178.600 176.094 0.126 0.000 1.048 31 V CA 2.042 64.358 62.300 0.027 0.000 1.049 31 V CB -1.666 30.095 31.823 -0.104 0.000 0.672 31 V HN 0.098 nan 8.190 nan 0.000 0.457 32 A N 0.119 123.030 122.820 0.151 0.000 1.902 32 A HA -0.242 4.073 4.320 -0.009 0.000 0.217 32 A C 2.374 180.100 177.584 0.237 0.000 1.181 32 A CA 1.904 54.102 52.037 0.268 0.000 0.623 32 A CB -0.500 18.606 19.000 0.175 0.000 0.818 32 A HN 0.495 nan 8.150 nan 0.000 0.443 33 R N -0.993 119.603 120.500 0.160 0.000 2.096 33 R HA -0.147 4.188 4.340 -0.009 0.000 0.235 33 R C 2.259 178.624 176.300 0.108 0.000 1.127 33 R CA 1.546 57.719 56.100 0.122 0.000 0.968 33 R CB -0.217 30.136 30.300 0.089 0.000 0.861 33 R HN 0.618 nan 8.270 nan 0.000 0.440 34 E N 0.346 120.611 120.200 0.109 0.000 2.072 34 E HA -0.114 4.231 4.350 -0.009 0.000 0.191 34 E C 1.847 178.501 176.600 0.090 0.000 0.985 34 E CA 1.019 57.478 56.400 0.098 0.000 0.801 34 E CB 0.024 29.787 29.700 0.105 0.000 0.750 34 E HN 0.020 nan 8.360 nan 0.000 0.452 35 V N 0.798 120.786 119.914 0.123 0.000 2.343 35 V HA -0.258 3.856 4.120 -0.009 0.000 0.247 35 V C 2.331 178.402 176.094 -0.038 0.000 1.051 35 V CA 1.780 64.100 62.300 0.033 0.000 1.036 35 V CB -0.928 31.001 31.823 0.177 0.000 0.654 35 V HN 0.431 nan 8.190 nan 0.000 0.451 36 A N 0.093 122.957 122.820 0.074 0.000 1.933 36 A HA -0.265 4.050 4.320 -0.009 0.000 0.218 36 A C 2.418 179.998 177.584 -0.008 0.000 1.175 36 A CA 2.083 54.139 52.037 0.033 0.000 0.628 36 A CB -0.574 18.477 19.000 0.086 0.000 0.814 36 A HN 0.511 nan 8.150 nan 0.000 0.444 37 R N -0.366 120.158 120.500 0.041 0.000 2.081 37 R HA -0.047 4.287 4.340 -0.009 0.000 0.235 37 R C 1.846 178.237 176.300 0.152 0.000 1.131 37 R CA 1.632 57.789 56.100 0.094 0.000 0.960 37 R CB -0.351 30.005 30.300 0.095 0.000 0.856 37 R HN 0.511 nan 8.270 nan 0.000 0.436 38 L N -0.047 121.201 121.223 0.042 0.000 2.240 38 L HA -0.042 4.293 4.340 -0.009 0.000 0.211 38 L C 2.203 179.079 176.870 0.010 0.000 1.106 38 L CA 1.538 56.392 54.840 0.023 0.000 0.793 38 L CB -0.097 41.903 42.059 -0.098 0.000 0.927 38 L HN 0.428 nan 8.230 nan 0.000 0.446 39 T N -5.754 108.691 114.554 -0.182 0.000 2.990 39 T HA 0.066 4.411 4.350 -0.009 0.000 0.250 39 T C 1.037 175.568 174.700 -0.281 0.000 1.041 39 T CA 0.238 62.217 62.100 -0.202 0.000 1.010 39 T CB -0.021 68.658 68.868 -0.316 0.000 1.003 39 T HN 0.379 nan 8.240 nan 0.000 0.499 40 N N -0.191 118.249 118.700 -0.434 0.000 2.878 40 N HA -0.143 4.591 4.740 -0.009 0.000 0.247 40 N C -1.026 174.257 175.510 -0.378 0.000 1.021 40 N CA 0.269 52.900 53.050 -0.699 0.000 0.873 40 N CB -0.926 36.705 38.487 -1.426 0.000 1.128 40 N HN 0.338 nan 8.380 nan 0.000 0.571 41 V N 1.138 120.921 119.914 -0.219 0.000 2.409 41 V HA 0.409 4.523 4.120 -0.009 0.000 0.291 41 V C 0.120 176.188 176.094 -0.043 0.000 1.020 41 V CA -0.554 61.668 62.300 -0.131 0.000 0.848 41 V CB 1.720 33.480 31.823 -0.105 0.000 0.990 41 V HN 0.079 nan 8.190 nan 0.000 0.430 42 K N 4.845 125.230 120.400 -0.026 0.000 2.206 42 K HA 0.655 4.970 4.320 -0.009 0.000 0.264 42 K C -1.142 175.496 176.600 0.062 0.000 0.967 42 K CA -0.410 55.910 56.287 0.055 0.000 0.844 42 K CB 1.119 33.642 32.500 0.039 0.000 1.099 42 K HN 0.620 nan 8.250 nan 0.000 0.441 43 L N 4.023 125.338 121.223 0.153 0.000 2.307 43 L HA 0.537 4.872 4.340 -0.009 0.000 0.284 43 L C -0.614 176.360 176.870 0.172 0.000 1.023 43 L CA -1.406 53.444 54.840 0.018 0.000 0.810 43 L CB 1.865 43.728 42.059 -0.326 0.000 1.231 43 L HN 0.235 nan 8.230 nan 0.000 0.423 44 V N 2.054 122.007 119.914 0.065 0.000 2.417 44 V HA 0.494 4.609 4.120 -0.009 0.000 0.291 44 V C 0.640 176.807 176.094 0.121 0.000 1.024 44 V CA -0.495 61.888 62.300 0.138 0.000 0.861 44 V CB 1.751 33.619 31.823 0.075 0.000 0.985 44 V HN 0.887 nan 8.190 nan 0.000 0.436 45 G N 2.513 111.460 108.800 0.244 0.000 2.444 45 G HA2 0.453 4.408 3.960 -0.009 0.000 0.268 45 G HA3 0.453 4.408 3.960 -0.009 0.000 0.268 45 G C 0.509 175.469 174.900 0.100 0.000 1.203 45 G CA 0.211 45.426 45.100 0.191 0.000 0.835 45 G HN 1.089 nan 8.290 nan 0.000 0.543 46 V N -1.180 118.784 119.914 0.084 0.000 3.346 46 V HA 0.654 4.769 4.120 -0.009 0.000 0.309 46 V C 1.050 177.191 176.094 0.079 0.000 1.457 46 V CA 0.317 62.666 62.300 0.081 0.000 1.069 46 V CB -0.480 31.402 31.823 0.098 0.000 0.944 46 V HN 0.911 nan 8.190 nan 0.000 0.449 47 A N 1.251 124.058 122.820 -0.021 0.000 2.304 47 A HA 0.419 4.734 4.320 -0.009 0.000 0.271 47 A C 0.265 177.877 177.584 0.047 0.000 1.091 47 A CA -0.268 51.697 52.037 -0.120 0.000 0.812 47 A CB -0.022 18.714 19.000 -0.441 0.000 1.056 47 A HN 0.623 nan 8.150 nan 0.000 0.489 48 N N 0.230 119.005 118.700 0.124 0.000 2.405 48 N HA 0.064 4.799 4.740 -0.009 0.000 0.260 48 N C 1.332 176.937 175.510 0.158 0.000 1.152 48 N CA -0.250 52.871 53.050 0.119 0.000 0.948 48 N CB 0.426 38.972 38.487 0.098 0.000 1.111 48 N HN 0.683 nan 8.380 nan 0.000 0.485 49 R N 3.209 123.753 120.500 0.073 0.000 2.280 49 R HA -0.025 4.310 4.340 -0.009 0.000 0.207 49 R C 1.045 177.375 176.300 0.049 0.000 1.043 49 R CA 1.082 57.201 56.100 0.033 0.000 1.006 49 R CB -0.016 30.277 30.300 -0.012 0.000 0.885 49 R HN 0.446 nan 8.270 nan 0.000 0.467 50 A N 1.194 124.050 122.820 0.060 0.000 2.178 50 A HA 0.403 4.718 4.320 -0.009 0.000 0.211 50 A C 1.125 178.742 177.584 0.055 0.000 1.157 50 A CA 0.271 52.331 52.037 0.038 0.000 0.780 50 A CB 0.028 19.040 19.000 0.020 0.000 0.828 50 A HN 0.474 nan 8.150 nan 0.000 0.476 51 A N 0.162 123.044 122.820 0.103 0.000 2.407 51 A HA 0.454 4.768 4.320 -0.009 0.000 0.248 51 A C 1.051 178.687 177.584 0.087 0.000 1.082 51 A CA 0.671 52.734 52.037 0.044 0.000 0.785 51 A CB -0.022 18.932 19.000 -0.077 0.000 1.020 51 A HN 0.727 nan 8.150 nan 0.000 0.489 52 T N -1.200 113.351 114.554 -0.004 0.000 3.228 52 T HA 0.265 4.609 4.350 -0.009 0.000 0.278 52 T C -0.078 174.607 174.700 -0.024 0.000 1.014 52 T CA -0.366 61.736 62.100 0.002 0.000 0.904 52 T CB -0.434 68.414 68.868 -0.032 0.000 1.110 52 T HN 0.582 nan 8.240 nan 0.000 0.541 53 N N 0.548 119.197 118.700 -0.086 0.000 2.581 53 N HA 0.235 4.969 4.740 -0.009 0.000 0.279 53 N C 0.296 175.719 175.510 -0.145 0.000 1.124 53 N CA -0.160 52.841 53.050 -0.082 0.000 0.833 53 N CB 2.084 40.525 38.487 -0.078 0.000 1.338 53 N HN 0.045 nan 8.380 nan 0.000 0.533 54 S N 1.812 117.502 115.700 -0.017 0.000 2.382 54 S HA -0.127 4.337 4.470 -0.009 0.000 0.228 54 S C 1.691 176.346 174.600 0.092 0.000 1.027 54 S CA 1.037 59.287 58.200 0.084 0.000 0.991 54 S CB 0.130 63.541 63.200 0.351 0.000 0.823 54 S HN 0.590 nan 8.310 nan 0.000 0.469 55 Q N 1.068 120.904 119.800 0.060 0.000 2.079 55 Q HA -0.089 4.246 4.340 -0.009 0.000 0.200 55 Q C 2.159 178.202 176.000 0.073 0.000 0.974 55 Q CA 1.181 57.021 55.803 0.060 0.000 0.840 55 Q CB -0.528 28.211 28.738 0.002 0.000 0.898 55 Q HN 0.737 nan 8.270 nan 0.000 0.430 56 E N 0.293 120.497 120.200 0.007 0.000 2.085 56 E HA -0.219 4.125 4.350 -0.009 0.000 0.194 56 E C 1.830 178.435 176.600 0.008 0.000 0.994 56 E CA 1.063 57.459 56.400 -0.007 0.000 0.801 56 E CB 0.259 29.929 29.700 -0.050 0.000 0.743 56 E HN 0.202 nan 8.360 nan 0.000 0.453 57 Q N -0.330 119.460 119.800 -0.016 0.000 2.119 57 Q HA -0.145 4.189 4.340 -0.009 0.000 0.201 57 Q C 1.991 178.036 176.000 0.075 0.000 0.972 57 Q CA 1.014 56.833 55.803 0.026 0.000 0.847 57 Q CB -0.486 28.227 28.738 -0.042 0.000 0.903 57 Q HN 0.378 nan 8.270 nan 0.000 0.433 58 F N 2.745 122.698 119.950 0.006 0.000 2.069 58 F HA -0.232 4.288 4.527 -0.012 0.000 0.298 58 F C 1.712 177.434 175.800 -0.130 0.000 1.113 58 F CA 1.486 59.437 58.000 -0.082 0.000 1.214 58 F CB -0.246 38.742 39.000 -0.020 0.000 0.978 58 F HN 0.095 nan 8.300 nan 0.000 0.474 59 N N 0.795 119.608 118.700 0.187 0.000 2.166 59 N HA -0.177 4.557 4.740 -0.009 0.000 0.186 59 N C 2.145 177.614 175.510 -0.068 0.000 1.019 59 N CA 1.351 54.452 53.050 0.085 0.000 0.856 59 N CB -0.860 37.688 38.487 0.103 0.000 0.993 59 N HN 0.338 nan 8.380 nan 0.000 0.426 60 L N 1.159 122.339 121.223 -0.071 0.000 2.056 60 L HA -0.021 4.314 4.340 -0.009 0.000 0.207 60 L C 2.001 178.779 176.870 -0.153 0.000 1.078 60 L CA 1.341 56.132 54.840 -0.082 0.000 0.749 60 L CB -0.843 41.190 42.059 -0.043 0.000 0.901 60 L HN 0.207 nan 8.230 nan 0.000 0.433 61 M N -0.556 118.880 119.600 -0.273 0.000 2.080 61 M HA -0.308 4.167 4.480 -0.009 0.000 0.260 61 M C 2.240 178.313 176.300 -0.379 0.000 1.068 61 M CA 2.356 57.418 55.300 -0.397 0.000 1.109 61 M CB -0.219 31.899 32.600 -0.803 0.000 1.342 61 M HN 0.346 nan 8.290 nan 0.000 0.405 62 M N 0.424 119.739 119.600 -0.475 0.000 2.374 62 M HA 0.016 4.491 4.480 -0.009 0.000 0.264 62 M C 1.536 177.687 176.300 -0.248 0.000 1.067 62 M CA 1.685 56.713 55.300 -0.453 0.000 1.103 62 M CB -0.393 31.861 32.600 -0.576 0.000 1.402 62 M HN 0.368 nan 8.290 nan 0.000 0.444 63 A N -1.919 120.795 122.820 -0.177 0.000 2.345 63 A HA 0.305 4.620 4.320 -0.009 0.000 0.225 63 A C 1.392 178.922 177.584 -0.091 0.000 1.243 63 A CA 0.188 52.164 52.037 -0.103 0.000 0.875 63 A CB -0.186 18.774 19.000 -0.066 0.000 0.929 63 A HN 0.331 nan 8.150 nan 0.000 0.502 64 S N 0.266 115.900 115.700 -0.111 0.000 2.537 64 S HA 0.495 4.960 4.470 -0.009 0.000 0.246 64 S C 0.887 175.441 174.600 -0.078 0.000 1.036 64 S CA 0.328 58.480 58.200 -0.080 0.000 1.041 64 S CB -0.190 62.966 63.200 -0.073 0.000 0.799 64 S HN 1.457 nan 8.310 nan 0.000 0.456 65 G N 1.672 110.421 108.800 -0.085 0.000 2.527 65 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.227 65 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.227 65 G C -0.631 174.215 174.900 -0.091 0.000 1.291 65 G CA -0.864 44.192 45.100 -0.074 0.000 0.904 65 G HN 0.384 nan 8.290 nan 0.000 0.577 66 Q N 0.210 119.966 119.800 -0.073 0.000 2.263 66 Q HA 0.438 4.773 4.340 -0.009 0.000 0.289 66 Q C 0.960 176.906 176.000 -0.089 0.000 1.061 66 Q CA 0.172 55.928 55.803 -0.077 0.000 0.927 66 Q CB 0.358 29.062 28.738 -0.055 0.000 1.154 66 Q HN 0.480 nan 8.270 nan 0.000 0.378 67 L N 5.965 127.118 121.223 -0.115 0.000 2.467 67 L HA 0.215 4.549 4.340 -0.009 0.000 0.270 67 L C -1.539 175.293 176.870 -0.063 0.000 1.205 67 L CA -1.551 53.215 54.840 -0.123 0.000 0.828 67 L CB 0.033 41.985 42.059 -0.179 0.000 1.101 67 L HN 0.607 nan 8.230 nan 0.000 0.479 68 P HA 0.053 nan 4.420 nan 0.000 0.302 68 P C -0.356 176.949 177.300 0.008 0.000 1.301 68 P CA -0.248 62.855 63.100 0.006 0.000 0.745 68 P CB 0.817 32.550 31.700 0.055 0.000 1.331 69 D N -1.123 119.279 120.400 0.003 0.000 2.240 69 D HA 0.150 4.785 4.640 -0.009 0.000 0.206 69 D C 0.707 177.016 176.300 0.015 0.000 0.963 69 D CA 1.171 55.161 54.000 -0.016 0.000 0.863 69 D CB 0.335 41.098 40.800 -0.062 0.000 0.973 69 D HN 0.287 nan 8.370 nan 0.000 0.501 70 I N 0.535 121.133 120.570 0.046 0.000 2.686 70 I HA 0.235 4.400 4.170 -0.009 0.000 0.295 70 I C -0.918 175.337 176.117 0.231 0.000 1.114 70 I CA -0.860 60.500 61.300 0.100 0.000 1.038 70 I CB 3.242 41.219 38.000 -0.039 0.000 1.238 70 I HN -0.401 nan 8.210 nan 0.000 0.420 71 V N 3.491 123.625 119.914 0.366 0.000 2.588 71 V HA 0.893 5.007 4.120 -0.009 0.000 0.304 71 V C 0.138 176.581 176.094 0.580 0.000 1.042 71 V CA -0.380 62.223 62.300 0.506 0.000 0.877 71 V CB 1.723 33.953 31.823 0.677 0.000 0.996 71 V HN 0.940 nan 8.190 nan 0.000 0.425 72 G N 1.438 110.592 108.800 0.589 0.000 2.672 72 G HA2 0.914 4.869 3.960 -0.009 0.000 0.292 72 G HA3 0.914 4.869 3.960 -0.009 0.000 0.292 72 G C -0.447 174.735 174.900 0.469 0.000 1.375 72 G CA -0.242 45.205 45.100 0.578 0.000 0.890 72 G HN 1.381 nan 8.290 nan 0.000 0.476 73 G N -0.307 108.698 108.800 0.341 0.000 2.356 73 G HA2 0.452 4.407 3.960 -0.009 0.000 0.300 73 G HA3 0.452 4.407 3.960 -0.009 0.000 0.300 73 G C -1.414 173.605 174.900 0.199 0.000 1.331 73 G CA -0.177 45.083 45.100 0.267 0.000 0.905 73 G HN 1.012 nan 8.290 nan 0.000 0.587 74 D N -0.155 120.379 120.400 0.223 0.000 2.313 74 D HA 0.286 4.921 4.640 -0.009 0.000 0.247 74 D C 0.339 176.712 176.300 0.123 0.000 1.094 74 D CA -0.116 54.002 54.000 0.198 0.000 0.925 74 D CB 0.908 41.861 40.800 0.254 0.000 1.188 74 D HN 0.544 nan 8.370 nan 0.000 0.430 75 N N 0.553 119.314 118.700 0.102 0.000 2.754 75 N HA -0.161 4.573 4.740 -0.009 0.000 0.248 75 N C 0.279 175.723 175.510 -0.110 0.000 1.093 75 N CA 0.338 53.420 53.050 0.053 0.000 0.699 75 N CB -1.188 37.370 38.487 0.118 0.000 1.016 75 N HN 0.594 nan 8.380 nan 0.000 0.552 76 L N -0.490 120.576 121.223 -0.262 0.000 2.766 76 L HA 0.120 4.455 4.340 -0.009 0.000 0.242 76 L C 2.140 178.526 176.870 -0.806 0.000 1.136 76 L CA -0.128 54.291 54.840 -0.701 0.000 0.933 76 L CB 0.071 41.461 42.059 -1.115 0.000 1.241 76 L HN 0.116 nan 8.230 nan 0.000 0.522 77 K N 1.017 121.159 120.400 -0.431 0.000 2.034 77 K HA -0.260 4.054 4.320 -0.009 0.000 0.214 77 K C 1.285 177.786 176.600 -0.165 0.000 1.051 77 K CA 2.234 58.285 56.287 -0.393 0.000 0.931 77 K CB 0.107 32.555 32.500 -0.088 0.000 0.715 77 K HN 0.208 nan 8.250 nan 0.000 0.446 78 D N 0.157 120.523 120.400 -0.056 0.000 2.224 78 D HA -0.076 4.559 4.640 -0.009 0.000 0.205 78 D C 1.729 178.037 176.300 0.013 0.000 0.965 78 D CA 1.009 55.060 54.000 0.085 0.000 0.852 78 D CB 0.114 41.054 40.800 0.234 0.000 0.947 78 D HN 0.296 nan 8.370 nan 0.000 0.494 79 K N -0.384 119.903 120.400 -0.187 0.000 2.062 79 K HA -0.015 4.300 4.320 -0.009 0.000 0.205 79 K C 2.123 178.801 176.600 0.128 0.000 1.051 79 K CA 0.592 56.797 56.287 -0.137 0.000 0.941 79 K CB -0.131 31.896 32.500 -0.788 0.000 0.719 79 K HN 0.159 nan 8.250 nan 0.000 0.440 80 F N 1.004 120.922 119.950 -0.053 0.000 2.134 80 F HA -0.192 4.338 4.527 0.004 0.000 0.299 80 F C 2.168 178.052 175.800 0.139 0.000 1.097 80 F CA 0.625 58.591 58.000 -0.057 0.000 1.264 80 F CB -0.197 38.644 39.000 -0.265 0.000 1.001 80 F HN -0.050 nan 8.300 nan 0.000 0.479 81 I N -0.354 120.412 120.570 0.326 0.000 2.202 81 I HA -0.263 3.902 4.170 -0.009 0.000 0.242 81 I C 2.734 178.925 176.117 0.124 0.000 1.091 81 I CA 1.002 62.476 61.300 0.289 0.000 1.368 81 I CB -0.474 37.703 38.000 0.295 0.000 1.058 81 I HN 0.050 nan 8.210 nan 0.000 0.410 82 R N 0.733 121.295 120.500 0.103 0.000 2.073 82 R HA -0.208 4.127 4.340 -0.009 0.000 0.234 82 R C 2.266 178.499 176.300 -0.112 0.000 1.134 82 R CA 2.001 58.075 56.100 -0.043 0.000 0.952 82 R CB -0.488 29.723 30.300 -0.149 0.000 0.850 82 R HN 0.305 nan 8.270 nan 0.000 0.433 83 Y N -0.380 120.022 120.300 0.170 0.000 2.457 83 Y HA 0.093 4.636 4.550 -0.012 0.000 0.292 83 Y C 2.373 178.310 175.900 0.062 0.000 1.125 83 Y CA 1.004 59.207 58.100 0.171 0.000 1.254 83 Y CB -0.510 38.171 38.460 0.368 0.000 1.012 83 Y HN 0.239 nan 8.280 nan 0.000 0.555 84 G N -0.127 108.717 108.800 0.073 0.000 2.421 84 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.216 84 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.216 84 G C 1.613 176.093 174.900 -0.701 0.000 1.171 84 G CA 0.968 45.646 45.100 -0.703 0.000 0.775 84 G HN 0.305 nan 8.290 nan 0.000 0.543 85 M N 0.379 119.724 119.600 -0.425 0.000 2.374 85 M HA 0.024 4.499 4.480 -0.009 0.000 0.264 85 M C 2.129 178.415 176.300 -0.024 0.000 1.067 85 M CA 0.985 56.238 55.300 -0.078 0.000 1.103 85 M CB -0.074 32.552 32.600 0.043 0.000 1.402 85 M HN 0.285 nan 8.290 nan 0.000 0.444 86 E N -0.471 119.704 120.200 -0.042 0.000 2.442 86 E HA 0.077 4.422 4.350 -0.009 0.000 0.195 86 E C 1.344 177.951 176.600 0.012 0.000 1.030 86 E CA 0.490 56.887 56.400 -0.004 0.000 0.869 86 E CB 0.321 30.023 29.700 0.003 0.000 0.857 86 E HN 0.663 nan 8.360 nan 0.000 0.505 87 G N 0.624 109.425 108.800 0.002 0.000 2.211 87 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.201 87 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.201 87 G C 1.061 175.948 174.900 -0.022 0.000 0.997 87 G CA 0.114 45.224 45.100 0.018 0.000 0.652 87 G HN 0.356 nan 8.290 nan 0.000 0.500 88 A N -0.617 122.155 122.820 -0.081 0.000 2.016 88 A HA 0.632 4.947 4.320 -0.009 0.000 0.217 88 A C 0.680 177.975 177.584 -0.481 0.000 1.162 88 A CA 1.029 52.887 52.037 -0.298 0.000 0.662 88 A CB -0.137 18.614 19.000 -0.415 0.000 0.812 88 A HN 0.612 nan 8.150 nan 0.000 0.450 89 F N -0.302 119.707 119.950 0.098 0.000 2.492 89 F HA 0.567 5.087 4.527 -0.013 0.000 0.327 89 F C 0.207 176.126 175.800 0.198 0.000 1.079 89 F CA -1.638 56.448 58.000 0.144 0.000 0.967 89 F CB 1.313 40.437 39.000 0.205 0.000 1.169 89 F HN 0.178 nan 8.300 nan 0.000 0.472 90 I N 0.512 121.330 120.570 0.414 0.000 2.566 90 I HA 0.640 4.804 4.170 -0.009 0.000 0.303 90 I C -2.746 173.603 176.117 0.386 0.000 0.983 90 I CA -2.502 58.997 61.300 0.331 0.000 1.235 90 I CB 1.367 39.472 38.000 0.177 0.000 1.386 90 I HN 0.238 nan 8.210 nan 0.000 0.494 91 P HA 0.200 nan 4.420 nan 0.000 0.271 91 P C 0.039 177.341 177.300 0.004 0.000 1.216 91 P CA -0.122 62.968 63.100 -0.016 0.000 0.776 91 P CB 0.789 32.444 31.700 -0.074 0.000 0.881 92 L N 1.562 122.753 121.223 -0.053 0.000 2.640 92 L HA 0.137 4.472 4.340 -0.009 0.000 0.230 92 L C 1.739 178.586 176.870 -0.039 0.000 1.123 92 L CA 0.170 55.003 54.840 -0.011 0.000 0.900 92 L CB -0.518 41.557 42.059 0.025 0.000 1.146 92 L HN 0.380 nan 8.230 nan 0.000 0.484 93 N N 1.185 119.832 118.700 -0.089 0.000 2.043 93 N HA -0.219 4.516 4.740 -0.009 0.000 0.193 93 N C 1.454 176.940 175.510 -0.039 0.000 1.037 93 N CA 1.445 54.441 53.050 -0.089 0.000 0.851 93 N CB -0.022 38.397 38.487 -0.114 0.000 1.027 93 N HN 0.324 nan 8.380 nan 0.000 0.422 94 K N 0.901 121.284 120.400 -0.029 0.000 2.167 94 K HA 0.075 4.390 4.320 -0.009 0.000 0.203 94 K C 2.131 178.733 176.600 0.003 0.000 1.052 94 K CA 0.364 56.644 56.287 -0.011 0.000 0.956 94 K CB -0.057 32.438 32.500 -0.009 0.000 0.735 94 K HN 0.082 nan 8.250 nan 0.000 0.451 95 L N 0.655 121.881 121.223 0.004 0.000 2.079 95 L HA -0.200 4.135 4.340 -0.009 0.000 0.210 95 L C 2.135 179.023 176.870 0.029 0.000 1.081 95 L CA 1.218 56.065 54.840 0.011 0.000 0.752 95 L CB -0.358 41.704 42.059 0.004 0.000 0.896 95 L HN 0.179 nan 8.230 nan 0.000 0.433 96 I N -0.697 119.898 120.570 0.041 0.000 2.202 96 I HA -0.307 3.858 4.170 -0.009 0.000 0.242 96 I C 2.261 178.417 176.117 0.064 0.000 1.091 96 I CA 1.331 62.675 61.300 0.073 0.000 1.368 96 I CB -0.418 37.647 38.000 0.109 0.000 1.058 96 I HN 0.290 nan 8.210 nan 0.000 0.410 97 D N 0.354 120.780 120.400 0.043 0.000 2.149 97 D HA -0.220 4.414 4.640 -0.009 0.000 0.198 97 D C 2.136 178.458 176.300 0.037 0.000 0.990 97 D CA 1.515 55.537 54.000 0.038 0.000 0.839 97 D CB 0.020 40.831 40.800 0.018 0.000 0.948 97 D HN 0.488 nan 8.370 nan 0.000 0.460 98 Q N -0.741 119.077 119.800 0.031 0.000 2.376 98 Q HA 0.041 4.376 4.340 -0.009 0.000 0.206 98 Q C 0.728 176.750 176.000 0.036 0.000 0.921 98 Q CA 0.547 56.367 55.803 0.028 0.000 0.911 98 Q CB 0.377 29.126 28.738 0.019 0.000 1.032 98 Q HN 0.239 nan 8.270 nan 0.000 0.510 99 N N -1.263 117.462 118.700 0.042 0.000 2.118 99 N HA 0.210 4.944 4.740 -0.009 0.000 0.226 99 N C -0.696 174.856 175.510 0.070 0.000 1.305 99 N CA 0.017 53.096 53.050 0.049 0.000 0.890 99 N CB 1.727 40.234 38.487 0.033 0.000 1.118 99 N HN -0.061 nan 8.380 nan 0.000 0.511 100 A N 1.361 124.227 122.820 0.078 0.000 2.978 100 A HA 0.387 4.701 4.320 -0.009 0.000 0.341 100 A C -1.925 175.713 177.584 0.091 0.000 1.105 100 A CA -1.208 50.887 52.037 0.098 0.000 0.819 100 A CB 0.547 19.608 19.000 0.102 0.000 1.080 100 A HN -0.084 nan 8.150 nan 0.000 0.476 101 P HA -0.150 nan 4.420 nan 0.000 0.218 101 P C 0.840 178.200 177.300 0.099 0.000 1.149 101 P CA 1.059 64.213 63.100 0.090 0.000 0.817 101 P CB 0.269 32.023 31.700 0.089 0.000 0.785 102 N N 0.060 118.830 118.700 0.117 0.000 2.142 102 N HA -0.048 4.687 4.740 -0.009 0.000 0.186 102 N C 2.029 177.585 175.510 0.075 0.000 1.023 102 N CA 0.941 54.078 53.050 0.145 0.000 0.852 102 N CB -0.785 37.828 38.487 0.210 0.000 0.998 102 N HN 0.215 nan 8.380 nan 0.000 0.424 103 L N 1.312 122.500 121.223 -0.058 0.000 2.093 103 L HA -0.079 4.256 4.340 -0.009 0.000 0.208 103 L C 2.530 179.334 176.870 -0.110 0.000 1.085 103 L CA 1.008 55.650 54.840 -0.330 0.000 0.755 103 L CB -0.244 41.611 42.059 -0.340 0.000 0.904 103 L HN 0.127 nan 8.230 nan 0.000 0.435 104 K N 0.176 120.608 120.400 0.054 0.000 2.057 104 K HA -0.204 4.111 4.320 -0.009 0.000 0.207 104 K C 2.100 178.764 176.600 0.106 0.000 1.049 104 K CA 1.399 57.761 56.287 0.125 0.000 0.931 104 K CB -0.062 32.498 32.500 0.099 0.000 0.714 104 K HN 0.293 nan 8.250 nan 0.000 0.440 105 A N 0.742 123.617 122.820 0.092 0.000 1.873 105 A HA -0.145 4.169 4.320 -0.009 0.000 0.215 105 A C 1.969 179.614 177.584 0.102 0.000 1.186 105 A CA 1.213 53.310 52.037 0.102 0.000 0.616 105 A CB -0.816 18.259 19.000 0.126 0.000 0.823 105 A HN 0.495 nan 8.150 nan 0.000 0.442 106 F N 0.001 119.899 119.950 -0.086 0.000 2.065 106 F HA -0.242 4.269 4.527 -0.027 0.000 0.298 106 F C 1.958 177.673 175.800 -0.142 0.000 1.112 106 F CA 2.053 59.927 58.000 -0.210 0.000 1.212 106 F CB -0.515 38.148 39.000 -0.563 0.000 0.975 106 F HN 0.241 nan 8.300 nan 0.000 0.476 107 F N 0.143 120.058 119.950 -0.058 0.000 2.234 107 F HA -0.157 4.349 4.527 -0.034 0.000 0.299 107 F C 2.170 177.880 175.800 -0.151 0.000 1.087 107 F CA 0.866 58.769 58.000 -0.161 0.000 1.340 107 F CB -0.358 38.607 39.000 -0.058 0.000 1.031 107 F HN -0.113 nan 8.300 nan 0.000 0.500 108 K N -0.021 120.423 120.400 0.073 0.000 2.148 108 K HA -0.099 4.216 4.320 -0.009 0.000 0.204 108 K C 1.821 178.389 176.600 -0.054 0.000 1.050 108 K CA 1.685 57.981 56.287 0.015 0.000 0.942 108 K CB -0.550 31.966 32.500 0.027 0.000 0.724 108 K HN 0.261 nan 8.250 nan 0.000 0.446 109 T N -2.444 112.052 114.554 -0.096 0.000 3.060 109 T HA 0.074 4.419 4.350 -0.009 0.000 0.249 109 T C 0.356 174.763 174.700 -0.488 0.000 1.079 109 T CA 0.052 62.021 62.100 -0.219 0.000 1.013 109 T CB -0.055 68.709 68.868 -0.172 0.000 0.975 109 T HN 0.142 nan 8.240 nan 0.000 0.518 110 H N 1.447 120.270 119.070 -0.412 0.000 2.386 110 H HA 0.243 4.792 4.556 -0.012 0.000 0.232 110 H C -2.021 173.167 175.328 -0.232 0.000 1.416 110 H CA -1.733 54.053 56.048 -0.436 0.000 1.285 110 H CB 1.161 30.377 29.762 -0.910 0.000 1.625 110 H HN 0.226 nan 8.280 nan 0.000 0.521 111 P HA -0.160 nan 4.420 nan 0.000 0.219 111 P C 1.006 178.278 177.300 -0.048 0.000 1.146 111 P CA 1.115 64.183 63.100 -0.054 0.000 0.808 111 P CB 0.510 32.169 31.700 -0.069 0.000 0.779 112 E N -0.349 119.826 120.200 -0.042 0.000 2.150 112 E HA -0.077 4.268 4.350 -0.009 0.000 0.193 112 E C 2.079 178.678 176.600 -0.003 0.000 0.985 112 E CA 0.751 57.134 56.400 -0.028 0.000 0.814 112 E CB -0.502 29.187 29.700 -0.018 0.000 0.752 112 E HN 0.065 nan 8.360 nan 0.000 0.466 113 V N 1.220 121.153 119.914 0.032 0.000 2.358 113 V HA -0.281 3.834 4.120 -0.009 0.000 0.246 113 V C 2.497 178.634 176.094 0.073 0.000 1.047 113 V CA 2.017 64.375 62.300 0.097 0.000 1.035 113 V CB -0.514 31.405 31.823 0.160 0.000 0.658 113 V HN 0.281 nan 8.190 nan 0.000 0.452 114 Q N 0.477 120.294 119.800 0.027 0.000 2.084 114 Q HA -0.255 4.080 4.340 -0.009 0.000 0.202 114 Q C 2.500 178.374 176.000 -0.210 0.000 0.978 114 Q CA 1.872 57.518 55.803 -0.262 0.000 0.844 114 Q CB -0.218 28.310 28.738 -0.349 0.000 0.898 114 Q HN 0.581 nan 8.270 nan 0.000 0.426 115 R N -0.078 120.348 120.500 -0.123 0.000 2.092 115 R HA -0.099 4.235 4.340 -0.009 0.000 0.231 115 R C 1.929 178.183 176.300 -0.078 0.000 1.119 115 R CA 1.224 57.258 56.100 -0.109 0.000 0.970 115 R CB -0.366 29.879 30.300 -0.093 0.000 0.864 115 R HN 0.313 nan 8.270 nan 0.000 0.440 116 A N 1.938 124.732 122.820 -0.044 0.000 2.019 116 A HA -0.088 4.227 4.320 -0.009 0.000 0.219 116 A C 2.096 179.701 177.584 0.034 0.000 1.164 116 A CA 1.397 53.435 52.037 0.001 0.000 0.644 116 A CB -0.469 18.550 19.000 0.032 0.000 0.805 116 A HN 0.620 nan 8.150 nan 0.000 0.449 117 I N -4.190 116.350 120.570 -0.049 0.000 3.883 117 I HA 0.184 4.348 4.170 -0.009 0.000 0.326 117 I C -0.129 175.923 176.117 -0.108 0.000 1.283 117 I CA 0.005 61.235 61.300 -0.117 0.000 1.161 117 I CB -0.010 37.714 38.000 -0.460 0.000 1.012 117 I HN -0.076 nan 8.210 nan 0.000 0.421 118 T N 2.708 117.198 114.554 -0.106 0.000 2.889 118 T HA 0.649 4.994 4.350 -0.009 0.000 0.291 118 T C 0.411 175.106 174.700 -0.008 0.000 0.995 118 T CA -0.231 61.803 62.100 -0.111 0.000 1.092 118 T CB 1.615 70.389 68.868 -0.157 0.000 0.954 118 T HN 0.408 nan 8.240 nan 0.000 0.506 119 A N 4.161 126.999 122.820 0.030 0.000 2.272 119 A HA 0.546 4.861 4.320 -0.009 0.000 0.275 119 A C -1.334 176.284 177.584 0.056 0.000 1.096 119 A CA -1.545 50.566 52.037 0.122 0.000 0.822 119 A CB -0.243 18.946 19.000 0.315 0.000 1.088 119 A HN 0.530 nan 8.150 nan 0.000 0.495 120 P HA -0.158 nan 4.420 nan 0.000 0.218 120 P C 0.298 177.617 177.300 0.032 0.000 1.146 120 P CA 1.723 64.841 63.100 0.029 0.000 0.813 120 P CB 0.007 31.729 31.700 0.035 0.000 0.778 121 D N -2.213 118.229 120.400 0.069 0.000 2.328 121 D HA 0.100 4.734 4.640 -0.009 0.000 0.226 121 D C 1.395 177.697 176.300 0.004 0.000 1.066 121 D CA 0.452 54.485 54.000 0.056 0.000 0.861 121 D CB -0.975 39.895 40.800 0.117 0.000 0.912 121 D HN 0.204 nan 8.370 nan 0.000 0.521 122 G N -0.185 108.597 108.800 -0.029 0.000 2.179 122 G HA2 -0.281 3.673 3.960 -0.009 0.000 0.260 122 G HA3 -0.281 3.673 3.960 -0.009 0.000 0.260 122 G C 0.034 174.847 174.900 -0.144 0.000 0.977 122 G CA -0.070 44.983 45.100 -0.078 0.000 0.641 122 G HN 0.426 nan 8.290 nan 0.000 0.533 123 N N 0.071 118.647 118.700 -0.207 0.000 2.487 123 N HA 0.609 5.344 4.740 -0.009 0.000 0.292 123 N C 0.152 175.333 175.510 -0.548 0.000 1.108 123 N CA -0.345 52.445 53.050 -0.433 0.000 0.956 123 N CB 1.123 39.181 38.487 -0.714 0.000 1.176 123 N HN 0.256 nan 8.380 nan 0.000 0.484 124 I N 2.091 122.361 120.570 -0.500 0.000 2.304 124 I HA 0.150 4.315 4.170 -0.009 0.000 0.291 124 I C 0.202 176.104 176.117 -0.357 0.000 1.018 124 I CA -0.307 60.757 61.300 -0.394 0.000 1.260 124 I CB 0.562 38.350 38.000 -0.354 0.000 1.390 124 I HN 0.563 nan 8.210 nan 0.000 0.475 125 Y N 5.986 126.331 120.300 0.075 0.000 2.467 125 Y HA 0.170 4.733 4.550 0.022 0.000 0.250 125 Y C -0.127 175.834 175.900 0.101 0.000 1.155 125 Y CA -0.621 57.575 58.100 0.159 0.000 1.249 125 Y CB 0.497 39.128 38.460 0.284 0.000 1.146 125 Y HN 0.580 nan 8.280 nan 0.000 0.524 126 Y N -2.617 117.681 120.300 -0.003 0.000 2.656 126 Y HA 0.649 5.203 4.550 0.008 0.000 0.334 126 Y C -1.972 173.939 175.900 0.018 0.000 1.179 126 Y CA -2.296 55.705 58.100 -0.166 0.000 1.050 126 Y CB 0.781 38.969 38.460 -0.454 0.000 1.308 126 Y HN -0.312 nan 8.280 nan 0.000 0.456 127 L N 3.998 125.261 121.223 0.068 0.000 2.307 127 L HA 0.647 4.981 4.340 -0.009 0.000 0.284 127 L C -2.495 174.480 176.870 0.175 0.000 1.023 127 L CA -1.979 52.898 54.840 0.061 0.000 0.810 127 L CB 2.091 44.228 42.059 0.131 0.000 1.231 127 L HN 0.440 nan 8.230 nan 0.000 0.423 128 P HA 0.070 nan 4.420 nan 0.000 0.285 128 P C -1.302 176.120 177.300 0.203 0.000 1.269 128 P CA -0.587 62.678 63.100 0.275 0.000 0.844 128 P CB 0.968 32.804 31.700 0.226 0.000 1.094 129 Y N 2.195 122.528 120.300 0.054 0.000 2.569 129 Y HA 0.155 4.698 4.550 -0.012 0.000 0.332 129 Y C -0.637 175.214 175.900 -0.082 0.000 1.120 129 Y CA -0.699 57.358 58.100 -0.071 0.000 1.416 129 Y CB -0.238 38.238 38.460 0.027 0.000 1.210 129 Y HN -0.007 nan 8.280 nan 0.000 0.528 130 V N 10.615 130.442 119.914 -0.144 0.000 2.259 130 V HA 0.269 4.384 4.120 -0.009 0.000 0.267 130 V C -2.095 173.867 176.094 -0.220 0.000 1.051 130 V CA -1.914 60.268 62.300 -0.196 0.000 0.830 130 V CB 0.642 32.336 31.823 -0.215 0.000 1.080 130 V HN 0.694 nan 8.190 nan 0.000 0.467 131 P HA 0.216 nan 4.420 nan 0.000 0.271 131 P C -0.788 176.579 177.300 0.113 0.000 1.244 131 P CA -0.083 62.919 63.100 -0.163 0.000 0.793 131 P CB 0.641 32.241 31.700 -0.167 0.000 0.984 132 D N -0.698 119.825 120.400 0.205 0.000 2.896 132 D HA 0.642 5.277 4.640 -0.009 0.000 0.241 132 D C -0.372 176.084 176.300 0.261 0.000 1.188 132 D CA 0.055 54.203 54.000 0.246 0.000 0.879 132 D CB 1.184 42.124 40.800 0.233 0.000 1.553 132 D HN 0.573 nan 8.370 nan 0.000 0.515 133 G N 1.102 109.968 108.800 0.111 0.000 2.334 133 G HA2 0.148 4.103 3.960 -0.009 0.000 0.315 133 G HA3 0.148 4.103 3.960 -0.009 0.000 0.315 133 G C -0.976 173.914 174.900 -0.018 0.000 1.284 133 G CA -0.111 44.957 45.100 -0.054 0.000 0.985 133 G HN 0.604 nan 8.290 nan 0.000 0.504 134 L N -0.437 120.757 121.223 -0.050 0.000 2.920 134 L HA 0.645 4.979 4.340 -0.009 0.000 0.168 134 L C 1.432 178.315 176.870 0.022 0.000 1.141 134 L CA 1.624 56.455 54.840 -0.016 0.000 0.859 134 L CB 0.184 42.209 42.059 -0.055 0.000 1.398 134 L HN 1.491 nan 8.230 nan 0.000 0.517 135 V N -0.633 119.299 119.914 0.029 0.000 3.036 135 V HA 0.661 4.776 4.120 -0.009 0.000 0.308 135 V C 0.814 176.926 176.094 0.029 0.000 1.070 135 V CA 0.371 62.714 62.300 0.072 0.000 1.056 135 V CB 0.963 32.874 31.823 0.147 0.000 1.084 135 V HN 0.592 nan 8.190 nan 0.000 0.471 136 S N 1.989 117.598 115.700 -0.151 0.000 3.627 136 S HA 0.429 4.893 4.470 -0.009 0.000 0.190 136 S C 0.718 174.909 174.600 -0.682 0.000 0.880 136 S CA -0.619 57.146 58.200 -0.725 0.000 0.894 136 S CB 0.063 62.439 63.200 -1.373 0.000 1.095 136 S HN 0.739 nan 8.310 nan 0.000 0.655 137 R N 0.929 120.964 120.500 -0.775 0.000 2.573 137 R HA 0.754 5.089 4.340 -0.009 0.000 0.272 137 R C -0.103 175.674 176.300 -0.873 0.000 1.009 137 R CA -0.118 55.464 56.100 -0.863 0.000 1.059 137 R CB 1.258 30.990 30.300 -0.948 0.000 1.112 137 R HN 0.632 nan 8.270 nan 0.000 0.517 138 G N 0.267 108.320 108.800 -1.245 0.000 2.684 138 G HA2 0.373 4.327 3.960 -0.009 0.000 0.290 138 G HA3 0.373 4.327 3.960 -0.009 0.000 0.290 138 G C -1.727 172.933 174.900 -0.400 0.000 1.425 138 G CA -0.663 43.902 45.100 -0.892 0.000 0.822 138 G HN 0.335 nan 8.290 nan 0.000 0.482 139 Y N -0.411 120.070 120.300 0.302 0.000 2.359 139 Y HA 0.571 5.116 4.550 -0.008 0.000 0.330 139 Y C -0.144 175.849 175.900 0.156 0.000 1.143 139 Y CA 0.366 58.704 58.100 0.397 0.000 1.318 139 Y CB 0.899 39.601 38.460 0.402 0.000 1.234 139 Y HN 0.268 nan 8.280 nan 0.000 0.522 140 F N 3.561 123.685 119.950 0.290 0.000 2.551 140 F HA 0.615 5.136 4.527 -0.009 0.000 0.316 140 F C -0.419 175.489 175.800 0.179 0.000 1.089 140 F CA -1.087 57.014 58.000 0.169 0.000 0.915 140 F CB 1.713 40.749 39.000 0.060 0.000 1.186 140 F HN 0.299 nan 8.300 nan 0.000 0.456 141 I N 2.336 123.059 120.570 0.256 0.000 2.865 141 I HA 0.481 4.646 4.170 -0.009 0.000 0.302 141 I C -0.788 175.343 176.117 0.023 0.000 1.140 141 I CA -1.000 60.424 61.300 0.208 0.000 1.021 141 I CB 1.585 39.735 38.000 0.251 0.000 1.233 141 I HN 0.374 nan 8.210 nan 0.000 0.427 142 R N 4.296 124.736 120.500 -0.100 0.000 2.351 142 R HA 0.047 4.382 4.340 -0.009 0.000 0.321 142 R C 0.494 176.709 176.300 -0.141 0.000 1.182 142 R CA -0.047 55.810 56.100 -0.405 0.000 1.011 142 R CB 0.602 30.325 30.300 -0.962 0.000 1.048 142 R HN 0.618 nan 8.270 nan 0.000 0.490 143 Q N 2.459 122.187 119.800 -0.121 0.000 2.124 143 Q HA -0.180 4.154 4.340 -0.009 0.000 0.202 143 Q C 1.090 177.087 176.000 -0.006 0.000 0.977 143 Q CA 2.151 57.944 55.803 -0.016 0.000 0.850 143 Q CB 0.162 28.885 28.738 -0.024 0.000 0.901 143 Q HN 0.592 nan 8.270 nan 0.000 0.429 144 D N -1.508 118.836 120.400 -0.092 0.000 2.178 144 D HA -0.185 4.450 4.640 -0.009 0.000 0.202 144 D C 1.200 177.591 176.300 0.153 0.000 0.974 144 D CA 0.793 54.792 54.000 -0.001 0.000 0.841 144 D CB -0.831 39.948 40.800 -0.035 0.000 0.953 144 D HN 0.331 nan 8.370 nan 0.000 0.478 145 W N 1.256 122.453 121.300 -0.172 0.000 2.409 145 W HA 0.183 4.838 4.660 -0.008 0.000 0.299 145 W C 2.524 179.057 176.519 0.023 0.000 1.203 145 W CA -0.065 57.169 57.345 -0.185 0.000 1.298 145 W CB -0.963 28.153 29.460 -0.573 0.000 1.127 145 W HN -0.018 nan 8.180 nan 0.000 0.528 146 L N 0.046 121.486 121.223 0.362 0.000 2.013 146 L HA -0.265 4.070 4.340 -0.009 0.000 0.212 146 L C 2.059 178.995 176.870 0.110 0.000 1.073 146 L CA 1.657 56.659 54.840 0.270 0.000 0.753 146 L CB -0.902 41.280 42.059 0.205 0.000 0.890 146 L HN -0.107 nan 8.230 nan 0.000 0.432 147 D N -0.291 120.149 120.400 0.067 0.000 2.183 147 D HA -0.162 4.473 4.640 -0.009 0.000 0.203 147 D C 2.091 178.291 176.300 -0.166 0.000 0.969 147 D CA 0.932 54.926 54.000 -0.010 0.000 0.842 147 D CB -0.033 40.778 40.800 0.018 0.000 0.957 147 D HN 0.158 nan 8.370 nan 0.000 0.484 148 K N 0.622 120.956 120.400 -0.110 0.000 2.103 148 K HA -0.026 4.289 4.320 -0.009 0.000 0.207 148 K C 1.727 178.109 176.600 -0.363 0.000 1.048 148 K CA 0.808 56.971 56.287 -0.206 0.000 0.930 148 K CB -0.076 32.362 32.500 -0.104 0.000 0.716 148 K HN 0.106 nan 8.250 nan 0.000 0.444 149 L N 0.114 121.212 121.223 -0.208 0.000 2.592 149 L HA 0.091 4.426 4.340 -0.009 0.000 0.227 149 L C -0.298 176.531 176.870 -0.068 0.000 1.127 149 L CA -0.201 54.565 54.840 -0.124 0.000 0.884 149 L CB -0.400 41.672 42.059 0.022 0.000 1.065 149 L HN 0.373 nan 8.230 nan 0.000 0.457 150 H N -0.151 118.946 119.070 0.045 0.000 2.692 150 H HA -0.123 4.428 4.556 -0.009 0.000 0.316 150 H C -0.199 175.145 175.328 0.026 0.000 1.176 150 H CA 0.523 56.590 56.048 0.031 0.000 1.142 150 H CB -1.915 27.857 29.762 0.016 0.000 1.475 150 H HN 0.309 nan 8.280 nan 0.000 0.423 151 L N 0.444 121.723 121.223 0.094 0.000 2.325 151 L HA 0.373 4.708 4.340 -0.009 0.000 0.278 151 L C 0.927 177.828 176.870 0.052 0.000 1.023 151 L CA -0.722 54.153 54.840 0.058 0.000 0.811 151 L CB 1.885 43.963 42.059 0.032 0.000 1.249 151 L HN -0.025 nan 8.230 nan 0.000 0.431 152 K N 0.621 121.036 120.400 0.025 0.000 2.126 152 K HA 0.298 4.612 4.320 -0.009 0.000 0.257 152 K C -0.256 176.344 176.600 0.001 0.000 1.007 152 K CA -0.642 55.655 56.287 0.017 0.000 0.928 152 K CB 0.828 33.331 32.500 0.004 0.000 1.013 152 K HN 0.475 nan 8.250 nan 0.000 0.473 153 T N 4.656 119.214 114.554 0.006 0.000 2.831 153 T HA 0.046 4.391 4.350 -0.009 0.000 0.291 153 T C -2.131 172.543 174.700 -0.044 0.000 0.981 153 T CA -0.898 61.200 62.100 -0.005 0.000 1.174 153 T CB -0.044 68.827 68.868 0.006 0.000 0.929 153 T HN 0.365 nan 8.240 nan 0.000 0.532 154 P HA 0.191 nan 4.420 nan 0.000 0.276 154 P C 0.184 177.399 177.300 -0.143 0.000 1.230 154 P CA -0.307 62.722 63.100 -0.118 0.000 0.776 154 P CB 0.921 32.526 31.700 -0.157 0.000 0.888 155 Q N 0.347 120.060 119.800 -0.145 0.000 2.350 155 Q HA 0.112 4.447 4.340 -0.009 0.000 0.225 155 Q C 0.920 176.792 176.000 -0.214 0.000 0.878 155 Q CA 0.840 56.549 55.803 -0.157 0.000 0.935 155 Q CB 0.435 29.108 28.738 -0.108 0.000 1.099 155 Q HN 0.649 nan 8.270 nan 0.000 0.527 156 T N -4.202 110.214 114.554 -0.231 0.000 2.887 156 T HA 0.460 4.805 4.350 -0.009 0.000 0.292 156 T C 1.122 175.616 174.700 -0.344 0.000 1.087 156 T CA -0.604 61.327 62.100 -0.281 0.000 1.009 156 T CB 1.345 70.089 68.868 -0.206 0.000 1.203 156 T HN -0.246 nan 8.240 nan 0.000 0.518 157 V N 1.200 120.856 119.914 -0.430 0.000 2.427 157 V HA -0.106 4.009 4.120 -0.009 0.000 0.248 157 V C 2.323 178.338 176.094 -0.132 0.000 1.051 157 V CA 2.013 64.036 62.300 -0.461 0.000 1.048 157 V CB -0.744 30.633 31.823 -0.744 0.000 0.666 157 V HN 0.880 nan 8.190 nan 0.000 0.456 158 D N 0.059 120.398 120.400 -0.102 0.000 2.117 158 D HA -0.181 4.453 4.640 -0.009 0.000 0.197 158 D C 2.074 178.388 176.300 0.023 0.000 0.987 158 D CA 1.322 55.330 54.000 0.013 0.000 0.829 158 D CB -0.067 40.719 40.800 -0.023 0.000 0.961 158 D HN 0.576 nan 8.370 nan 0.000 0.460 159 E N 0.399 120.562 120.200 -0.061 0.000 2.110 159 E HA -0.148 4.197 4.350 -0.009 0.000 0.193 159 E C 2.144 178.677 176.600 -0.112 0.000 0.988 159 E CA 0.267 56.619 56.400 -0.079 0.000 0.804 159 E CB -0.041 29.596 29.700 -0.104 0.000 0.745 159 E HN 0.090 nan 8.360 nan 0.000 0.458 160 L N 0.413 121.556 121.223 -0.133 0.000 2.056 160 L HA -0.186 4.149 4.340 -0.009 0.000 0.207 160 L C 2.205 178.961 176.870 -0.190 0.000 1.078 160 L CA 1.649 56.388 54.840 -0.168 0.000 0.749 160 L CB -0.664 41.275 42.059 -0.201 0.000 0.901 160 L HN 0.140 nan 8.230 nan 0.000 0.433 161 Y N 0.050 120.232 120.300 -0.196 0.000 2.097 161 Y HA -0.311 4.234 4.550 -0.009 0.000 0.282 161 Y C 2.397 178.117 175.900 -0.300 0.000 1.152 161 Y CA 2.594 60.492 58.100 -0.337 0.000 1.136 161 Y CB -0.692 37.740 38.460 -0.047 0.000 0.975 161 Y HN 0.203 nan 8.280 nan 0.000 0.498 162 T N -0.135 114.314 114.554 -0.176 0.000 2.720 162 T HA -0.215 4.130 4.350 -0.009 0.000 0.268 162 T C 1.982 176.474 174.700 -0.348 0.000 1.037 162 T CA 1.783 63.735 62.100 -0.247 0.000 1.144 162 T CB -0.761 68.056 68.868 -0.085 0.000 0.864 162 T HN 0.247 nan 8.240 nan 0.000 0.444 163 V N 1.337 121.032 119.914 -0.364 0.000 2.307 163 V HA -0.093 4.022 4.120 -0.009 0.000 0.245 163 V C 2.465 178.094 176.094 -0.775 0.000 1.045 163 V CA 1.436 63.421 62.300 -0.526 0.000 1.024 163 V CB -0.604 30.906 31.823 -0.521 0.000 0.651 163 V HN 0.451 nan 8.190 nan 0.000 0.449 164 L N -0.239 120.596 121.223 -0.647 0.000 2.093 164 L HA -0.196 4.139 4.340 -0.009 0.000 0.208 164 L C 2.551 179.197 176.870 -0.373 0.000 1.085 164 L CA 1.818 56.365 54.840 -0.488 0.000 0.755 164 L CB -0.659 41.159 42.059 -0.402 0.000 0.904 164 L HN 0.309 nan 8.230 nan 0.000 0.435 165 K N 0.569 120.648 120.400 -0.536 0.000 2.097 165 K HA -0.183 4.132 4.320 -0.009 0.000 0.206 165 K C 2.160 178.615 176.600 -0.241 0.000 1.049 165 K CA 1.322 57.348 56.287 -0.435 0.000 0.933 165 K CB -0.060 32.062 32.500 -0.629 0.000 0.717 165 K HN 0.265 nan 8.250 nan 0.000 0.442 166 A N 0.786 123.469 122.820 -0.229 0.000 1.902 166 A HA -0.127 4.188 4.320 -0.009 0.000 0.217 166 A C 1.876 179.485 177.584 0.042 0.000 1.181 166 A CA 1.119 53.096 52.037 -0.099 0.000 0.623 166 A CB -0.692 18.252 19.000 -0.094 0.000 0.818 166 A HN 0.315 nan 8.150 nan 0.000 0.443 167 F N 0.359 120.239 119.950 -0.116 0.000 2.091 167 F HA -0.163 4.358 4.527 -0.009 0.000 0.299 167 F C 2.237 177.939 175.800 -0.164 0.000 1.103 167 F CA 1.490 59.421 58.000 -0.116 0.000 1.228 167 F CB -0.927 38.132 39.000 0.099 0.000 0.984 167 F HN 0.301 nan 8.300 nan 0.000 0.477 168 K N 0.246 120.697 120.400 0.084 0.000 2.057 168 K HA -0.178 4.136 4.320 -0.009 0.000 0.207 168 K C 1.657 178.225 176.600 -0.054 0.000 1.049 168 K CA 1.839 58.124 56.287 -0.003 0.000 0.931 168 K CB -0.043 32.433 32.500 -0.040 0.000 0.714 168 K HN 0.282 nan 8.250 nan 0.000 0.440 169 E N -0.883 119.278 120.200 -0.066 0.000 2.431 169 E HA 0.038 4.383 4.350 -0.009 0.000 0.200 169 E C 0.704 177.257 176.600 -0.079 0.000 0.995 169 E CA 0.139 56.495 56.400 -0.072 0.000 0.915 169 E CB 0.677 30.333 29.700 -0.073 0.000 0.930 169 E HN 0.036 nan 8.360 nan 0.000 0.496 170 K N 1.276 121.620 120.400 -0.093 0.000 2.440 170 K HA 0.038 4.352 4.320 -0.009 0.000 0.206 170 K C -0.542 175.969 176.600 -0.148 0.000 1.025 170 K CA 0.013 56.242 56.287 -0.097 0.000 1.135 170 K CB 0.579 33.036 32.500 -0.072 0.000 0.856 170 K HN -0.025 nan 8.250 nan 0.000 0.502 171 D N 1.503 121.790 120.400 -0.189 0.000 2.697 171 D HA -0.121 4.514 4.640 -0.009 0.000 0.238 171 D C -1.527 174.568 176.300 -0.342 0.000 1.152 171 D CA 0.225 54.087 54.000 -0.231 0.000 0.666 171 D CB -0.016 40.699 40.800 -0.142 0.000 1.037 171 D HN 0.180 nan 8.370 nan 0.000 0.423 172 P HA -0.159 nan 4.420 nan 0.000 0.222 172 P C 0.981 177.872 177.300 -0.682 0.000 1.147 172 P CA 1.217 63.850 63.100 -0.779 0.000 0.790 172 P CB -0.062 30.762 31.700 -1.460 0.000 0.780 173 N N -0.390 117.978 118.700 -0.552 0.000 2.461 173 N HA 0.045 4.780 4.740 -0.009 0.000 0.188 173 N C 1.319 176.786 175.510 -0.072 0.000 1.134 173 N CA 0.770 53.738 53.050 -0.137 0.000 0.878 173 N CB -1.340 37.181 38.487 0.058 0.000 0.972 173 N HN 0.152 nan 8.380 nan 0.000 0.456 174 G N 1.040 109.768 108.800 -0.120 0.000 2.179 174 G HA2 -0.375 3.580 3.960 -0.009 0.000 0.257 174 G HA3 -0.375 3.580 3.960 -0.009 0.000 0.257 174 G C 0.457 175.332 174.900 -0.042 0.000 1.010 174 G CA 0.526 45.583 45.100 -0.073 0.000 0.736 174 G HN 0.742 nan 8.290 nan 0.000 0.513 175 N N -0.191 118.484 118.700 -0.042 0.000 2.230 175 N HA 0.396 5.131 4.740 -0.009 0.000 0.202 175 N C 1.632 177.127 175.510 -0.025 0.000 1.119 175 N CA 0.620 53.658 53.050 -0.020 0.000 0.851 175 N CB -0.030 38.455 38.487 -0.004 0.000 0.990 175 N HN 1.519 nan 8.380 nan 0.000 0.497 176 G N -0.282 108.495 108.800 -0.039 0.000 2.179 176 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.260 176 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.260 176 G C -0.242 174.638 174.900 -0.034 0.000 0.977 176 G CA 0.440 45.519 45.100 -0.034 0.000 0.641 176 G HN 0.497 nan 8.290 nan 0.000 0.533 177 K N -0.040 120.338 120.400 -0.037 0.000 2.259 177 K HA 0.707 5.022 4.320 -0.009 0.000 0.249 177 K C 0.183 176.756 176.600 -0.044 0.000 0.942 177 K CA -0.238 56.030 56.287 -0.031 0.000 0.816 177 K CB 1.962 34.452 32.500 -0.018 0.000 1.155 177 K HN 0.418 nan 8.250 nan 0.000 0.428 178 A N 2.800 125.598 122.820 -0.037 0.000 3.056 178 A HA 0.060 4.375 4.320 -0.009 0.000 0.274 178 A C 0.057 177.625 177.584 -0.027 0.000 1.661 178 A CA -0.198 51.813 52.037 -0.042 0.000 1.363 178 A CB -0.615 18.363 19.000 -0.037 0.000 1.139 178 A HN 0.756 nan 8.150 nan 0.000 0.598 179 D N -0.242 120.143 120.400 -0.025 0.000 2.433 179 D HA 0.078 4.712 4.640 -0.009 0.000 0.211 179 D C -0.088 176.227 176.300 0.026 0.000 1.114 179 D CA 0.013 54.014 54.000 0.003 0.000 0.837 179 D CB -0.033 40.775 40.800 0.012 0.000 0.984 179 D HN 0.404 nan 8.370 nan 0.000 0.505 180 E N 0.510 120.715 120.200 0.008 0.000 2.373 180 E HA 0.373 4.718 4.350 -0.009 0.000 0.267 180 E C -0.077 176.589 176.600 0.111 0.000 1.032 180 E CA 0.048 56.496 56.400 0.079 0.000 0.889 180 E CB 1.492 31.155 29.700 -0.061 0.000 0.984 180 E HN 0.233 nan 8.360 nan 0.000 0.425 181 I N 4.827 125.501 120.570 0.174 0.000 2.390 181 I HA 0.181 4.346 4.170 -0.009 0.000 0.283 181 I C -1.895 174.369 176.117 0.244 0.000 1.016 181 I CA -2.074 59.317 61.300 0.151 0.000 1.151 181 I CB 1.552 39.602 38.000 0.083 0.000 1.293 181 I HN 0.343 nan 8.210 nan 0.000 0.458 182 P HA -0.149 nan 4.420 nan 0.000 0.214 182 P C -0.010 177.556 177.300 0.443 0.000 1.163 182 P CA 1.305 64.671 63.100 0.443 0.000 0.883 182 P CB 0.236 32.128 31.700 0.320 0.000 0.788 183 F N 0.366 120.450 119.950 0.224 0.000 2.449 183 F HA 0.494 5.016 4.527 -0.009 0.000 0.342 183 F C -0.362 175.520 175.800 0.137 0.000 1.127 183 F CA -1.551 56.586 58.000 0.228 0.000 0.975 183 F CB 0.725 39.899 39.000 0.290 0.000 1.146 183 F HN -0.248 nan 8.300 nan 0.000 0.444 184 I N 2.808 123.102 120.570 -0.459 0.000 2.957 184 I HA 0.685 4.849 4.170 -0.009 0.000 0.310 184 I C -1.542 174.225 176.117 -0.584 0.000 1.063 184 I CA -0.828 60.235 61.300 -0.394 0.000 1.033 184 I CB 2.325 40.096 38.000 -0.382 0.000 1.230 184 I HN 0.648 nan 8.210 nan 0.000 0.447 185 N N 1.181 119.692 118.700 -0.316 0.000 2.516 185 N HA 0.396 5.130 4.740 -0.009 0.000 0.268 185 N C -0.072 175.372 175.510 -0.110 0.000 1.096 185 N CA -0.739 52.185 53.050 -0.210 0.000 0.954 185 N CB 2.054 40.495 38.487 -0.077 0.000 1.676 185 N HN 0.573 nan 8.380 nan 0.000 0.490 186 R N 0.271 120.738 120.500 -0.057 0.000 2.152 186 R HA -0.032 4.303 4.340 -0.009 0.000 0.232 186 R C -0.574 175.756 176.300 0.050 0.000 1.117 186 R CA 0.975 57.078 56.100 0.006 0.000 0.981 186 R CB -0.094 30.253 30.300 0.080 0.000 0.870 186 R HN 0.556 nan 8.270 nan 0.000 0.451 187 D N -0.143 120.304 120.400 0.077 0.000 2.381 187 D HA 0.147 4.782 4.640 -0.009 0.000 0.235 187 D C -1.979 174.261 176.300 -0.099 0.000 1.068 187 D CA -1.837 52.209 54.000 0.076 0.000 0.832 187 D CB 1.894 42.861 40.800 0.279 0.000 1.101 187 D HN -0.219 nan 8.370 nan 0.000 0.515 188 P HA -0.180 nan 4.420 nan 0.000 0.217 188 P C 0.863 177.821 177.300 -0.569 0.000 1.151 188 P CA 1.262 64.133 63.100 -0.383 0.000 0.849 188 P CB 0.454 32.090 31.700 -0.106 0.000 0.787 189 E N -0.814 119.062 120.200 -0.541 0.000 2.338 189 E HA -0.148 4.196 4.350 -0.009 0.000 0.197 189 E C 1.760 178.131 176.600 -0.381 0.000 1.007 189 E CA 0.660 56.661 56.400 -0.665 0.000 0.849 189 E CB -0.597 28.198 29.700 -1.508 0.000 0.774 189 E HN 0.317 nan 8.360 nan 0.000 0.506 190 E N 0.094 120.177 120.200 -0.195 0.000 2.347 190 E HA -0.088 4.257 4.350 -0.009 0.000 0.196 190 E C 1.983 178.599 176.600 0.027 0.000 1.008 190 E CA 0.262 56.731 56.400 0.115 0.000 0.852 190 E CB -0.040 29.835 29.700 0.293 0.000 0.783 190 E HN 0.166 nan 8.360 nan 0.000 0.505 191 V N 0.256 120.040 119.914 -0.217 0.000 2.407 191 V HA -0.221 3.893 4.120 -0.009 0.000 0.248 191 V C 1.817 177.803 176.094 -0.180 0.000 1.055 191 V CA 1.439 63.584 62.300 -0.258 0.000 1.049 191 V CB -0.429 31.096 31.823 -0.496 0.000 0.662 191 V HN 0.199 nan 8.190 nan 0.000 0.455 192 F N -0.278 119.660 119.950 -0.020 0.000 2.234 192 F HA -0.082 4.440 4.527 -0.009 0.000 0.299 192 F C 2.581 178.410 175.800 0.049 0.000 1.087 192 F CA 1.361 59.392 58.000 0.052 0.000 1.340 192 F CB -0.282 38.858 39.000 0.234 0.000 1.031 192 F HN -0.000 nan 8.300 nan 0.000 0.500 193 R N 1.052 121.692 120.500 0.233 0.000 2.237 193 R HA -0.084 4.251 4.340 -0.009 0.000 0.219 193 R C 1.868 178.109 176.300 -0.098 0.000 1.080 193 R CA 0.462 56.654 56.100 0.155 0.000 0.995 193 R CB -0.265 30.160 30.300 0.209 0.000 0.875 193 R HN 0.373 nan 8.270 nan 0.000 0.462 194 L N 0.816 121.898 121.223 -0.235 0.000 2.450 194 L HA -0.118 4.217 4.340 -0.009 0.000 0.224 194 L C 2.160 178.791 176.870 -0.399 0.000 1.149 194 L CA 0.571 55.048 54.840 -0.604 0.000 0.816 194 L CB -0.301 41.445 42.059 -0.522 0.000 0.932 194 L HN 0.160 nan 8.230 nan 0.000 0.449 195 V N -3.690 116.137 119.914 -0.146 0.000 3.078 195 V HA -0.136 3.979 4.120 -0.009 0.000 0.265 195 V C 1.985 178.075 176.094 -0.006 0.000 1.122 195 V CA 1.441 63.721 62.300 -0.034 0.000 1.141 195 V CB -0.761 30.938 31.823 -0.206 0.000 0.735 195 V HN 0.405 nan 8.190 nan 0.000 0.498 196 N N 0.930 119.593 118.700 -0.061 0.000 2.272 196 N HA -0.094 4.640 4.740 -0.009 0.000 0.185 196 N C 1.361 176.736 175.510 -0.225 0.000 1.014 196 N CA 1.535 54.593 53.050 0.014 0.000 0.870 196 N CB -0.571 38.012 38.487 0.161 0.000 0.975 196 N HN 0.557 nan 8.380 nan 0.000 0.433 197 F N -0.742 118.884 119.950 -0.540 0.000 2.269 197 F HA -0.061 4.461 4.527 -0.009 0.000 0.301 197 F C 1.359 176.420 175.800 -1.230 0.000 1.082 197 F CA 0.054 57.425 58.000 -1.049 0.000 1.360 197 F CB -0.539 37.482 39.000 -1.632 0.000 1.041 197 F HN 0.206 nan 8.300 nan 0.000 0.512 198 W N 0.061 121.191 121.300 -0.282 0.000 3.015 198 W HA 0.429 5.083 4.660 -0.009 0.000 0.429 198 W C 1.280 177.627 176.519 -0.286 0.000 0.976 198 W CA 0.474 57.617 57.345 -0.337 0.000 2.086 198 W CB -0.305 28.930 29.460 -0.375 0.000 1.125 198 W HN 0.215 nan 8.180 nan 0.000 0.721 199 G N 1.206 109.824 108.800 -0.304 0.000 2.143 199 G HA2 -0.117 3.838 3.960 -0.009 0.000 0.248 199 G HA3 -0.117 3.838 3.960 -0.009 0.000 0.248 199 G C 0.140 175.085 174.900 0.075 0.000 0.991 199 G CA 0.176 45.077 45.100 -0.331 0.000 0.689 199 G HN 0.405 nan 8.290 nan 0.000 0.522 200 A N -0.137 122.772 122.820 0.149 0.000 2.340 200 A HA 0.880 5.195 4.320 -0.009 0.000 0.331 200 A C 0.493 178.284 177.584 0.345 0.000 1.140 200 A CA -0.692 51.498 52.037 0.255 0.000 0.801 200 A CB 1.077 20.167 19.000 0.150 0.000 1.234 200 A HN 0.279 nan 8.150 nan 0.000 0.469 201 R N 0.876 121.505 120.500 0.217 0.000 2.560 201 R HA 0.351 4.685 4.340 -0.009 0.000 0.270 201 R C 1.030 177.454 176.300 0.207 0.000 1.074 201 R CA 0.488 56.617 56.100 0.048 0.000 1.140 201 R CB 1.060 31.047 30.300 -0.521 0.000 1.073 201 R HN 0.910 nan 8.270 nan 0.000 0.527 202 S N -1.484 114.351 115.700 0.226 0.000 2.554 202 S HA 0.078 4.543 4.470 -0.009 0.000 0.227 202 S C 0.520 175.339 174.600 0.364 0.000 1.050 202 S CA 0.053 58.483 58.200 0.384 0.000 0.927 202 S CB 0.628 64.111 63.200 0.471 0.000 0.859 202 S HN 0.635 nan 8.310 nan 0.000 0.494 203 T N -0.736 113.949 114.554 0.220 0.000 2.977 203 T HA 0.507 4.851 4.350 -0.009 0.000 0.345 203 T C 0.438 175.208 174.700 0.117 0.000 1.562 203 T CA 0.069 62.289 62.100 0.201 0.000 1.090 203 T CB 0.969 70.044 68.868 0.344 0.000 1.383 203 T HN 0.186 nan 8.240 nan 0.000 0.484 204 G N 1.546 110.439 108.800 0.155 0.000 2.813 204 G HA2 0.426 4.380 3.960 -0.009 0.000 0.209 204 G HA3 0.426 4.380 3.960 -0.009 0.000 0.209 204 G C 0.564 175.604 174.900 0.234 0.000 1.150 204 G CA 0.755 45.972 45.100 0.195 0.000 0.785 204 G HN 1.388 nan 8.290 nan 0.000 0.535 205 S N -2.054 113.772 115.700 0.210 0.000 2.724 205 S HA 0.228 4.693 4.470 -0.009 0.000 0.278 205 S C 0.522 175.172 174.600 0.083 0.000 1.190 205 S CA -0.239 58.061 58.200 0.165 0.000 0.860 205 S CB 0.582 63.912 63.200 0.216 0.000 1.206 205 S HN -0.044 nan 8.310 nan 0.000 0.507 206 N N 0.194 118.910 118.700 0.026 0.000 2.443 206 N HA -0.051 4.684 4.740 -0.009 0.000 0.184 206 N C -0.170 175.237 175.510 -0.172 0.000 1.037 206 N CA 0.946 53.940 53.050 -0.093 0.000 0.896 206 N CB -0.200 38.271 38.487 -0.027 0.000 0.959 206 N HN 0.676 nan 8.380 nan 0.000 0.442 207 T N 1.251 115.806 114.554 0.001 0.000 2.834 207 T HA 0.023 4.368 4.350 -0.009 0.000 0.298 207 T C -0.296 174.483 174.700 0.133 0.000 0.966 207 T CA -0.195 61.942 62.100 0.062 0.000 1.141 207 T CB 0.138 69.131 68.868 0.209 0.000 0.905 207 T HN 0.125 nan 8.240 nan 0.000 0.535 208 W N 3.378 124.835 121.300 0.263 0.000 2.170 208 W HA 0.213 4.869 4.660 -0.007 0.000 0.342 208 W C 1.235 177.901 176.519 0.245 0.000 1.294 208 W CA -0.838 56.668 57.345 0.268 0.000 1.246 208 W CB -0.045 29.586 29.460 0.286 0.000 1.156 208 W HN 0.675 nan 8.180 nan 0.000 0.572 209 M N 1.289 121.206 119.600 0.528 0.000 2.302 209 M HA -0.269 4.206 4.480 -0.009 0.000 0.200 209 M C -0.593 175.928 176.300 0.369 0.000 0.366 209 M CA 0.602 56.098 55.300 0.327 0.000 0.440 209 M CB -1.309 31.362 32.600 0.118 0.000 1.475 209 M HN 0.403 nan 8.290 nan 0.000 0.905 210 D N -0.276 120.288 120.400 0.275 0.000 2.312 210 D HA 0.481 5.116 4.640 -0.009 0.000 0.248 210 D C -0.026 176.253 176.300 -0.035 0.000 1.086 210 D CA -0.133 54.013 54.000 0.244 0.000 0.948 210 D CB 0.636 41.660 40.800 0.374 0.000 1.162 210 D HN 0.109 nan 8.370 nan 0.000 0.446 211 F N 0.977 120.963 119.950 0.060 0.000 2.532 211 F HA 0.189 4.710 4.527 -0.009 0.000 0.323 211 F C 0.477 175.997 175.800 -0.467 0.000 1.234 211 F CA 0.204 58.030 58.000 -0.289 0.000 1.323 211 F CB 0.154 38.841 39.000 -0.522 0.000 1.183 211 F HN 0.262 nan 8.300 nan 0.000 0.589 212 Y N -2.314 117.735 120.300 -0.419 0.000 2.644 212 Y HA 0.793 5.337 4.550 -0.010 0.000 0.338 212 Y C -1.772 173.900 175.900 -0.379 0.000 1.119 212 Y CA -1.910 55.950 58.100 -0.401 0.000 1.060 212 Y CB 0.596 38.965 38.460 -0.152 0.000 1.294 212 Y HN 0.280 nan 8.280 nan 0.000 0.472 213 V N 1.492 121.293 119.914 -0.188 0.000 2.555 213 V HA 0.518 4.633 4.120 -0.009 0.000 0.302 213 V C -1.003 175.038 176.094 -0.087 0.000 1.038 213 V CA -0.716 61.425 62.300 -0.265 0.000 0.887 213 V CB 1.535 33.243 31.823 -0.192 0.000 0.991 213 V HN 0.834 nan 8.190 nan 0.000 0.434 214 E N 3.730 123.832 120.200 -0.162 0.000 2.265 214 E HA 0.377 4.722 4.350 -0.009 0.000 0.262 214 E C -0.099 176.462 176.600 -0.064 0.000 0.889 214 E CA -0.581 55.802 56.400 -0.029 0.000 0.789 214 E CB 0.853 30.590 29.700 0.062 0.000 1.221 214 E HN 0.723 nan 8.360 nan 0.000 0.414 215 N N 3.738 122.422 118.700 -0.026 0.000 2.714 215 N HA -0.252 4.483 4.740 -0.009 0.000 0.252 215 N C 0.490 175.974 175.510 -0.044 0.000 1.014 215 N CA 1.945 54.987 53.050 -0.015 0.000 0.735 215 N CB -1.104 37.386 38.487 0.004 0.000 0.924 215 N HN 0.962 nan 8.380 nan 0.000 0.540 216 G N -1.439 107.308 108.800 -0.088 0.000 2.179 216 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.260 216 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.260 216 G C -0.285 174.435 174.900 -0.300 0.000 0.977 216 G CA 0.742 45.784 45.100 -0.098 0.000 0.641 216 G HN 0.475 nan 8.290 nan 0.000 0.533 217 K N 0.599 120.809 120.400 -0.317 0.000 2.376 217 K HA 0.537 4.852 4.320 -0.009 0.000 0.257 217 K C 0.360 176.713 176.600 -0.413 0.000 0.939 217 K CA -1.020 55.080 56.287 -0.312 0.000 0.809 217 K CB 1.704 34.107 32.500 -0.163 0.000 1.121 217 K HN 0.114 nan 8.250 nan 0.000 0.425 218 I N 3.181 123.496 120.570 -0.424 0.000 2.618 218 I HA 0.053 4.218 4.170 -0.009 0.000 0.284 218 I C 0.587 176.508 176.117 -0.326 0.000 1.146 218 I CA 0.368 61.420 61.300 -0.414 0.000 1.425 218 I CB -0.132 37.665 38.000 -0.339 0.000 1.383 218 I HN 0.309 nan 8.210 nan 0.000 0.562 219 K N 5.195 125.327 120.400 -0.447 0.000 2.385 219 K HA 0.408 4.722 4.320 -0.009 0.000 0.248 219 K C -0.614 175.924 176.600 -0.104 0.000 0.955 219 K CA -0.844 55.244 56.287 -0.331 0.000 0.816 219 K CB 2.612 34.700 32.500 -0.687 0.000 1.250 219 K HN 0.482 nan 8.250 nan 0.000 0.434 220 H N 2.778 121.944 119.070 0.161 0.000 2.476 220 H HA 0.171 4.722 4.556 -0.010 0.000 0.328 220 H C -2.102 173.418 175.328 0.320 0.000 1.073 220 H CA -2.101 54.076 56.048 0.214 0.000 1.229 220 H CB 1.875 31.828 29.762 0.318 0.000 1.432 220 H HN 0.262 nan 8.280 nan 0.000 0.477 221 P HA -0.166 nan 4.420 nan 0.000 0.216 221 P C 0.998 178.415 177.300 0.194 0.000 1.150 221 P CA 1.182 64.436 63.100 0.258 0.000 0.843 221 P CB -0.001 31.796 31.700 0.160 0.000 0.787 222 F N -1.032 118.908 119.950 -0.016 0.000 2.748 222 F HA 0.116 4.639 4.527 -0.008 0.000 0.299 222 F C 2.166 178.025 175.800 0.100 0.000 1.154 222 F CA 0.482 58.252 58.000 -0.382 0.000 1.446 222 F CB -0.986 37.818 39.000 -0.327 0.000 1.112 222 F HN -0.092 nan 8.300 nan 0.000 0.584 223 A N -1.540 121.499 122.820 0.364 0.000 2.267 223 A HA 0.107 4.422 4.320 -0.009 0.000 0.213 223 A C 0.963 178.894 177.584 0.579 0.000 1.192 223 A CA 0.101 52.321 52.037 0.306 0.000 0.851 223 A CB -0.138 18.915 19.000 0.089 0.000 0.881 223 A HN -0.046 nan 8.150 nan 0.000 0.494 224 E N -0.069 120.469 120.200 0.563 0.000 2.331 224 E HA 0.239 4.584 4.350 -0.009 0.000 0.272 224 E C 1.134 177.998 176.600 0.440 0.000 1.036 224 E CA -0.247 56.441 56.400 0.481 0.000 0.864 224 E CB 1.540 31.480 29.700 0.400 0.000 1.035 224 E HN 0.008 nan 8.360 nan 0.000 0.408 225 V N 2.648 122.728 119.914 0.278 0.000 2.469 225 V HA -0.308 3.806 4.120 -0.009 0.000 0.251 225 V C 2.088 178.101 176.094 -0.134 0.000 1.064 225 V CA 2.363 64.633 62.300 -0.049 0.000 1.066 225 V CB -0.679 31.137 31.823 -0.012 0.000 0.667 225 V HN 0.774 nan 8.190 nan 0.000 0.461 226 A N -0.893 121.952 122.820 0.040 0.000 2.019 226 A HA -0.226 4.088 4.320 -0.009 0.000 0.219 226 A C 2.077 179.647 177.584 -0.022 0.000 1.164 226 A CA 1.814 53.864 52.037 0.022 0.000 0.644 226 A CB -0.648 18.424 19.000 0.121 0.000 0.805 226 A HN 0.541 nan 8.150 nan 0.000 0.449 227 F N 0.436 120.330 119.950 -0.093 0.000 2.163 227 F HA -0.084 4.438 4.527 -0.008 0.000 0.297 227 F C 2.253 177.831 175.800 -0.371 0.000 1.094 227 F CA 2.020 59.932 58.000 -0.147 0.000 1.290 227 F CB -0.043 38.945 39.000 -0.021 0.000 1.017 227 F HN 0.188 nan 8.300 nan 0.000 0.483 228 K N 0.220 120.296 120.400 -0.540 0.000 2.032 228 K HA -0.220 4.094 4.320 -0.009 0.000 0.209 228 K C 1.615 177.778 176.600 -0.729 0.000 1.048 228 K CA 2.169 57.853 56.287 -1.006 0.000 0.927 228 K CB -0.374 31.055 32.500 -1.785 0.000 0.712 228 K HN 0.215 nan 8.250 nan 0.000 0.441 229 D N -0.516 119.555 120.400 -0.549 0.000 2.183 229 D HA -0.077 4.558 4.640 -0.009 0.000 0.203 229 D C 1.823 177.891 176.300 -0.386 0.000 0.969 229 D CA 1.248 54.994 54.000 -0.423 0.000 0.842 229 D CB -0.304 40.334 40.800 -0.271 0.000 0.957 229 D HN 0.495 nan 8.370 nan 0.000 0.484 230 G N 0.777 109.361 108.800 -0.361 0.000 2.403 230 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.216 230 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.216 230 G C 1.624 176.201 174.900 -0.537 0.000 1.154 230 G CA 0.074 44.975 45.100 -0.332 0.000 0.784 230 G HN 0.201 nan 8.290 nan 0.000 0.538 231 I N 0.648 120.806 120.570 -0.686 0.000 2.546 231 I HA 0.043 4.207 4.170 -0.009 0.000 0.255 231 I C 2.525 178.350 176.117 -0.486 0.000 1.163 231 I CA 0.893 61.824 61.300 -0.616 0.000 1.457 231 I CB -0.089 37.504 38.000 -0.679 0.000 1.092 231 I HN 0.051 nan 8.210 nan 0.000 0.434 232 K N -0.645 119.419 120.400 -0.561 0.000 2.063 232 K HA -0.202 4.112 4.320 -0.009 0.000 0.208 232 K C 2.110 178.348 176.600 -0.603 0.000 1.048 232 K CA 1.368 57.333 56.287 -0.536 0.000 0.928 232 K CB -0.411 31.728 32.500 -0.602 0.000 0.713 232 K HN 0.466 nan 8.250 nan 0.000 0.442 233 H N 0.153 118.741 119.070 -0.803 0.000 2.357 233 H HA -0.050 4.500 4.556 -0.009 0.000 0.301 233 H C 2.316 177.055 175.328 -0.981 0.000 1.082 233 H CA 1.177 56.532 56.048 -1.155 0.000 1.342 233 H CB -0.094 28.195 29.762 -2.455 0.000 1.389 233 H HN -0.056 nan 8.280 nan 0.000 0.511 234 V N 1.289 120.794 119.914 -0.681 0.000 2.332 234 V HA -0.264 3.851 4.120 -0.009 0.000 0.248 234 V C 2.847 178.909 176.094 -0.053 0.000 1.055 234 V CA 1.589 63.701 62.300 -0.313 0.000 1.038 234 V CB -1.026 30.670 31.823 -0.212 0.000 0.651 234 V HN 0.452 nan 8.190 nan 0.000 0.450 235 A N -0.496 122.270 122.820 -0.090 0.000 1.933 235 A HA -0.309 4.006 4.320 -0.009 0.000 0.218 235 A C 2.181 179.838 177.584 0.121 0.000 1.175 235 A CA 2.224 54.286 52.037 0.042 0.000 0.628 235 A CB -0.513 18.467 19.000 -0.032 0.000 0.814 235 A HN 0.558 nan 8.150 nan 0.000 0.444 236 Q N -1.227 118.590 119.800 0.028 0.000 2.079 236 Q HA -0.165 4.170 4.340 -0.009 0.000 0.200 236 Q C 1.676 177.885 176.000 0.349 0.000 0.974 236 Q CA 1.889 57.771 55.803 0.131 0.000 0.840 236 Q CB -0.425 28.337 28.738 0.040 0.000 0.898 236 Q HN 0.717 nan 8.270 nan 0.000 0.430 237 W N -0.437 120.928 121.300 0.108 0.000 2.363 237 W HA -0.138 4.517 4.660 -0.009 0.000 0.296 237 W C 2.147 178.767 176.519 0.169 0.000 1.212 237 W CA 0.990 58.447 57.345 0.185 0.000 1.260 237 W CB -1.246 28.352 29.460 0.230 0.000 1.131 237 W HN 0.322 nan 8.180 nan 0.000 0.530 238 Y N 1.329 121.808 120.300 0.300 0.000 2.145 238 Y HA -0.278 4.267 4.550 -0.009 0.000 0.286 238 Y C 2.664 178.657 175.900 0.155 0.000 1.145 238 Y CA 2.744 60.965 58.100 0.202 0.000 1.148 238 Y CB -0.582 37.979 38.460 0.169 0.000 0.981 238 Y HN -0.102 nan 8.280 nan 0.000 0.507 239 K N 0.416 120.971 120.400 0.258 0.000 2.059 239 K HA -0.255 4.060 4.320 -0.009 0.000 0.212 239 K C 1.645 178.271 176.600 0.044 0.000 1.050 239 K CA 2.293 58.662 56.287 0.135 0.000 0.927 239 K CB -0.234 32.353 32.500 0.145 0.000 0.714 239 K HN 0.483 nan 8.250 nan 0.000 0.447 240 E N -1.268 118.981 120.200 0.082 0.000 2.511 240 E HA 0.008 4.353 4.350 -0.009 0.000 0.196 240 E C 0.699 177.288 176.600 -0.018 0.000 1.066 240 E CA 0.415 56.840 56.400 0.042 0.000 0.871 240 E CB 0.274 30.026 29.700 0.087 0.000 0.863 240 E HN 0.643 nan 8.360 nan 0.000 0.520 241 G N 1.159 109.925 108.800 -0.057 0.000 2.143 241 G HA2 -0.294 3.660 3.960 -0.009 0.000 0.249 241 G HA3 -0.294 3.660 3.960 -0.009 0.000 0.249 241 G C 0.812 175.695 174.900 -0.028 0.000 0.981 241 G CA 0.269 45.317 45.100 -0.087 0.000 0.665 241 G HN 0.278 nan 8.290 nan 0.000 0.528 242 L N -0.597 120.629 121.223 0.005 0.000 2.240 242 L HA 0.304 4.639 4.340 -0.009 0.000 0.211 242 L C 1.526 178.507 176.870 0.185 0.000 1.106 242 L CA 0.718 55.568 54.840 0.015 0.000 0.793 242 L CB -0.117 41.835 42.059 -0.179 0.000 0.927 242 L HN 0.288 nan 8.230 nan 0.000 0.446 243 I N 0.232 120.940 120.570 0.230 0.000 2.359 243 I HA 0.077 4.242 4.170 -0.009 0.000 0.294 243 I C 0.060 176.287 176.117 0.184 0.000 0.987 243 I CA -0.780 60.719 61.300 0.332 0.000 1.225 243 I CB 1.313 39.566 38.000 0.422 0.000 1.366 243 I HN -0.087 nan 8.210 nan 0.000 0.466 244 D N 9.297 129.819 120.400 0.204 0.000 2.662 244 D HA -0.069 4.565 4.640 -0.009 0.000 0.233 244 D C -1.416 174.947 176.300 0.105 0.000 1.129 244 D CA -1.056 53.007 54.000 0.104 0.000 0.851 244 D CB 0.955 41.799 40.800 0.074 0.000 1.152 244 D HN 0.239 nan 8.370 nan 0.000 0.507 245 P HA -0.135 nan 4.420 nan 0.000 0.219 245 P C 0.316 177.770 177.300 0.256 0.000 1.146 245 P CA 1.016 64.129 63.100 0.021 0.000 0.808 245 P CB 0.267 31.940 31.700 -0.045 0.000 0.779 246 E N -0.870 119.421 120.200 0.152 0.000 2.368 246 E HA 0.100 4.445 4.350 -0.009 0.000 0.188 246 E C 1.582 178.245 176.600 0.104 0.000 1.061 246 E CA -0.381 56.103 56.400 0.140 0.000 0.933 246 E CB -0.455 29.287 29.700 0.071 0.000 1.091 246 E HN 0.317 nan 8.360 nan 0.000 0.458 247 I N -0.281 120.344 120.570 0.090 0.000 2.454 247 I HA -0.247 3.918 4.170 -0.009 0.000 0.254 247 I C 1.305 177.252 176.117 -0.284 0.000 1.156 247 I CA 1.112 62.343 61.300 -0.114 0.000 1.433 247 I CB 0.010 37.907 38.000 -0.172 0.000 1.082 247 I HN -0.018 nan 8.210 nan 0.000 0.432 248 F N -0.649 119.320 119.950 0.032 0.000 2.780 248 F HA -0.004 4.518 4.527 -0.009 0.000 0.299 248 F C 2.056 177.876 175.800 0.032 0.000 1.146 248 F CA 0.664 58.674 58.000 0.017 0.000 1.428 248 F CB -0.035 38.977 39.000 0.019 0.000 1.115 248 F HN -0.033 nan 8.300 nan 0.000 0.583 249 T N -1.870 112.776 114.554 0.154 0.000 2.989 249 T HA 0.065 4.410 4.350 -0.009 0.000 0.250 249 T C 1.962 176.688 174.700 0.044 0.000 0.981 249 T CA -0.091 62.069 62.100 0.101 0.000 0.980 249 T CB 0.300 69.233 68.868 0.109 0.000 1.133 249 T HN 0.045 nan 8.240 nan 0.000 0.489 250 R N 1.283 121.797 120.500 0.024 0.000 2.062 250 R HA -0.023 4.312 4.340 -0.009 0.000 0.231 250 R C 0.722 177.013 176.300 -0.016 0.000 1.136 250 R CA 1.446 57.544 56.100 -0.004 0.000 0.948 250 R CB 0.055 30.341 30.300 -0.023 0.000 0.845 250 R HN 0.172 nan 8.270 nan 0.000 0.430 251 K N -2.654 117.734 120.400 -0.021 0.000 1.957 251 K HA -0.291 4.023 4.320 -0.009 0.000 0.155 251 K C 1.172 177.767 176.600 -0.008 0.000 1.342 251 K CA 1.119 57.399 56.287 -0.011 0.000 0.382 251 K CB -1.710 30.787 32.500 -0.005 0.000 0.664 251 K HN 0.291 nan 8.250 nan 0.000 0.799 252 A N 1.285 124.102 122.820 -0.004 0.000 1.972 252 A HA -0.147 4.168 4.320 -0.009 0.000 0.219 252 A C 1.585 179.194 177.584 0.043 0.000 1.169 252 A CA 1.742 53.797 52.037 0.030 0.000 0.635 252 A CB -0.344 18.660 19.000 0.005 0.000 0.810 252 A HN 0.385 nan 8.150 nan 0.000 0.446 253 R N -0.217 120.290 120.500 0.013 0.000 2.515 253 R HA 0.239 4.574 4.340 -0.009 0.000 0.294 253 R C 1.195 177.466 176.300 -0.049 0.000 1.021 253 R CA 0.384 56.493 56.100 0.016 0.000 1.081 253 R CB -0.002 30.312 30.300 0.025 0.000 1.263 253 R HN 0.429 nan 8.270 nan 0.000 0.557 254 S N 1.362 117.008 115.700 -0.091 0.000 2.383 254 S HA -0.151 4.314 4.470 -0.009 0.000 0.229 254 S C 1.837 176.236 174.600 -0.335 0.000 1.030 254 S CA 1.349 59.440 58.200 -0.182 0.000 1.002 254 S CB 0.011 63.095 63.200 -0.193 0.000 0.829 254 S HN 0.422 nan 8.310 nan 0.000 0.467 255 R N 0.743 121.013 120.500 -0.384 0.000 2.062 255 R HA -0.016 4.319 4.340 -0.009 0.000 0.229 255 R C 2.348 178.370 176.300 -0.463 0.000 1.128 255 R CA 1.237 56.911 56.100 -0.710 0.000 0.960 255 R CB -0.288 29.498 30.300 -0.856 0.000 0.855 255 R HN 0.304 nan 8.270 nan 0.000 0.432 256 E N 0.944 121.084 120.200 -0.101 0.000 2.097 256 E HA -0.222 4.123 4.350 -0.009 0.000 0.196 256 E C 2.062 178.663 176.600 0.001 0.000 1.000 256 E CA 1.479 57.947 56.400 0.112 0.000 0.804 256 E CB -0.025 29.763 29.700 0.147 0.000 0.740 256 E HN 0.343 nan 8.360 nan 0.000 0.454 257 Q N -0.631 119.128 119.800 -0.068 0.000 2.016 257 Q HA -0.113 4.222 4.340 -0.009 0.000 0.200 257 Q C 2.399 178.349 176.000 -0.084 0.000 0.978 257 Q CA 2.030 57.795 55.803 -0.062 0.000 0.833 257 Q CB -0.178 28.518 28.738 -0.070 0.000 0.895 257 Q HN 0.484 nan 8.270 nan 0.000 0.427 258 T N -2.117 112.313 114.554 -0.205 0.000 2.976 258 T HA 0.024 4.369 4.350 -0.009 0.000 0.257 258 T C 1.678 176.310 174.700 -0.113 0.000 1.051 258 T CA 0.463 62.440 62.100 -0.205 0.000 1.141 258 T CB -0.485 68.183 68.868 -0.333 0.000 0.881 258 T HN 0.176 nan 8.240 nan 0.000 0.461 259 F N 1.851 121.734 119.950 -0.111 0.000 2.206 259 F HA 0.215 4.736 4.527 -0.009 0.000 0.298 259 F C 2.966 178.717 175.800 -0.081 0.000 1.090 259 F CA 0.313 58.280 58.000 -0.055 0.000 1.323 259 F CB -0.511 38.407 39.000 -0.137 0.000 1.028 259 F HN 0.326 nan 8.300 nan 0.000 0.492 260 G N -0.357 108.494 108.800 0.085 0.000 2.442 260 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.219 260 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.219 260 G C 1.169 176.096 174.900 0.045 0.000 1.141 260 G CA 0.857 45.978 45.100 0.036 0.000 0.763 260 G HN 0.392 nan 8.290 nan 0.000 0.554 261 N N 0.180 118.918 118.700 0.062 0.000 2.276 261 N HA -0.050 4.685 4.740 -0.009 0.000 0.212 261 N C 0.510 176.099 175.510 0.132 0.000 1.127 261 N CA 0.032 53.127 53.050 0.074 0.000 0.834 261 N CB -0.108 38.409 38.487 0.050 0.000 1.014 261 N HN 0.035 nan 8.380 nan 0.000 0.491 262 N N 1.138 119.953 118.700 0.192 0.000 2.727 262 N HA -0.187 4.547 4.740 -0.009 0.000 0.249 262 N C 0.337 176.084 175.510 0.395 0.000 1.048 262 N CA 0.826 54.060 53.050 0.307 0.000 0.714 262 N CB -1.412 37.253 38.487 0.297 0.000 0.959 262 N HN 0.700 nan 8.380 nan 0.000 0.544 263 I N -4.506 116.244 120.570 0.301 0.000 4.240 263 I HA 0.460 4.625 4.170 -0.009 0.000 0.331 263 I C 0.934 177.238 176.117 0.312 0.000 1.381 263 I CA -0.226 61.273 61.300 0.332 0.000 1.136 263 I CB 0.722 38.819 38.000 0.160 0.000 1.137 263 I HN 0.108 nan 8.210 nan 0.000 0.411 264 G N 0.697 109.589 108.800 0.153 0.000 2.356 264 G HA2 0.513 4.468 3.960 -0.009 0.000 0.322 264 G HA3 0.513 4.468 3.960 -0.009 0.000 0.322 264 G C 0.494 175.358 174.900 -0.060 0.000 1.125 264 G CA -0.076 45.048 45.100 0.040 0.000 0.885 264 G HN 0.190 nan 8.290 nan 0.000 0.467 265 G N 0.444 109.277 108.800 0.056 0.000 2.762 265 G HA2 0.380 4.334 3.960 -0.009 0.000 0.209 265 G HA3 0.380 4.334 3.960 -0.009 0.000 0.209 265 G C 0.301 175.330 174.900 0.215 0.000 1.134 265 G CA 0.229 45.292 45.100 -0.061 0.000 0.781 265 G HN 0.601 nan 8.290 nan 0.000 0.528 266 M N 0.787 120.575 119.600 0.314 0.000 2.523 266 M HA 0.430 4.905 4.480 -0.009 0.000 0.287 266 M C -1.505 174.896 176.300 0.169 0.000 1.160 266 M CA -0.429 55.092 55.300 0.367 0.000 0.902 266 M CB 2.050 34.984 32.600 0.556 0.000 1.752 266 M HN 0.180 nan 8.290 nan 0.000 0.504 267 T N -1.302 113.382 114.554 0.217 0.000 2.754 267 T HA 0.526 4.871 4.350 -0.009 0.000 0.296 267 T C -1.636 173.253 174.700 0.316 0.000 1.205 267 T CA -0.673 61.393 62.100 -0.056 0.000 1.009 267 T CB 1.867 70.719 68.868 -0.026 0.000 1.368 267 T HN 0.840 nan 8.240 nan 0.000 0.509 268 H N 0.802 119.928 119.070 0.093 0.000 3.078 268 H HA 0.544 5.094 4.556 -0.009 0.000 0.319 268 H C -1.860 173.475 175.328 0.010 0.000 0.995 268 H CA -0.309 55.773 56.048 0.055 0.000 1.417 268 H CB 1.189 30.980 29.762 0.048 0.000 1.598 268 H HN 0.789 nan 8.280 nan 0.000 0.515 269 D N 3.269 123.481 120.400 -0.312 0.000 2.713 269 D HA 0.076 4.711 4.640 -0.009 0.000 0.306 269 D C -0.934 175.235 176.300 -0.219 0.000 1.299 269 D CA -0.482 53.426 54.000 -0.154 0.000 0.823 269 D CB 1.136 41.937 40.800 0.002 0.000 1.353 269 D HN 0.288 nan 8.370 nan 0.000 0.447 270 W N 1.338 122.549 121.300 -0.149 0.000 2.210 270 W HA 0.199 4.853 4.660 -0.010 0.000 0.330 270 W C 1.391 177.878 176.519 -0.053 0.000 1.334 270 W CA -0.226 57.072 57.345 -0.078 0.000 1.227 270 W CB -0.050 29.459 29.460 0.082 0.000 1.178 270 W HN 0.318 nan 8.180 nan 0.000 0.560 271 F N 2.163 122.288 119.950 0.291 0.000 2.102 271 F HA -0.231 4.291 4.527 -0.010 0.000 0.298 271 F C 2.277 178.211 175.800 0.224 0.000 1.105 271 F CA 2.074 60.273 58.000 0.330 0.000 1.239 271 F CB -1.166 37.948 39.000 0.191 0.000 0.991 271 F HN 0.498 nan 8.300 nan 0.000 0.474 272 A N -0.071 122.934 122.820 0.308 0.000 1.855 272 A HA -0.189 4.125 4.320 -0.009 0.000 0.215 272 A C 2.354 180.085 177.584 0.245 0.000 1.191 272 A CA 2.193 54.274 52.037 0.073 0.000 0.613 272 A CB -1.295 17.397 19.000 -0.513 0.000 0.829 272 A HN 0.391 nan 8.150 nan 0.000 0.442 273 S N -1.196 114.730 115.700 0.377 0.000 2.428 273 S HA -0.102 4.363 4.470 -0.009 0.000 0.230 273 S C 1.772 176.552 174.600 0.300 0.000 1.014 273 S CA 1.746 60.184 58.200 0.397 0.000 0.957 273 S CB -0.942 62.482 63.200 0.373 0.000 0.784 273 S HN 0.473 nan 8.310 nan 0.000 0.499 274 T N 2.564 117.202 114.554 0.139 0.000 2.812 274 T HA 0.191 4.536 4.350 -0.009 0.000 0.264 274 T C 2.179 176.836 174.700 -0.072 0.000 1.042 274 T CA 1.218 63.273 62.100 -0.074 0.000 1.140 274 T CB -0.699 67.707 68.868 -0.771 0.000 0.870 274 T HN 0.614 nan 8.240 nan 0.000 0.445 275 A N 1.007 123.805 122.820 -0.038 0.000 2.067 275 A HA 0.113 4.427 4.320 -0.009 0.000 0.219 275 A C 2.205 179.886 177.584 0.162 0.000 1.158 275 A CA 0.791 52.934 52.037 0.177 0.000 0.661 275 A CB -0.812 18.397 19.000 0.347 0.000 0.801 275 A HN 0.481 nan 8.150 nan 0.000 0.452 276 L N -1.655 119.639 121.223 0.119 0.000 2.191 276 L HA -0.140 4.195 4.340 -0.009 0.000 0.212 276 L C 2.049 178.845 176.870 -0.124 0.000 1.103 276 L CA 1.259 56.094 54.840 -0.009 0.000 0.769 276 L CB -0.295 41.711 42.059 -0.088 0.000 0.908 276 L HN 0.446 nan 8.230 nan 0.000 0.438 277 F N -0.147 119.790 119.950 -0.021 0.000 2.333 277 F HA -0.217 4.304 4.527 -0.009 0.000 0.300 277 F C 2.320 178.049 175.800 -0.118 0.000 1.083 277 F CA 1.034 58.974 58.000 -0.100 0.000 1.395 277 F CB -0.542 38.395 39.000 -0.104 0.000 1.056 277 F HN 0.228 nan 8.300 nan 0.000 0.529 278 N N 0.374 119.193 118.700 0.200 0.000 2.166 278 N HA -0.171 4.564 4.740 -0.009 0.000 0.186 278 N C 1.283 176.836 175.510 0.073 0.000 1.019 278 N CA 1.639 54.828 53.050 0.230 0.000 0.856 278 N CB -0.360 38.256 38.487 0.215 0.000 0.993 278 N HN 0.334 nan 8.380 nan 0.000 0.426 279 D N 0.904 121.312 120.400 0.014 0.000 2.137 279 D HA 0.031 4.666 4.640 -0.009 0.000 0.202 279 D C 1.894 178.146 176.300 -0.081 0.000 0.970 279 D CA 0.642 54.627 54.000 -0.024 0.000 0.837 279 D CB -0.315 40.469 40.800 -0.026 0.000 0.981 279 D HN 0.158 nan 8.370 nan 0.000 0.475 280 A N 0.627 123.356 122.820 -0.151 0.000 1.972 280 A HA -0.072 4.243 4.320 -0.009 0.000 0.219 280 A C 2.151 179.643 177.584 -0.153 0.000 1.169 280 A CA 0.910 52.836 52.037 -0.185 0.000 0.635 280 A CB -0.535 18.276 19.000 -0.314 0.000 0.810 280 A HN 0.214 nan 8.150 nan 0.000 0.446 281 L N -0.813 120.296 121.223 -0.190 0.000 2.607 281 L HA 0.070 4.405 4.340 -0.009 0.000 0.228 281 L C 2.416 179.210 176.870 -0.127 0.000 1.123 281 L CA 0.624 55.327 54.840 -0.228 0.000 0.890 281 L CB 0.039 41.765 42.059 -0.555 0.000 1.103 281 L HN 0.451 nan 8.230 nan 0.000 0.468 282 S N 0.862 116.525 115.700 -0.062 0.000 2.382 282 S HA -0.254 4.211 4.470 -0.009 0.000 0.228 282 S C 2.061 176.661 174.600 0.001 0.000 1.027 282 S CA 1.750 59.951 58.200 0.002 0.000 0.991 282 S CB 0.048 63.256 63.200 0.014 0.000 0.823 282 S HN 0.440 nan 8.310 nan 0.000 0.469 283 K N 0.457 120.847 120.400 -0.017 0.000 2.057 283 K HA -0.043 4.272 4.320 -0.009 0.000 0.206 283 K C 1.655 178.254 176.600 -0.002 0.000 1.050 283 K CA 1.591 57.873 56.287 -0.008 0.000 0.935 283 K CB -0.183 32.307 32.500 -0.016 0.000 0.715 283 K HN 0.333 nan 8.250 nan 0.000 0.439 284 N N 0.278 118.970 118.700 -0.014 0.000 2.376 284 N HA 0.028 4.763 4.740 -0.009 0.000 0.177 284 N C 0.160 175.681 175.510 0.019 0.000 1.024 284 N CA 0.812 53.860 53.050 -0.003 0.000 0.893 284 N CB 0.486 38.963 38.487 -0.016 0.000 0.980 284 N HN 0.218 nan 8.380 nan 0.000 0.439 285 I N 0.923 121.508 120.570 0.024 0.000 2.782 285 I HA 0.228 4.392 4.170 -0.009 0.000 0.279 285 I C -1.986 174.196 176.117 0.108 0.000 1.247 285 I CA -1.530 59.820 61.300 0.082 0.000 1.062 285 I CB 2.255 40.322 38.000 0.111 0.000 1.421 285 I HN -0.287 nan 8.210 nan 0.000 0.558 286 P HA -0.140 nan 4.420 nan 0.000 0.217 286 P C 1.504 178.862 177.300 0.096 0.000 1.148 286 P CA 1.125 64.270 63.100 0.076 0.000 0.828 286 P CB 0.303 32.037 31.700 0.056 0.000 0.783 287 G N -2.147 106.719 108.800 0.109 0.000 3.284 287 G HA2 0.011 3.965 3.960 -0.009 0.000 0.236 287 G HA3 0.011 3.965 3.960 -0.009 0.000 0.236 287 G C -0.170 174.792 174.900 0.104 0.000 1.158 287 G CA -0.413 44.743 45.100 0.094 0.000 0.774 287 G HN 0.151 nan 8.290 nan 0.000 0.545 288 F N 2.236 122.177 119.950 -0.015 0.000 2.590 288 F HA 0.296 4.818 4.527 -0.009 0.000 0.389 288 F C -0.032 175.722 175.800 -0.076 0.000 1.049 288 F CA 0.127 58.085 58.000 -0.070 0.000 1.199 288 F CB 0.685 39.644 39.000 -0.069 0.000 1.058 288 F HN -0.190 nan 8.300 nan 0.000 0.556 289 K N 8.112 128.213 120.400 -0.498 0.000 2.690 289 K HA 0.287 4.601 4.320 -0.009 0.000 0.243 289 K C -1.621 174.682 176.600 -0.495 0.000 0.982 289 K CA -0.700 55.396 56.287 -0.319 0.000 0.955 289 K CB 1.710 34.129 32.500 -0.135 0.000 1.185 289 K HN 0.584 nan 8.250 nan 0.000 0.467 290 L N 3.927 124.880 121.223 -0.450 0.000 2.264 290 L HA 0.469 4.804 4.340 -0.009 0.000 0.289 290 L C -0.512 176.408 176.870 0.085 0.000 1.044 290 L CA -0.653 54.007 54.840 -0.300 0.000 0.807 290 L CB 1.323 43.141 42.059 -0.402 0.000 1.192 290 L HN 0.364 nan 8.230 nan 0.000 0.425 291 V N 3.321 123.296 119.914 0.103 0.000 2.876 291 V HA 0.773 4.888 4.120 -0.009 0.000 0.312 291 V C -2.672 173.352 176.094 -0.116 0.000 1.085 291 V CA -2.455 59.889 62.300 0.074 0.000 0.945 291 V CB 1.577 33.414 31.823 0.023 0.000 1.017 291 V HN 0.625 nan 8.190 nan 0.000 0.428 292 P HA 0.247 nan 4.420 nan 0.000 0.267 292 P C -0.675 176.582 177.300 -0.071 0.000 1.200 292 P CA 0.137 62.941 63.100 -0.494 0.000 0.772 292 P CB 0.337 31.887 31.700 -0.249 0.000 0.855 293 M N 2.080 121.718 119.600 0.063 0.000 2.393 293 M HA 0.594 5.069 4.480 -0.009 0.000 0.299 293 M C -0.670 175.783 176.300 0.256 0.000 1.103 293 M CA -0.973 54.418 55.300 0.151 0.000 0.910 293 M CB 2.144 34.828 32.600 0.139 0.000 1.659 293 M HN 0.359 nan 8.290 nan 0.000 0.445 294 A N 5.201 128.083 122.820 0.104 0.000 2.520 294 A HA 0.464 4.779 4.320 -0.009 0.000 0.235 294 A C -2.580 174.843 177.584 -0.269 0.000 1.065 294 A CA -0.814 51.111 52.037 -0.187 0.000 0.764 294 A CB -0.880 17.979 19.000 -0.234 0.000 1.002 294 A HN 0.519 nan 8.150 nan 0.000 0.502 295 P HA 0.145 nan 4.420 nan 0.000 0.266 295 P C -2.404 174.622 177.300 -0.457 0.000 1.195 295 P CA -0.723 62.136 63.100 -0.402 0.000 0.768 295 P CB -0.076 31.500 31.700 -0.207 0.000 0.838 296 P HA 0.108 nan 4.420 nan 0.000 0.272 296 P C -0.051 176.977 177.300 -0.454 0.000 1.223 296 P CA 0.041 62.834 63.100 -0.511 0.000 0.784 296 P CB 0.573 31.839 31.700 -0.723 0.000 0.923 297 I N 2.730 123.086 120.570 -0.357 0.000 2.662 297 I HA -0.065 4.099 4.170 -0.009 0.000 0.285 297 I C 1.543 177.408 176.117 -0.421 0.000 1.161 297 I CA 0.202 61.309 61.300 -0.321 0.000 1.415 297 I CB -0.399 37.465 38.000 -0.227 0.000 1.385 297 I HN 0.458 nan 8.210 nan 0.000 0.552 298 N N 4.089 122.498 118.700 -0.484 0.000 2.495 298 N HA 0.100 4.834 4.740 -0.009 0.000 0.294 298 N C 0.902 176.124 175.510 -0.480 0.000 1.276 298 N CA -0.308 52.389 53.050 -0.588 0.000 0.973 298 N CB 0.259 38.300 38.487 -0.743 0.000 1.143 298 N HN 0.512 nan 8.380 nan 0.000 0.589 299 S N -1.540 113.874 115.700 -0.477 0.000 2.507 299 S HA -0.042 4.423 4.470 -0.009 0.000 0.235 299 S C 0.930 175.394 174.600 -0.227 0.000 0.988 299 S CA 0.608 58.629 58.200 -0.299 0.000 0.944 299 S CB -0.423 62.652 63.200 -0.208 0.000 0.762 299 S HN 0.615 nan 8.310 nan 0.000 0.526 300 K N 0.635 120.862 120.400 -0.288 0.000 2.387 300 K HA 0.289 4.604 4.320 -0.009 0.000 0.198 300 K C 1.032 177.543 176.600 -0.148 0.000 1.022 300 K CA 0.319 56.498 56.287 -0.180 0.000 1.128 300 K CB 0.026 32.440 32.500 -0.143 0.000 0.853 300 K HN 0.519 nan 8.250 nan 0.000 0.523 301 G N 1.686 110.367 108.800 -0.198 0.000 2.136 301 G HA2 -0.278 3.676 3.960 -0.009 0.000 0.242 301 G HA3 -0.278 3.676 3.960 -0.009 0.000 0.242 301 G C -0.272 174.554 174.900 -0.123 0.000 0.989 301 G CA 0.039 45.054 45.100 -0.141 0.000 0.682 301 G HN 0.370 nan 8.290 nan 0.000 0.522 302 Q N -1.105 118.579 119.800 -0.194 0.000 2.413 302 Q HA 0.626 4.961 4.340 -0.009 0.000 0.276 302 Q C -0.121 175.769 176.000 -0.183 0.000 1.099 302 Q CA -1.012 54.742 55.803 -0.082 0.000 0.814 302 Q CB 1.686 30.515 28.738 0.152 0.000 1.379 302 Q HN 0.318 nan 8.270 nan 0.000 0.436 303 R N 1.166 121.667 120.500 0.002 0.000 2.230 303 R HA 0.267 4.602 4.340 -0.009 0.000 0.337 303 R C -1.174 175.257 176.300 0.219 0.000 1.063 303 R CA -0.387 55.688 56.100 -0.042 0.000 0.935 303 R CB 0.567 30.794 30.300 -0.122 0.000 1.121 303 R HN 0.361 nan 8.270 nan 0.000 0.486 304 W N 1.809 123.095 121.300 -0.024 0.000 2.390 304 W HA 0.213 4.868 4.660 -0.007 0.000 0.312 304 W C 0.445 177.049 176.519 0.141 0.000 1.123 304 W CA -1.018 56.363 57.345 0.061 0.000 1.202 304 W CB 0.914 30.403 29.460 0.049 0.000 1.251 304 W HN 0.348 nan 8.180 nan 0.000 0.511 305 E N 1.997 122.432 120.200 0.392 0.000 2.073 305 E HA 0.085 4.430 4.350 -0.009 0.000 0.269 305 E C 0.677 177.442 176.600 0.275 0.000 0.917 305 E CA -0.057 56.588 56.400 0.408 0.000 0.757 305 E CB 0.962 30.960 29.700 0.496 0.000 1.111 305 E HN 0.557 nan 8.360 nan 0.000 0.410 306 E N 3.081 123.431 120.200 0.251 0.000 2.285 306 E HA -0.071 4.274 4.350 -0.009 0.000 0.194 306 E C -0.298 176.376 176.600 0.123 0.000 0.997 306 E CA 0.319 56.801 56.400 0.136 0.000 0.845 306 E CB 0.359 30.150 29.700 0.151 0.000 0.782 306 E HN 0.504 nan 8.360 nan 0.000 0.491 307 D N -0.450 120.045 120.400 0.158 0.000 2.181 307 D HA 0.553 5.188 4.640 -0.009 0.000 0.248 307 D C -1.249 175.063 176.300 0.020 0.000 1.020 307 D CA -0.209 53.828 54.000 0.062 0.000 0.891 307 D CB 1.704 42.509 40.800 0.008 0.000 1.187 307 D HN 0.168 nan 8.370 nan 0.000 0.443 308 A N 2.347 125.150 122.820 -0.029 0.000 2.602 308 A HA 0.598 4.913 4.320 -0.009 0.000 0.290 308 A C -0.608 176.947 177.584 -0.050 0.000 1.114 308 A CA -0.767 51.250 52.037 -0.033 0.000 0.683 308 A CB 1.079 20.098 19.000 0.032 0.000 1.281 308 A HN 0.545 nan 8.150 nan 0.000 0.416 309 R N 0.366 120.856 120.500 -0.016 0.000 2.623 309 R HA 0.215 4.550 4.340 -0.009 0.000 0.271 309 R C -0.078 176.258 176.300 0.061 0.000 1.043 309 R CA 0.420 56.562 56.100 0.071 0.000 1.083 309 R CB 0.363 30.744 30.300 0.134 0.000 0.974 309 R HN 0.705 nan 8.270 nan 0.000 0.436 310 Q N 3.984 123.821 119.800 0.062 0.000 2.341 310 Q HA 0.335 4.670 4.340 -0.009 0.000 0.268 310 Q C -1.263 174.746 176.000 0.015 0.000 1.013 310 Q CA -0.483 55.346 55.803 0.044 0.000 0.798 310 Q CB 1.059 29.828 28.738 0.052 0.000 1.253 310 Q HN 0.558 nan 8.270 nan 0.000 0.457 311 I N 7.207 127.797 120.570 0.032 0.000 2.390 311 I HA 0.405 4.569 4.170 -0.009 0.000 0.283 311 I C -2.070 174.076 176.117 0.049 0.000 1.016 311 I CA -1.949 59.369 61.300 0.031 0.000 1.151 311 I CB 1.313 39.356 38.000 0.072 0.000 1.293 311 I HN 0.533 nan 8.210 nan 0.000 0.458 312 P HA 0.425 nan 4.420 nan 0.000 0.281 312 P C -0.690 176.629 177.300 0.032 0.000 1.281 312 P CA -0.756 62.361 63.100 0.029 0.000 0.811 312 P CB 1.282 33.039 31.700 0.096 0.000 1.154 313 R N 0.604 121.094 120.500 -0.018 0.000 2.528 313 R HA 0.277 4.612 4.340 -0.009 0.000 0.271 313 R C -1.700 174.715 176.300 0.192 0.000 1.056 313 R CA -1.620 54.516 56.100 0.058 0.000 1.117 313 R CB 0.304 30.599 30.300 -0.008 0.000 1.085 313 R HN 0.399 nan 8.270 nan 0.000 0.530 314 P HA 0.102 nan 4.420 nan 0.000 0.246 314 P C -1.185 176.211 177.300 0.159 0.000 1.686 314 P CA 0.180 63.396 63.100 0.192 0.000 0.867 314 P CB 0.151 31.948 31.700 0.163 0.000 1.733 315 D N -0.310 120.245 120.400 0.259 0.000 2.575 315 D HA 0.686 5.321 4.640 -0.009 0.000 0.236 315 D C 0.860 177.373 176.300 0.355 0.000 1.075 315 D CA -0.227 53.939 54.000 0.276 0.000 0.860 315 D CB 2.423 43.432 40.800 0.348 0.000 1.475 315 D HN 0.194 nan 8.370 nan 0.000 0.474 316 G N -0.303 108.704 108.800 0.344 0.000 2.441 316 G HA2 0.355 4.309 3.960 -0.009 0.000 0.222 316 G HA3 0.355 4.309 3.960 -0.009 0.000 0.222 316 G C -2.113 172.995 174.900 0.346 0.000 1.254 316 G CA -0.487 44.768 45.100 0.257 0.000 0.959 316 G HN 0.431 nan 8.290 nan 0.000 0.474 317 W N -0.465 120.828 121.300 -0.012 0.000 3.118 317 W HA 0.975 5.625 4.660 -0.016 0.000 0.328 317 W C -0.412 175.846 176.519 -0.434 0.000 1.239 317 W CA -2.171 55.058 57.345 -0.193 0.000 1.176 317 W CB 0.920 30.266 29.460 -0.189 0.000 1.433 317 W HN 1.747 nan 8.180 nan 0.000 0.562 318 A N 1.842 124.537 122.820 -0.209 0.000 2.515 318 A HA 0.853 5.168 4.320 -0.009 0.000 0.296 318 A C -1.559 176.105 177.584 0.134 0.000 1.094 318 A CA -1.081 50.805 52.037 -0.252 0.000 0.718 318 A CB 1.371 19.747 19.000 -1.040 0.000 1.307 318 A HN 0.650 nan 8.150 nan 0.000 0.408 319 I N 2.042 122.744 120.570 0.221 0.000 2.336 319 I HA 0.345 4.510 4.170 -0.009 0.000 0.292 319 I C 0.938 177.258 176.117 0.339 0.000 0.991 319 I CA -0.410 61.004 61.300 0.190 0.000 1.227 319 I CB 1.835 39.862 38.000 0.044 0.000 1.366 319 I HN 0.830 nan 8.210 nan 0.000 0.466 320 T N 2.141 116.846 114.554 0.252 0.000 2.816 320 T HA 0.384 4.729 4.350 -0.009 0.000 0.282 320 T C 1.112 175.838 174.700 0.043 0.000 0.993 320 T CA -0.346 61.836 62.100 0.137 0.000 0.994 320 T CB 1.723 70.596 68.868 0.009 0.000 1.025 320 T HN 0.653 nan 8.240 nan 0.000 0.529 321 A N 0.635 123.438 122.820 -0.028 0.000 2.168 321 A HA 0.081 4.396 4.320 -0.009 0.000 0.215 321 A C 2.308 179.875 177.584 -0.028 0.000 1.152 321 A CA 1.322 53.351 52.037 -0.014 0.000 0.716 321 A CB -1.293 17.690 19.000 -0.029 0.000 0.794 321 A HN 1.056 nan 8.150 nan 0.000 0.465 322 T N -2.559 111.969 114.554 -0.043 0.000 3.065 322 T HA 0.029 4.373 4.350 -0.009 0.000 0.252 322 T C 0.743 175.421 174.700 -0.036 0.000 1.099 322 T CA 0.061 62.136 62.100 -0.042 0.000 1.063 322 T CB -0.491 68.345 68.868 -0.053 0.000 0.948 322 T HN 0.296 nan 8.240 nan 0.000 0.506 323 N N 2.352 121.033 118.700 -0.031 0.000 2.434 323 N HA 0.018 4.753 4.740 -0.009 0.000 0.268 323 N C 0.667 176.148 175.510 -0.049 0.000 1.256 323 N CA 0.032 53.055 53.050 -0.046 0.000 0.914 323 N CB 0.755 39.209 38.487 -0.055 0.000 1.088 323 N HN 0.137 nan 8.380 nan 0.000 0.478 324 K N 2.336 122.705 120.400 -0.052 0.000 2.444 324 K HA 0.130 4.445 4.320 -0.009 0.000 0.193 324 K C -0.268 176.299 176.600 -0.055 0.000 1.024 324 K CA 0.277 56.536 56.287 -0.046 0.000 1.077 324 K CB 0.210 32.686 32.500 -0.041 0.000 0.833 324 K HN 0.529 nan 8.250 nan 0.000 0.517 325 N N 1.239 119.895 118.700 -0.074 0.000 2.723 325 N HA 0.103 4.838 4.740 -0.009 0.000 0.290 325 N C -2.219 173.221 175.510 -0.117 0.000 1.882 325 N CA -0.946 52.051 53.050 -0.088 0.000 0.851 325 N CB 1.509 39.938 38.487 -0.097 0.000 1.234 325 N HN -0.040 nan 8.380 nan 0.000 0.491 326 P HA -0.056 nan 4.420 nan 0.000 0.219 326 P C 1.537 178.760 177.300 -0.129 0.000 1.150 326 P CA 0.662 63.690 63.100 -0.120 0.000 0.814 326 P CB 0.720 32.380 31.700 -0.067 0.000 0.787 327 V N 0.675 120.536 119.914 -0.089 0.000 2.323 327 V HA -0.177 3.938 4.120 -0.009 0.000 0.244 327 V C 2.463 178.503 176.094 -0.090 0.000 1.041 327 V CA 1.968 64.226 62.300 -0.071 0.000 1.025 327 V CB -1.360 30.440 31.823 -0.039 0.000 0.656 327 V HN 0.049 nan 8.190 nan 0.000 0.451 328 E N 0.213 120.354 120.200 -0.100 0.000 2.153 328 E HA -0.147 4.198 4.350 -0.009 0.000 0.194 328 E C 2.242 178.738 176.600 -0.173 0.000 0.988 328 E CA 1.639 57.974 56.400 -0.107 0.000 0.811 328 E CB -0.542 29.096 29.700 -0.104 0.000 0.746 328 E HN 0.574 nan 8.360 nan 0.000 0.466 329 T N 0.544 114.938 114.554 -0.267 0.000 2.777 329 T HA -0.100 4.245 4.350 -0.009 0.000 0.266 329 T C 1.796 176.104 174.700 -0.653 0.000 1.040 329 T CA 0.784 62.576 62.100 -0.514 0.000 1.141 329 T CB -0.211 68.299 68.868 -0.596 0.000 0.868 329 T HN 0.057 nan 8.240 nan 0.000 0.444 330 I N 1.102 121.432 120.570 -0.399 0.000 2.493 330 I HA -0.051 4.114 4.170 -0.009 0.000 0.254 330 I C 2.050 178.161 176.117 -0.011 0.000 1.160 330 I CA 1.306 62.479 61.300 -0.213 0.000 1.445 330 I CB -0.202 37.756 38.000 -0.070 0.000 1.086 330 I HN 0.093 nan 8.210 nan 0.000 0.433 331 K N -0.489 119.900 120.400 -0.018 0.000 2.097 331 K HA -0.151 4.164 4.320 -0.009 0.000 0.205 331 K C 1.989 178.695 176.600 0.175 0.000 1.050 331 K CA 1.393 57.732 56.287 0.087 0.000 0.938 331 K CB -0.386 32.148 32.500 0.056 0.000 0.718 331 K HN 0.243 nan 8.250 nan 0.000 0.442 332 L N 0.866 122.152 121.223 0.105 0.000 2.017 332 L HA -0.124 4.211 4.340 -0.009 0.000 0.208 332 L C 1.859 179.094 176.870 0.609 0.000 1.073 332 L CA 1.674 56.658 54.840 0.240 0.000 0.745 332 L CB -0.563 41.554 42.059 0.097 0.000 0.894 332 L HN 0.143 nan 8.230 nan 0.000 0.432 333 F N -0.378 119.756 119.950 0.307 0.000 2.161 333 F HA -0.257 4.254 4.527 -0.026 0.000 0.300 333 F C 2.282 178.428 175.800 0.578 0.000 1.089 333 F CA 0.881 59.187 58.000 0.510 0.000 1.282 333 F CB -0.293 38.864 39.000 0.261 0.000 1.010 333 F HN 0.273 nan 8.300 nan 0.000 0.485 334 D N 0.220 120.958 120.400 0.564 0.000 2.219 334 D HA -0.206 4.429 4.640 -0.009 0.000 0.205 334 D C 1.874 178.454 176.300 0.467 0.000 0.970 334 D CA 0.585 54.840 54.000 0.424 0.000 0.851 334 D CB -0.280 40.679 40.800 0.264 0.000 0.943 334 D HN 0.204 nan 8.370 nan 0.000 0.488 335 F N -0.054 120.089 119.950 0.321 0.000 2.161 335 F HA -0.218 4.300 4.527 -0.014 0.000 0.300 335 F C 1.358 177.256 175.800 0.164 0.000 1.089 335 F CA 1.327 59.433 58.000 0.177 0.000 1.282 335 F CB -0.462 38.576 39.000 0.063 0.000 1.010 335 F HN 0.033 nan 8.300 nan 0.000 0.485 336 Y N -1.649 118.867 120.300 0.360 0.000 2.497 336 Y HA -0.128 4.414 4.550 -0.014 0.000 0.292 336 Y C 1.492 177.367 175.900 -0.043 0.000 1.137 336 Y CA 1.024 59.208 58.100 0.141 0.000 1.285 336 Y CB -0.571 38.061 38.460 0.286 0.000 0.991 336 Y HN 0.041 nan 8.280 nan 0.000 0.556 337 F N -0.817 119.213 119.950 0.134 0.000 2.695 337 F HA 0.311 4.854 4.527 0.026 0.000 0.303 337 F C 1.515 177.355 175.800 0.065 0.000 1.091 337 F CA -0.418 57.631 58.000 0.083 0.000 1.300 337 F CB -0.203 38.784 39.000 -0.022 0.000 1.071 337 F HN -0.180 nan 8.300 nan 0.000 0.578 338 G N 0.157 109.001 108.800 0.073 0.000 2.528 338 G HA2 0.302 4.256 3.960 -0.009 0.000 0.289 338 G HA3 0.302 4.256 3.960 -0.009 0.000 0.289 338 G C -1.814 173.027 174.900 -0.098 0.000 1.192 338 G CA -1.110 43.986 45.100 -0.006 0.000 0.921 338 G HN -0.095 nan 8.290 nan 0.000 0.512 339 P HA -0.100 nan 4.420 nan 0.000 0.215 339 P C 1.770 178.989 177.300 -0.136 0.000 1.157 339 P CA 1.382 64.431 63.100 -0.085 0.000 0.868 339 P CB 0.258 31.931 31.700 -0.044 0.000 0.788 340 K N -0.035 120.265 120.400 -0.166 0.000 2.057 340 K HA -0.048 4.267 4.320 -0.009 0.000 0.206 340 K C 2.170 178.589 176.600 -0.300 0.000 1.050 340 K CA 2.003 58.197 56.287 -0.156 0.000 0.935 340 K CB -1.431 31.035 32.500 -0.058 0.000 0.715 340 K HN 0.059 nan 8.250 nan 0.000 0.439 341 G N 0.437 108.782 108.800 -0.758 0.000 2.422 341 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.218 341 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.218 341 G C 1.690 176.436 174.900 -0.257 0.000 1.146 341 G CA 0.919 45.520 45.100 -0.831 0.000 0.769 341 G HN 0.381 nan 8.290 nan 0.000 0.547 342 R N 0.290 120.672 120.500 -0.197 0.000 2.092 342 R HA -0.021 4.313 4.340 -0.009 0.000 0.231 342 R C 2.392 178.673 176.300 -0.032 0.000 1.119 342 R CA 1.602 57.649 56.100 -0.088 0.000 0.970 342 R CB -0.269 29.945 30.300 -0.144 0.000 0.864 342 R HN 0.508 nan 8.270 nan 0.000 0.440 343 E N 0.248 120.421 120.200 -0.046 0.000 2.051 343 E HA -0.193 4.152 4.350 -0.009 0.000 0.192 343 E C 1.971 178.604 176.600 0.054 0.000 0.991 343 E CA 1.317 57.721 56.400 0.006 0.000 0.799 343 E CB -0.022 29.631 29.700 -0.078 0.000 0.748 343 E HN 0.345 nan 8.360 nan 0.000 0.449 344 L N 0.618 121.877 121.223 0.059 0.000 2.017 344 L HA -0.167 4.167 4.340 -0.009 0.000 0.208 344 L C 2.698 179.581 176.870 0.022 0.000 1.073 344 L CA 1.407 56.312 54.840 0.108 0.000 0.745 344 L CB -0.542 41.602 42.059 0.142 0.000 0.894 344 L HN 0.227 nan 8.230 nan 0.000 0.432 345 S N -1.082 114.621 115.700 0.005 0.000 2.474 345 S HA -0.095 4.370 4.470 -0.009 0.000 0.235 345 S C 1.559 175.957 174.600 -0.336 0.000 0.997 345 S CA 0.898 59.008 58.200 -0.149 0.000 0.949 345 S CB -0.323 62.876 63.200 -0.002 0.000 0.766 345 S HN 0.458 nan 8.310 nan 0.000 0.517 346 N N 0.043 118.621 118.700 -0.202 0.000 2.499 346 N HA 0.245 4.980 4.740 -0.009 0.000 0.182 346 N C 0.577 175.758 175.510 -0.547 0.000 1.034 346 N CA 0.830 53.618 53.050 -0.436 0.000 0.882 346 N CB -0.018 38.210 38.487 -0.431 0.000 1.125 346 N HN 0.457 nan 8.380 nan 0.000 0.436 347 F N 0.367 120.136 119.950 -0.300 0.000 2.720 347 F HA 0.321 4.842 4.527 -0.010 0.000 0.301 347 F C 1.687 177.461 175.800 -0.044 0.000 1.103 347 F CA 0.346 58.146 58.000 -0.334 0.000 1.291 347 F CB 0.672 39.027 39.000 -1.075 0.000 1.086 347 F HN 0.073 nan 8.300 nan 0.000 0.592 348 G N 0.380 109.265 108.800 0.143 0.000 2.826 348 G HA2 -0.146 3.809 3.960 -0.009 0.000 0.233 348 G HA3 -0.146 3.809 3.960 -0.009 0.000 0.233 348 G C -1.035 174.049 174.900 0.307 0.000 1.296 348 G CA -0.410 44.796 45.100 0.176 0.000 1.001 348 G HN 0.017 nan 8.290 nan 0.000 0.576 349 V N 3.264 123.342 119.914 0.272 0.000 2.638 349 V HA 0.618 4.732 4.120 -0.009 0.000 0.306 349 V C -2.109 173.816 176.094 -0.282 0.000 1.052 349 V CA -0.968 61.379 62.300 0.079 0.000 0.885 349 V CB 2.338 34.175 31.823 0.023 0.000 0.999 349 V HN 0.692 nan 8.190 nan 0.000 0.424 350 P HA 0.233 nan 4.420 nan 0.000 0.271 350 P C 0.867 177.917 177.300 -0.417 0.000 1.220 350 P CA 1.164 63.720 63.100 -0.907 0.000 0.768 350 P CB 1.162 32.512 31.700 -0.583 0.000 0.848 351 G N 2.013 110.590 108.800 -0.372 0.000 2.225 351 G HA2 -0.305 3.649 3.960 -0.009 0.000 0.254 351 G HA3 -0.305 3.649 3.960 -0.009 0.000 0.254 351 G C 0.328 175.152 174.900 -0.127 0.000 0.988 351 G CA 0.421 45.409 45.100 -0.188 0.000 0.625 351 G HN 0.560 nan 8.290 nan 0.000 0.527 352 L N 0.169 121.310 121.223 -0.136 0.000 2.590 352 L HA 0.420 4.754 4.340 -0.009 0.000 0.181 352 L C 2.681 179.549 176.870 -0.003 0.000 1.134 352 L CA 2.807 57.614 54.840 -0.054 0.000 0.850 352 L CB -0.123 41.915 42.059 -0.036 0.000 1.172 352 L HN 0.415 nan 8.230 nan 0.000 0.498 353 T N -2.490 112.096 114.554 0.053 0.000 2.990 353 T HA 0.225 4.570 4.350 -0.009 0.000 0.250 353 T C 0.075 174.983 174.700 0.346 0.000 1.041 353 T CA 0.493 62.715 62.100 0.203 0.000 1.010 353 T CB -0.175 68.874 68.868 0.303 0.000 1.003 353 T HN 0.363 nan 8.240 nan 0.000 0.499 354 Y N -0.582 119.761 120.300 0.071 0.000 2.655 354 Y HA 0.797 5.342 4.550 -0.009 0.000 0.336 354 Y C -1.961 173.905 175.900 -0.056 0.000 1.154 354 Y CA -1.793 56.301 58.100 -0.010 0.000 1.055 354 Y CB 1.048 39.402 38.460 -0.176 0.000 1.295 354 Y HN -0.133 nan 8.280 nan 0.000 0.465 355 D N 1.784 122.173 120.400 -0.017 0.000 2.671 355 D HA 0.354 4.988 4.640 -0.009 0.000 0.232 355 D C -0.776 175.519 176.300 -0.007 0.000 1.114 355 D CA -0.388 53.545 54.000 -0.111 0.000 0.858 355 D CB 2.965 43.726 40.800 -0.066 0.000 1.544 355 D HN 0.422 nan 8.370 nan 0.000 0.471 356 I N 1.648 122.191 120.570 -0.046 0.000 2.396 356 I HA 0.123 4.287 4.170 -0.009 0.000 0.289 356 I C 0.450 176.546 176.117 -0.036 0.000 1.056 356 I CA 0.260 61.545 61.300 -0.026 0.000 1.365 356 I CB -0.125 37.858 38.000 -0.029 0.000 1.407 356 I HN 0.089 nan 8.210 nan 0.000 0.509 357 K N 5.549 125.926 120.400 -0.037 0.000 2.426 357 K HA 0.331 4.646 4.320 -0.009 0.000 0.254 357 K C -0.065 176.516 176.600 -0.031 0.000 0.936 357 K CA -0.682 55.587 56.287 -0.029 0.000 0.801 357 K CB 1.438 33.927 32.500 -0.019 0.000 1.139 357 K HN 0.490 nan 8.250 nan 0.000 0.424 358 N N 1.559 120.244 118.700 -0.025 0.000 2.727 358 N HA -0.273 4.462 4.740 -0.009 0.000 0.249 358 N C 0.527 176.019 175.510 -0.031 0.000 1.048 358 N CA 0.421 53.457 53.050 -0.023 0.000 0.714 358 N CB -0.725 37.751 38.487 -0.019 0.000 0.959 358 N HN 1.113 nan 8.380 nan 0.000 0.544 359 G N -1.029 107.749 108.800 -0.036 0.000 2.184 359 G HA2 -0.370 3.584 3.960 -0.009 0.000 0.264 359 G HA3 -0.370 3.584 3.960 -0.009 0.000 0.264 359 G C -0.033 174.827 174.900 -0.066 0.000 0.975 359 G CA 0.975 46.049 45.100 -0.043 0.000 0.642 359 G HN 0.476 nan 8.290 nan 0.000 0.536 360 K N 0.948 121.301 120.400 -0.079 0.000 2.259 360 K HA 0.499 4.813 4.320 -0.009 0.000 0.249 360 K C -2.738 173.747 176.600 -0.193 0.000 0.942 360 K CA -2.117 54.091 56.287 -0.132 0.000 0.816 360 K CB 2.773 35.210 32.500 -0.105 0.000 1.155 360 K HN -0.024 nan 8.250 nan 0.000 0.428 361 P HA 0.074 nan 4.420 nan 0.000 0.276 361 P C -0.707 176.311 177.300 -0.470 0.000 1.253 361 P CA -0.229 62.520 63.100 -0.586 0.000 0.766 361 P CB 0.662 31.375 31.700 -1.644 0.000 0.845 362 V N 5.945 125.755 119.914 -0.173 0.000 2.407 362 V HA 0.190 4.305 4.120 -0.009 0.000 0.291 362 V C -0.018 176.120 176.094 0.073 0.000 1.018 362 V CA -0.789 61.483 62.300 -0.047 0.000 0.842 362 V CB 0.662 32.489 31.823 0.006 0.000 0.996 362 V HN 0.377 nan 8.190 nan 0.000 0.426 363 Y N 3.274 123.679 120.300 0.176 0.000 2.683 363 Y HA 0.104 4.648 4.550 -0.009 0.000 0.340 363 Y C 1.188 177.150 175.900 0.104 0.000 1.245 363 Y CA 0.120 58.332 58.100 0.186 0.000 1.485 363 Y CB 0.424 38.987 38.460 0.172 0.000 1.328 363 Y HN 0.504 nan 8.280 nan 0.000 0.603 364 K N 2.044 122.615 120.400 0.285 0.000 2.258 364 K HA -0.042 4.273 4.320 -0.009 0.000 0.264 364 K C 0.511 177.169 176.600 0.096 0.000 1.007 364 K CA -0.342 56.027 56.287 0.137 0.000 0.941 364 K CB 0.510 33.063 32.500 0.088 0.000 0.966 364 K HN 0.622 nan 8.250 nan 0.000 0.480 365 D N 0.909 121.342 120.400 0.054 0.000 2.182 365 D HA -0.146 4.488 4.640 -0.009 0.000 0.201 365 D C 1.754 178.050 176.300 -0.006 0.000 0.986 365 D CA 1.715 55.729 54.000 0.024 0.000 0.847 365 D CB -0.194 40.615 40.800 0.015 0.000 0.942 365 D HN 0.721 nan 8.370 nan 0.000 0.467 366 T N -1.879 112.670 114.554 -0.008 0.000 2.929 366 T HA -0.076 4.269 4.350 -0.009 0.000 0.271 366 T C 2.102 176.760 174.700 -0.069 0.000 1.085 366 T CA 0.664 62.743 62.100 -0.035 0.000 1.125 366 T CB -0.405 68.446 68.868 -0.029 0.000 0.874 366 T HN -0.029 nan 8.240 nan 0.000 0.494 367 V N 1.125 120.998 119.914 -0.069 0.000 2.446 367 V HA 0.114 4.229 4.120 -0.009 0.000 0.244 367 V C 2.640 178.595 176.094 -0.232 0.000 1.039 367 V CA 1.017 63.214 62.300 -0.172 0.000 1.045 367 V CB -0.510 31.209 31.823 -0.174 0.000 0.681 367 V HN 0.433 nan 8.190 nan 0.000 0.459 368 L N -0.405 120.734 121.223 -0.139 0.000 2.201 368 L HA -0.097 4.238 4.340 -0.009 0.000 0.212 368 L C 2.133 178.941 176.870 -0.103 0.000 1.105 368 L CA 1.425 56.195 54.840 -0.116 0.000 0.775 368 L CB -0.424 41.633 42.059 -0.004 0.000 0.913 368 L HN 0.278 nan 8.230 nan 0.000 0.440 369 K N -0.011 120.335 120.400 -0.089 0.000 2.374 369 K HA 0.250 4.565 4.320 -0.009 0.000 0.196 369 K C 0.707 177.242 176.600 -0.109 0.000 1.023 369 K CA -0.197 56.042 56.287 -0.080 0.000 1.103 369 K CB 0.498 32.968 32.500 -0.050 0.000 0.848 369 K HN 0.142 nan 8.250 nan 0.000 0.528 370 A N 0.905 123.638 122.820 -0.144 0.000 2.425 370 A HA 0.343 4.658 4.320 -0.009 0.000 0.242 370 A C 1.363 178.837 177.584 -0.183 0.000 1.077 370 A CA 0.419 52.362 52.037 -0.156 0.000 0.781 370 A CB 0.415 19.308 19.000 -0.180 0.000 1.020 370 A HN 0.284 nan 8.150 nan 0.000 0.494 371 A N 0.527 123.247 122.820 -0.166 0.000 1.969 371 A HA -0.019 4.296 4.320 -0.009 0.000 0.218 371 A C 1.262 178.691 177.584 -0.259 0.000 1.169 371 A CA 0.938 52.858 52.037 -0.195 0.000 0.635 371 A CB -0.309 18.605 19.000 -0.143 0.000 0.810 371 A HN 0.827 nan 8.150 nan 0.000 0.445 372 Q N 0.307 119.965 119.800 -0.238 0.000 2.314 372 Q HA 0.224 4.559 4.340 -0.009 0.000 0.258 372 Q C -2.413 173.367 176.000 -0.368 0.000 0.954 372 Q CA -2.024 53.621 55.803 -0.264 0.000 0.890 372 Q CB 0.461 29.069 28.738 -0.218 0.000 1.210 372 Q HN 0.191 nan 8.270 nan 0.000 0.410 373 P HA -0.106 nan 4.420 nan 0.000 0.266 373 P C 0.575 177.391 177.300 -0.806 0.000 1.193 373 P CA 0.114 62.891 63.100 -0.538 0.000 0.770 373 P CB 0.597 32.083 31.700 -0.356 0.000 0.836 374 V N 2.066 121.187 119.914 -1.322 0.000 2.490 374 V HA -0.263 3.852 4.120 -0.009 0.000 0.250 374 V C 2.079 177.478 176.094 -1.159 0.000 1.061 374 V CA 2.343 63.795 62.300 -1.413 0.000 1.064 374 V CB -1.289 29.270 31.823 -2.106 0.000 0.670 374 V HN 0.660 nan 8.190 nan 0.000 0.461 375 N N 0.767 118.754 118.700 -1.189 0.000 2.188 375 N HA -0.182 4.553 4.740 -0.009 0.000 0.184 375 N C 1.457 176.187 175.510 -1.300 0.000 1.018 375 N CA 1.672 54.236 53.050 -0.810 0.000 0.858 375 N CB -0.985 37.285 38.487 -0.363 0.000 0.989 375 N HN 0.449 nan 8.380 nan 0.000 0.426 376 N N 0.918 119.060 118.700 -0.930 0.000 2.104 376 N HA -0.127 4.608 4.740 -0.009 0.000 0.190 376 N C 1.591 176.759 175.510 -0.571 0.000 1.024 376 N CA 1.087 53.736 53.050 -0.668 0.000 0.853 376 N CB -0.148 38.180 38.487 -0.264 0.000 1.008 376 N HN 0.556 nan 8.380 nan 0.000 0.424 377 Q N -0.235 119.236 119.800 -0.547 0.000 2.119 377 Q HA -0.004 4.330 4.340 -0.009 0.000 0.201 377 Q C 1.992 177.741 176.000 -0.419 0.000 0.972 377 Q CA 0.867 56.421 55.803 -0.416 0.000 0.847 377 Q CB 0.020 28.506 28.738 -0.420 0.000 0.903 377 Q HN 0.330 nan 8.270 nan 0.000 0.433 378 M N -0.574 118.707 119.600 -0.532 0.000 2.132 378 M HA -0.150 4.325 4.480 -0.009 0.000 0.263 378 M C 1.913 177.918 176.300 -0.492 0.000 1.065 378 M CA 1.611 56.629 55.300 -0.470 0.000 1.122 378 M CB -1.114 31.204 32.600 -0.469 0.000 1.365 378 M HN 0.301 nan 8.290 nan 0.000 0.411 379 Y N 0.677 120.661 120.300 -0.525 0.000 2.193 379 Y HA -0.267 4.277 4.550 -0.009 0.000 0.285 379 Y C 2.130 177.621 175.900 -0.681 0.000 1.166 379 Y CA 0.401 58.090 58.100 -0.684 0.000 1.181 379 Y CB -0.584 37.343 38.460 -0.888 0.000 0.976 379 Y HN 0.281 nan 8.280 nan 0.000 0.520 380 D N 0.581 120.776 120.400 -0.341 0.000 2.310 380 D HA -0.099 4.536 4.640 -0.009 0.000 0.212 380 D C 1.484 177.667 176.300 -0.194 0.000 0.965 380 D CA 1.236 55.123 54.000 -0.187 0.000 0.879 380 D CB -0.151 40.572 40.800 -0.127 0.000 0.921 380 D HN 0.631 nan 8.370 nan 0.000 0.510 381 I N -5.244 115.062 120.570 -0.440 0.000 4.009 381 I HA 0.435 4.600 4.170 -0.009 0.000 0.331 381 I C 1.021 176.539 176.117 -0.998 0.000 1.462 381 I CA -0.008 61.023 61.300 -0.448 0.000 1.117 381 I CB 0.626 38.497 38.000 -0.216 0.000 1.091 381 I HN -0.069 nan 8.210 nan 0.000 0.410 382 G N 1.502 109.254 108.800 -1.746 0.000 2.132 382 G HA2 -0.105 3.850 3.960 -0.009 0.000 0.234 382 G HA3 -0.105 3.850 3.960 -0.009 0.000 0.234 382 G C 0.172 174.449 174.900 -1.037 0.000 0.989 382 G CA -0.035 43.798 45.100 -2.112 0.000 0.676 382 G HN 0.938 nan 8.290 nan 0.000 0.522 383 A N -0.740 121.630 122.820 -0.750 0.000 2.299 383 A HA 0.774 5.088 4.320 -0.009 0.000 0.332 383 A C 1.088 178.312 177.584 -0.600 0.000 1.131 383 A CA 0.659 52.334 52.037 -0.603 0.000 0.844 383 A CB 0.578 19.324 19.000 -0.423 0.000 1.251 383 A HN 1.135 nan 8.150 nan 0.000 0.486 384 Q N -1.419 117.948 119.800 -0.721 0.000 2.475 384 Q HA -0.209 4.126 4.340 -0.009 0.000 0.280 384 Q C -0.208 175.516 176.000 -0.460 0.000 1.234 384 Q CA 1.553 57.036 55.803 -0.533 0.000 0.873 384 Q CB -2.206 26.364 28.738 -0.281 0.000 1.256 384 Q HN 0.897 nan 8.270 nan 0.000 0.475 385 I N -3.116 116.967 120.570 -0.812 0.000 2.607 385 I HA 0.549 4.714 4.170 -0.009 0.000 0.305 385 I C -1.851 173.796 176.117 -0.785 0.000 0.995 385 I CA -2.790 58.055 61.300 -0.759 0.000 1.148 385 I CB 1.729 39.229 38.000 -0.834 0.000 1.323 385 I HN -0.268 nan 8.210 nan 0.000 0.461 386 P HA 0.207 nan 4.420 nan 0.000 0.220 386 P C 0.006 177.082 177.300 -0.373 0.000 1.778 386 P CA -0.091 62.746 63.100 -0.438 0.000 0.912 386 P CB -0.587 30.994 31.700 -0.198 0.000 1.861 387 I N -2.993 117.222 120.570 -0.593 0.000 3.276 387 I HA 0.606 4.771 4.170 -0.009 0.000 0.306 387 I C 0.680 176.308 176.117 -0.816 0.000 1.060 387 I CA -1.056 59.617 61.300 -1.044 0.000 1.133 387 I CB 0.196 37.129 38.000 -1.779 0.000 1.473 387 I HN -0.083 nan 8.210 nan 0.000 0.649 388 G N 2.232 110.219 108.800 -1.356 0.000 2.367 388 G HA2 0.392 4.347 3.960 -0.009 0.000 0.282 388 G HA3 0.392 4.347 3.960 -0.009 0.000 0.282 388 G C -0.813 173.994 174.900 -0.155 0.000 1.140 388 G CA -0.164 44.683 45.100 -0.421 0.000 1.088 388 G HN 0.729 nan 8.290 nan 0.000 0.431 389 F N 1.344 121.135 119.950 -0.264 0.000 2.741 389 F HA 0.674 5.195 4.527 -0.011 0.000 0.311 389 F C -2.186 173.392 175.800 -0.370 0.000 1.149 389 F CA -2.245 55.481 58.000 -0.458 0.000 0.930 389 F CB 1.311 40.068 39.000 -0.406 0.000 1.312 389 F HN 0.315 nan 8.300 nan 0.000 0.450 390 W N 5.186 125.860 121.300 -1.043 0.000 2.299 390 W HA 0.452 5.114 4.660 0.003 0.000 0.319 390 W C -0.532 175.616 176.519 -0.618 0.000 1.008 390 W CA -1.304 55.524 57.345 -0.861 0.000 1.384 390 W CB 1.209 30.155 29.460 -0.857 0.000 1.220 390 W HN 0.930 nan 8.180 nan 0.000 0.402 391 Q N 3.184 122.734 119.800 -0.416 0.000 2.395 391 Q HA -0.016 4.319 4.340 -0.009 0.000 0.271 391 Q C -0.711 175.209 176.000 -0.134 0.000 1.026 391 Q CA 0.855 56.544 55.803 -0.190 0.000 0.900 391 Q CB 0.750 29.497 28.738 0.014 0.000 1.266 391 Q HN 0.363 nan 8.270 nan 0.000 0.430 392 D N 2.481 122.848 120.400 -0.055 0.000 2.462 392 D HA 0.037 4.671 4.640 -0.009 0.000 0.245 392 D C -0.304 176.092 176.300 0.161 0.000 1.122 392 D CA -0.398 53.578 54.000 -0.038 0.000 0.864 392 D CB 0.441 41.212 40.800 -0.049 0.000 1.098 392 D HN 0.692 nan 8.370 nan 0.000 0.541 393 Y N 3.467 123.806 120.300 0.066 0.000 2.465 393 Y HA -0.174 4.370 4.550 -0.010 0.000 0.289 393 Y C 1.533 177.450 175.900 0.028 0.000 1.150 393 Y CA 1.431 59.574 58.100 0.072 0.000 1.293 393 Y CB 0.473 38.956 38.460 0.038 0.000 0.977 393 Y HN 0.391 nan 8.280 nan 0.000 0.556 394 E N -0.310 119.932 120.200 0.070 0.000 2.204 394 E HA -0.266 4.079 4.350 -0.009 0.000 0.195 394 E C 1.875 178.489 176.600 0.024 0.000 0.990 394 E CA 1.509 57.940 56.400 0.052 0.000 0.821 394 E CB -0.878 28.922 29.700 0.166 0.000 0.750 394 E HN 0.871 nan 8.360 nan 0.000 0.477 395 Y N 1.036 121.216 120.300 -0.200 0.000 2.224 395 Y HA -0.125 4.421 4.550 -0.008 0.000 0.289 395 Y C 2.103 177.983 175.900 -0.033 0.000 1.146 395 Y CA 1.886 59.743 58.100 -0.404 0.000 1.182 395 Y CB -0.226 37.658 38.460 -0.959 0.000 0.983 395 Y HN 0.035 nan 8.280 nan 0.000 0.524 396 E N 0.508 120.012 120.200 -1.160 0.000 2.170 396 E HA -0.121 4.224 4.350 -0.009 0.000 0.191 396 E C 2.447 178.251 176.600 -1.328 0.000 0.981 396 E CA 0.253 55.670 56.400 -1.639 0.000 0.830 396 E CB -0.180 28.678 29.700 -1.404 0.000 0.775 396 E HN 0.498 nan 8.360 nan 0.000 0.470 397 R N 0.541 120.442 120.500 -0.999 0.000 2.127 397 R HA -0.183 4.152 4.340 -0.009 0.000 0.238 397 R C 2.110 178.222 176.300 -0.312 0.000 1.134 397 R CA 1.791 57.558 56.100 -0.556 0.000 0.975 397 R CB -0.017 30.127 30.300 -0.260 0.000 0.865 397 R HN 0.297 nan 8.270 nan 0.000 0.447 398 Q N -0.698 118.999 119.800 -0.172 0.000 2.291 398 Q HA -0.140 4.195 4.340 -0.009 0.000 0.205 398 Q C 0.696 176.764 176.000 0.113 0.000 0.970 398 Q CA 1.243 57.088 55.803 0.071 0.000 0.876 398 Q CB 0.098 29.030 28.738 0.323 0.000 0.935 398 Q HN 0.631 nan 8.270 nan 0.000 0.455 399 W N 0.174 121.384 121.300 -0.149 0.000 2.599 399 W HA 0.298 4.952 4.660 -0.010 0.000 0.396 399 W C -0.612 175.830 176.519 -0.129 0.000 0.944 399 W CA -0.472 56.778 57.345 -0.158 0.000 2.042 399 W CB -0.650 28.664 29.460 -0.243 0.000 1.184 399 W HN -0.205 nan 8.180 nan 0.000 0.604 400 T N 1.067 115.438 114.554 -0.305 0.000 2.762 400 T HA 0.243 4.588 4.350 -0.009 0.000 0.303 400 T C 0.340 175.004 174.700 -0.060 0.000 0.977 400 T CA -0.513 61.450 62.100 -0.228 0.000 0.961 400 T CB 0.747 69.434 68.868 -0.301 0.000 0.944 400 T HN 0.119 nan 8.240 nan 0.000 0.481 401 N N 2.336 121.044 118.700 0.014 0.000 2.327 401 N HA 0.123 4.858 4.740 -0.009 0.000 0.257 401 N C 0.412 175.947 175.510 0.041 0.000 1.281 401 N CA -0.550 52.524 53.050 0.040 0.000 0.942 401 N CB 0.202 38.728 38.487 0.065 0.000 1.199 401 N HN 0.311 nan 8.380 nan 0.000 0.532 402 D N -0.662 119.764 120.400 0.043 0.000 2.144 402 D HA -0.082 4.553 4.640 -0.009 0.000 0.199 402 D C 1.778 178.108 176.300 0.050 0.000 0.984 402 D CA 0.781 54.803 54.000 0.036 0.000 0.834 402 D CB -0.295 40.524 40.800 0.033 0.000 0.955 402 D HN 0.318 nan 8.370 nan 0.000 0.465 403 V N 1.334 121.297 119.914 0.082 0.000 2.287 403 V HA -0.273 3.841 4.120 -0.009 0.000 0.248 403 V C 2.507 178.687 176.094 0.144 0.000 1.053 403 V CA 1.954 64.324 62.300 0.116 0.000 1.027 403 V CB -0.791 31.128 31.823 0.160 0.000 0.646 403 V HN 0.203 nan 8.190 nan 0.000 0.447 404 A N -0.521 122.405 122.820 0.177 0.000 1.898 404 A HA -0.134 4.181 4.320 -0.009 0.000 0.216 404 A C 2.209 179.800 177.584 0.012 0.000 1.181 404 A CA 1.713 53.876 52.037 0.211 0.000 0.620 404 A CB -0.516 18.614 19.000 0.217 0.000 0.819 404 A HN 0.501 nan 8.150 nan 0.000 0.442 405 L N -0.871 120.348 121.223 -0.007 0.000 2.083 405 L HA -0.244 4.091 4.340 -0.009 0.000 0.209 405 L C 2.855 179.670 176.870 -0.091 0.000 1.083 405 L CA 1.544 56.350 54.840 -0.057 0.000 0.752 405 L CB -0.496 41.549 42.059 -0.023 0.000 0.899 405 L HN 0.484 nan 8.230 nan 0.000 0.433 406 Q N -0.589 119.183 119.800 -0.046 0.000 2.172 406 Q HA -0.090 4.245 4.340 -0.009 0.000 0.200 406 Q C 2.306 178.263 176.000 -0.072 0.000 0.964 406 Q CA 1.135 56.915 55.803 -0.038 0.000 0.855 406 Q CB -0.273 28.466 28.738 0.001 0.000 0.918 406 Q HN 0.592 nan 8.270 nan 0.000 0.444 407 G N 1.207 109.928 108.800 -0.131 0.000 2.404 407 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.215 407 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.215 407 G C 1.410 175.907 174.900 -0.671 0.000 1.174 407 G CA 0.540 45.488 45.100 -0.253 0.000 0.780 407 G HN 0.203 nan 8.290 nan 0.000 0.537 408 I N 1.079 121.075 120.570 -0.957 0.000 2.208 408 I HA -0.153 4.012 4.170 -0.009 0.000 0.245 408 I C 2.295 178.231 176.117 -0.303 0.000 1.097 408 I CA 1.284 62.090 61.300 -0.823 0.000 1.363 408 I CB -0.159 37.528 38.000 -0.521 0.000 1.051 408 I HN 0.037 nan 8.210 nan 0.000 0.413 409 D N 0.270 120.557 120.400 -0.188 0.000 2.117 409 D HA -0.214 4.421 4.640 -0.009 0.000 0.197 409 D C 2.126 178.406 176.300 -0.033 0.000 0.987 409 D CA 1.255 55.203 54.000 -0.087 0.000 0.829 409 D CB -0.222 40.542 40.800 -0.060 0.000 0.961 409 D HN 0.297 nan 8.370 nan 0.000 0.460 410 M N -0.711 118.900 119.600 0.018 0.000 2.117 410 M HA -0.229 4.245 4.480 -0.009 0.000 0.262 410 M C 1.820 178.194 176.300 0.123 0.000 1.065 410 M CA 1.391 56.752 55.300 0.101 0.000 1.114 410 M CB -0.053 32.676 32.600 0.216 0.000 1.361 410 M HN -0.016 nan 8.290 nan 0.000 0.408 411 Y N 0.386 120.690 120.300 0.007 0.000 2.200 411 Y HA -0.150 4.395 4.550 -0.009 0.000 0.290 411 Y C 2.070 177.919 175.900 -0.086 0.000 1.137 411 Y CA 1.527 59.681 58.100 0.090 0.000 1.163 411 Y CB -0.543 38.067 38.460 0.249 0.000 0.988 411 Y HN 0.237 nan 8.280 nan 0.000 0.518 412 I N -0.194 120.408 120.570 0.054 0.000 2.202 412 I HA -0.315 3.849 4.170 -0.009 0.000 0.242 412 I C 2.505 178.572 176.117 -0.084 0.000 1.091 412 I CA 1.576 62.864 61.300 -0.021 0.000 1.368 412 I CB -0.341 37.636 38.000 -0.038 0.000 1.058 412 I HN 0.081 nan 8.210 nan 0.000 0.410 413 K N 0.942 121.283 120.400 -0.098 0.000 2.057 413 K HA -0.162 4.153 4.320 -0.009 0.000 0.207 413 K C 1.447 177.935 176.600 -0.187 0.000 1.049 413 K CA 1.600 57.820 56.287 -0.113 0.000 0.931 413 K CB 0.037 32.487 32.500 -0.084 0.000 0.714 413 K HN 0.227 nan 8.250 nan 0.000 0.440 414 N N 1.055 119.547 118.700 -0.347 0.000 2.336 414 N HA 0.015 4.750 4.740 -0.009 0.000 0.189 414 N C -0.690 174.472 175.510 -0.580 0.000 1.113 414 N CA 0.341 53.068 53.050 -0.538 0.000 0.858 414 N CB 0.466 38.416 38.487 -0.894 0.000 0.970 414 N HN 0.155 nan 8.380 nan 0.000 0.471 415 K N -0.249 119.919 120.400 -0.386 0.000 3.096 415 K HA -0.222 4.093 4.320 -0.009 0.000 0.266 415 K C -0.126 176.393 176.600 -0.135 0.000 1.043 415 K CA 0.296 56.469 56.287 -0.189 0.000 0.758 415 K CB -1.934 30.502 32.500 -0.106 0.000 1.260 415 K HN 0.427 nan 8.250 nan 0.000 0.481 416 Y N -0.519 119.765 120.300 -0.028 0.000 2.373 416 Y HA -0.074 4.470 4.550 -0.009 0.000 0.293 416 Y C 1.465 177.395 175.900 0.051 0.000 1.129 416 Y CA -0.050 58.036 58.100 -0.023 0.000 1.226 416 Y CB 0.381 38.727 38.460 -0.190 0.000 1.000 416 Y HN -0.016 nan 8.280 nan 0.000 0.549 417 V N 3.219 123.251 119.914 0.197 0.000 2.529 417 V HA -0.093 4.022 4.120 -0.009 0.000 0.292 417 V C 0.303 176.440 176.094 0.072 0.000 1.028 417 V CA -0.333 62.063 62.300 0.160 0.000 1.074 417 V CB 0.218 32.129 31.823 0.146 0.000 0.958 417 V HN 0.173 nan 8.190 nan 0.000 0.481 418 L N 7.341 128.577 121.223 0.021 0.000 2.439 418 L HA 0.291 4.625 4.340 -0.009 0.000 0.269 418 L C -1.995 174.862 176.870 -0.022 0.000 1.179 418 L CA -1.679 53.117 54.840 -0.074 0.000 0.828 418 L CB 0.296 42.219 42.059 -0.227 0.000 1.106 418 L HN 0.434 nan 8.230 nan 0.000 0.467 419 P HA -0.045 nan 4.420 nan 0.000 0.261 419 P C -0.879 176.456 177.300 0.059 0.000 1.173 419 P CA 0.162 63.278 63.100 0.027 0.000 0.760 419 P CB 0.313 32.030 31.700 0.029 0.000 0.783 420 Q N 2.207 122.059 119.800 0.087 0.000 2.227 420 Q HA 0.312 4.647 4.340 -0.009 0.000 0.245 420 Q C -0.294 175.835 176.000 0.215 0.000 0.926 420 Q CA -0.585 55.299 55.803 0.136 0.000 0.895 420 Q CB 0.952 29.753 28.738 0.105 0.000 1.230 420 Q HN 0.466 nan 8.270 nan 0.000 0.450 421 F N 1.645 121.656 119.950 0.103 0.000 2.467 421 F HA 0.046 4.569 4.527 -0.006 0.000 0.362 421 F C 0.966 176.843 175.800 0.129 0.000 1.090 421 F CA -0.076 58.002 58.000 0.130 0.000 1.202 421 F CB 0.823 39.930 39.000 0.178 0.000 1.113 421 F HN 0.508 nan 8.300 nan 0.000 0.541 422 T N 2.373 116.691 114.554 -0.393 0.000 3.174 422 T HA 0.527 4.872 4.350 -0.009 0.000 0.269 422 T C 0.541 174.917 174.700 -0.541 0.000 1.017 422 T CA 0.078 61.977 62.100 -0.335 0.000 0.899 422 T CB -0.452 68.358 68.868 -0.097 0.000 1.077 422 T HN 1.220 nan 8.240 nan 0.000 0.552 423 G N 0.989 108.984 108.800 -1.342 0.000 2.756 423 G HA2 0.133 4.088 3.960 -0.009 0.000 0.678 423 G HA3 0.133 4.088 3.960 -0.009 0.000 0.678 423 G C -0.574 174.134 174.900 -0.320 0.000 1.349 423 G CA -0.416 44.187 45.100 -0.829 0.000 0.847 423 G HN 1.490 nan 8.290 nan 0.000 0.548 424 V N -2.882 116.976 119.914 -0.092 0.000 3.102 424 V HA 0.904 5.018 4.120 -0.009 0.000 0.312 424 V C -0.315 175.746 176.094 -0.055 0.000 1.135 424 V CA -1.428 60.881 62.300 0.015 0.000 1.022 424 V CB 2.348 34.240 31.823 0.114 0.000 1.056 424 V HN 0.886 nan 8.190 nan 0.000 0.436 425 N N 2.327 120.990 118.700 -0.061 0.000 2.699 425 N HA 0.563 5.298 4.740 -0.009 0.000 0.232 425 N C -0.510 174.961 175.510 -0.066 0.000 1.027 425 N CA -0.177 52.827 53.050 -0.078 0.000 0.920 425 N CB 0.573 39.000 38.487 -0.101 0.000 1.148 425 N HN 0.718 nan 8.380 nan 0.000 0.509 426 L N 0.500 121.681 121.223 -0.071 0.000 2.453 426 L HA 0.333 4.667 4.340 -0.009 0.000 0.261 426 L C 1.445 178.294 176.870 -0.036 0.000 1.179 426 L CA -0.495 54.310 54.840 -0.058 0.000 0.813 426 L CB 0.376 42.385 42.059 -0.083 0.000 1.110 426 L HN 0.404 nan 8.230 nan 0.000 0.466 427 T N -2.063 112.478 114.554 -0.021 0.000 2.816 427 T HA 0.204 4.548 4.350 -0.009 0.000 0.282 427 T C 1.225 175.929 174.700 0.006 0.000 0.993 427 T CA -0.902 61.193 62.100 -0.009 0.000 0.994 427 T CB 1.352 70.217 68.868 -0.004 0.000 1.025 427 T HN 0.251 nan 8.240 nan 0.000 0.529 428 V N 0.953 120.877 119.914 0.015 0.000 2.332 428 V HA -0.142 3.973 4.120 -0.009 0.000 0.248 428 V C 2.953 179.064 176.094 0.029 0.000 1.055 428 V CA 2.236 64.553 62.300 0.028 0.000 1.038 428 V CB -0.929 30.912 31.823 0.030 0.000 0.651 428 V HN 0.999 nan 8.190 nan 0.000 0.450 429 E N 0.495 120.709 120.200 0.024 0.000 2.047 429 E HA -0.239 4.106 4.350 -0.009 0.000 0.191 429 E C 2.154 178.777 176.600 0.039 0.000 0.987 429 E CA 1.716 58.133 56.400 0.028 0.000 0.799 429 E CB -0.083 29.631 29.700 0.024 0.000 0.752 429 E HN 0.739 nan 8.360 nan 0.000 0.449 430 E N 0.036 120.255 120.200 0.031 0.000 2.110 430 E HA -0.198 4.147 4.350 -0.009 0.000 0.193 430 E C 2.224 178.866 176.600 0.069 0.000 0.988 430 E CA 1.084 57.508 56.400 0.041 0.000 0.804 430 E CB -0.111 29.597 29.700 0.013 0.000 0.745 430 E HN -0.020 nan 8.360 nan 0.000 0.458 431 R N 1.538 122.070 120.500 0.054 0.000 2.120 431 R HA -0.158 4.176 4.340 -0.009 0.000 0.234 431 R C 1.863 178.238 176.300 0.126 0.000 1.123 431 R CA 1.628 57.779 56.100 0.086 0.000 0.975 431 R CB -0.181 30.150 30.300 0.052 0.000 0.866 431 R HN 0.171 nan 8.270 nan 0.000 0.446 432 E N -0.309 119.936 120.200 0.074 0.000 2.085 432 E HA -0.183 4.162 4.350 -0.009 0.000 0.194 432 E C 1.648 178.272 176.600 0.039 0.000 0.994 432 E CA 1.540 57.964 56.400 0.039 0.000 0.801 432 E CB -0.024 29.685 29.700 0.015 0.000 0.743 432 E HN 0.268 nan 8.360 nan 0.000 0.453 433 I N 0.405 121.031 120.570 0.093 0.000 2.179 433 I HA -0.263 3.902 4.170 -0.009 0.000 0.242 433 I C 2.293 178.533 176.117 0.206 0.000 1.088 433 I CA 1.295 62.683 61.300 0.147 0.000 1.357 433 I CB -1.272 36.856 38.000 0.214 0.000 1.051 433 I HN 0.292 nan 8.210 nan 0.000 0.409 434 Y N 2.328 122.691 120.300 0.105 0.000 2.128 434 Y HA -0.298 4.248 4.550 -0.007 0.000 0.284 434 Y C 2.336 178.339 175.900 0.171 0.000 1.154 434 Y CA 2.038 60.229 58.100 0.151 0.000 1.149 434 Y CB -0.223 38.288 38.460 0.086 0.000 0.976 434 Y HN 0.203 nan 8.280 nan 0.000 0.505 435 D N -0.118 120.414 120.400 0.220 0.000 2.224 435 D HA -0.136 4.498 4.640 -0.009 0.000 0.205 435 D C 2.008 178.264 176.300 -0.072 0.000 0.965 435 D CA 1.010 55.057 54.000 0.079 0.000 0.852 435 D CB -0.184 40.661 40.800 0.075 0.000 0.947 435 D HN 0.414 nan 8.370 nan 0.000 0.494 436 K N -0.394 119.904 120.400 -0.171 0.000 2.057 436 K HA -0.138 4.176 4.320 -0.009 0.000 0.206 436 K C 1.423 177.782 176.600 -0.402 0.000 1.050 436 K CA 1.192 57.233 56.287 -0.410 0.000 0.935 436 K CB 0.100 32.126 32.500 -0.790 0.000 0.715 436 K HN 0.216 nan 8.250 nan 0.000 0.439 437 Y N -2.316 117.993 120.300 0.016 0.000 2.535 437 Y HA 0.012 4.557 4.550 -0.008 0.000 0.264 437 Y C 2.015 177.935 175.900 0.033 0.000 1.087 437 Y CA -0.598 57.514 58.100 0.021 0.000 1.285 437 Y CB -0.092 38.405 38.460 0.062 0.000 1.200 437 Y HN 0.201 nan 8.280 nan 0.000 0.514 438 W N 3.369 124.619 121.300 -0.083 0.000 2.354 438 W HA -0.125 4.529 4.660 -0.010 0.000 0.315 438 W C -1.248 175.179 176.519 -0.152 0.000 1.206 438 W CA 1.314 58.545 57.345 -0.189 0.000 1.290 438 W CB -1.129 27.958 29.460 -0.622 0.000 1.152 438 W HN 0.041 nan 8.180 nan 0.000 0.489 439 P HA -0.182 nan 4.420 nan 0.000 0.216 439 P C 0.949 178.034 177.300 -0.359 0.000 1.153 439 P CA 2.329 65.200 63.100 -0.382 0.000 0.858 439 P CB -0.238 31.358 31.700 -0.173 0.000 0.789 440 D N -1.438 118.829 120.400 -0.222 0.000 2.183 440 D HA -0.069 4.565 4.640 -0.009 0.000 0.203 440 D C 2.003 178.184 176.300 -0.198 0.000 0.969 440 D CA 0.713 54.613 54.000 -0.167 0.000 0.842 440 D CB -0.735 40.017 40.800 -0.080 0.000 0.957 440 D HN -0.042 nan 8.370 nan 0.000 0.484 441 V N 1.204 120.975 119.914 -0.239 0.000 2.343 441 V HA -0.249 3.865 4.120 -0.009 0.000 0.247 441 V C 2.434 178.229 176.094 -0.499 0.000 1.051 441 V CA 1.722 63.871 62.300 -0.251 0.000 1.036 441 V CB -0.424 31.352 31.823 -0.079 0.000 0.654 441 V HN 0.200 nan 8.190 nan 0.000 0.451 442 K N -0.204 119.627 120.400 -0.949 0.000 2.097 442 K HA -0.187 4.127 4.320 -0.009 0.000 0.206 442 K C 2.097 178.425 176.600 -0.454 0.000 1.049 442 K CA 1.958 57.696 56.287 -0.915 0.000 0.933 442 K CB -0.335 31.497 32.500 -1.113 0.000 0.717 442 K HN 0.479 nan 8.250 nan 0.000 0.442 443 T N 0.301 114.659 114.554 -0.327 0.000 2.684 443 T HA -0.204 4.141 4.350 -0.009 0.000 0.267 443 T C 1.435 176.079 174.700 -0.094 0.000 1.036 443 T CA 1.606 63.597 62.100 -0.182 0.000 1.148 443 T CB -0.512 68.265 68.868 -0.151 0.000 0.863 443 T HN 0.399 nan 8.240 nan 0.000 0.436 444 Y N 1.560 121.735 120.300 -0.208 0.000 2.181 444 Y HA -0.123 4.421 4.550 -0.009 0.000 0.288 444 Y C 2.304 178.115 175.900 -0.148 0.000 1.146 444 Y CA 1.248 59.253 58.100 -0.158 0.000 1.164 444 Y CB -0.510 37.858 38.460 -0.155 0.000 0.982 444 Y HN 0.139 nan 8.280 nan 0.000 0.515 445 M N -1.272 118.150 119.600 -0.296 0.000 2.108 445 M HA -0.227 4.247 4.480 -0.009 0.000 0.261 445 M C 2.166 178.256 176.300 -0.351 0.000 1.066 445 M CA 2.204 57.288 55.300 -0.360 0.000 1.107 445 M CB -0.683 31.625 32.600 -0.485 0.000 1.356 445 M HN 0.421 nan 8.290 nan 0.000 0.406 446 F N 1.196 120.887 119.950 -0.433 0.000 2.102 446 F HA -0.235 4.286 4.527 -0.009 0.000 0.298 446 F C 2.212 177.894 175.800 -0.196 0.000 1.105 446 F CA 1.726 59.578 58.000 -0.245 0.000 1.239 446 F CB -0.039 38.879 39.000 -0.136 0.000 0.991 446 F HN 0.124 nan 8.300 nan 0.000 0.474 447 E N -0.149 120.071 120.200 0.033 0.000 2.070 447 E HA -0.272 4.073 4.350 -0.009 0.000 0.197 447 E C 2.193 178.565 176.600 -0.379 0.000 1.004 447 E CA 1.697 58.032 56.400 -0.109 0.000 0.805 447 E CB -0.197 29.420 29.700 -0.138 0.000 0.744 447 E HN 0.402 nan 8.360 nan 0.000 0.451 448 M N -0.140 119.051 119.600 -0.681 0.000 2.132 448 M HA -0.061 4.413 4.480 -0.009 0.000 0.263 448 M C 2.523 178.068 176.300 -1.258 0.000 1.065 448 M CA 1.455 56.047 55.300 -1.179 0.000 1.122 448 M CB -1.382 30.237 32.600 -1.634 0.000 1.365 448 M HN 0.220 nan 8.290 nan 0.000 0.411 449 G N -0.169 108.199 108.800 -0.720 0.000 2.476 449 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.218 449 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.218 449 G C 1.481 176.437 174.900 0.093 0.000 1.164 449 G CA 1.161 46.145 45.100 -0.194 0.000 0.768 449 G HN 0.580 nan 8.290 nan 0.000 0.560 450 Q N 0.178 119.935 119.800 -0.072 0.000 2.084 450 Q HA -0.097 4.237 4.340 -0.009 0.000 0.202 450 Q C 2.747 178.514 176.000 -0.389 0.000 0.978 450 Q CA 1.697 57.238 55.803 -0.437 0.000 0.844 450 Q CB -0.193 28.135 28.738 -0.683 0.000 0.898 450 Q HN 0.434 nan 8.270 nan 0.000 0.426 451 S N -0.040 115.447 115.700 -0.356 0.000 2.370 451 S HA -0.157 4.308 4.470 -0.009 0.000 0.226 451 S C 1.285 175.832 174.600 -0.088 0.000 1.033 451 S CA 1.236 59.272 58.200 -0.273 0.000 1.011 451 S CB -0.396 62.596 63.200 -0.348 0.000 0.852 451 S HN 0.518 nan 8.310 nan 0.000 0.457 452 W N 1.361 122.598 121.300 -0.104 0.000 2.355 452 W HA -0.006 4.649 4.660 -0.009 0.000 0.309 452 W C 2.350 178.811 176.519 -0.097 0.000 1.206 452 W CA -0.012 57.278 57.345 -0.091 0.000 1.284 452 W CB -1.511 27.898 29.460 -0.087 0.000 1.145 452 W HN 0.111 nan 8.180 nan 0.000 0.502 453 V N 0.669 120.673 119.914 0.151 0.000 2.343 453 V HA -0.319 3.796 4.120 -0.009 0.000 0.247 453 V C 2.330 178.298 176.094 -0.210 0.000 1.051 453 V CA 1.649 63.955 62.300 0.011 0.000 1.036 453 V CB -0.787 31.107 31.823 0.118 0.000 0.654 453 V HN 0.047 nan 8.190 nan 0.000 0.451 454 M N -0.446 118.994 119.600 -0.267 0.000 2.476 454 M HA 0.108 4.583 4.480 -0.009 0.000 0.262 454 M C 1.885 178.183 176.300 -0.004 0.000 1.079 454 M CA 1.333 56.476 55.300 -0.261 0.000 1.104 454 M CB -1.255 31.222 32.600 -0.205 0.000 1.409 454 M HN 0.606 nan 8.290 nan 0.000 0.467 455 G N 0.762 109.579 108.800 0.028 0.000 2.162 455 G HA2 -0.310 3.644 3.960 -0.009 0.000 0.260 455 G HA3 -0.310 3.644 3.960 -0.009 0.000 0.260 455 G C 0.904 175.840 174.900 0.060 0.000 0.976 455 G CA 0.997 46.140 45.100 0.072 0.000 0.655 455 G HN 0.521 nan 8.290 nan 0.000 0.533 456 T N -2.665 111.907 114.554 0.029 0.000 3.055 456 T HA 0.337 4.681 4.350 -0.009 0.000 0.265 456 T C 0.891 175.615 174.700 0.040 0.000 1.111 456 T CA 1.356 63.468 62.100 0.019 0.000 1.118 456 T CB 0.437 69.294 68.868 -0.018 0.000 0.909 456 T HN 0.486 nan 8.240 nan 0.000 0.501 457 K N 1.453 121.904 120.400 0.085 0.000 2.378 457 K HA 0.355 4.669 4.320 -0.009 0.000 0.252 457 K C -1.615 175.153 176.600 0.280 0.000 0.931 457 K CA -0.836 55.553 56.287 0.171 0.000 0.794 457 K CB 1.888 34.482 32.500 0.158 0.000 1.181 457 K HN 0.006 nan 8.250 nan 0.000 0.425 458 D N 3.824 124.335 120.400 0.186 0.000 2.295 458 D HA 0.124 4.759 4.640 -0.009 0.000 0.248 458 D C -1.733 174.566 176.300 -0.001 0.000 1.154 458 D CA -2.259 51.787 54.000 0.076 0.000 0.857 458 D CB 1.532 42.350 40.800 0.030 0.000 1.117 458 D HN 0.137 nan 8.370 nan 0.000 0.468 459 P HA -0.123 nan 4.420 nan 0.000 0.218 459 P C 1.025 178.112 177.300 -0.354 0.000 1.149 459 P CA 0.873 63.499 63.100 -0.791 0.000 0.817 459 P CB 0.497 31.538 31.700 -1.100 0.000 0.785 460 E N 0.787 120.836 120.200 -0.251 0.000 2.072 460 E HA -0.146 4.199 4.350 -0.009 0.000 0.191 460 E C 1.820 178.417 176.600 -0.005 0.000 0.985 460 E CA 1.496 57.803 56.400 -0.155 0.000 0.801 460 E CB -0.518 29.080 29.700 -0.169 0.000 0.750 460 E HN 0.105 nan 8.360 nan 0.000 0.452 461 K N -0.831 119.579 120.400 0.016 0.000 2.228 461 K HA 0.005 4.320 4.320 -0.009 0.000 0.202 461 K C 1.720 178.404 176.600 0.141 0.000 1.051 461 K CA 1.448 57.777 56.287 0.070 0.000 0.960 461 K CB 0.173 32.705 32.500 0.053 0.000 0.743 461 K HN 0.274 nan 8.250 nan 0.000 0.458 462 T N -2.543 112.135 114.554 0.206 0.000 3.069 462 T HA -0.019 4.326 4.350 -0.009 0.000 0.252 462 T C 1.284 176.216 174.700 0.386 0.000 1.053 462 T CA -0.546 61.731 62.100 0.295 0.000 0.964 462 T CB -0.152 68.953 68.868 0.395 0.000 1.005 462 T HN 0.336 nan 8.240 nan 0.000 0.532 463 W N 2.425 123.810 121.300 0.142 0.000 2.358 463 W HA -0.163 4.492 4.660 -0.009 0.000 0.303 463 W C 1.485 178.159 176.519 0.258 0.000 1.208 463 W CA 1.268 58.726 57.345 0.189 0.000 1.274 463 W CB -0.305 29.171 29.460 0.026 0.000 1.138 463 W HN 0.338 nan 8.180 nan 0.000 0.515 464 N N 0.540 119.403 118.700 0.271 0.000 2.084 464 N HA -0.238 4.497 4.740 -0.009 0.000 0.190 464 N C 1.364 176.926 175.510 0.087 0.000 1.030 464 N CA 2.291 55.425 53.050 0.139 0.000 0.849 464 N CB -0.669 37.904 38.487 0.143 0.000 1.012 464 N HN 0.071 nan 8.380 nan 0.000 0.423 465 D N -0.956 119.524 120.400 0.133 0.000 2.123 465 D HA -0.244 4.391 4.640 -0.009 0.000 0.196 465 D C 1.854 178.237 176.300 0.138 0.000 0.992 465 D CA 0.982 55.055 54.000 0.121 0.000 0.833 465 D CB -0.140 40.748 40.800 0.146 0.000 0.954 465 D HN 0.382 nan 8.370 nan 0.000 0.455 466 Y N 0.793 121.121 120.300 0.048 0.000 2.145 466 Y HA -0.173 4.372 4.550 -0.009 0.000 0.286 466 Y C 2.147 177.992 175.900 -0.091 0.000 1.145 466 Y CA 1.657 59.779 58.100 0.038 0.000 1.148 466 Y CB -0.402 38.075 38.460 0.028 0.000 0.981 466 Y HN 0.009 nan 8.280 nan 0.000 0.507 467 Q N 0.307 119.904 119.800 -0.338 0.000 2.170 467 Q HA -0.251 4.083 4.340 -0.009 0.000 0.203 467 Q C 2.274 178.194 176.000 -0.133 0.000 0.976 467 Q CA 1.856 57.450 55.803 -0.348 0.000 0.858 467 Q CB -0.427 28.175 28.738 -0.227 0.000 0.907 467 Q HN 0.718 nan 8.270 nan 0.000 0.433 468 Q N 0.124 119.878 119.800 -0.076 0.000 2.119 468 Q HA -0.166 4.169 4.340 -0.009 0.000 0.201 468 Q C 1.877 177.832 176.000 -0.075 0.000 0.972 468 Q CA 0.877 56.656 55.803 -0.040 0.000 0.847 468 Q CB 0.258 28.986 28.738 -0.017 0.000 0.903 468 Q HN 0.254 nan 8.270 nan 0.000 0.433 469 Q N 0.452 120.181 119.800 -0.118 0.000 2.079 469 Q HA -0.101 4.233 4.340 -0.009 0.000 0.200 469 Q C 2.311 178.148 176.000 -0.271 0.000 0.974 469 Q CA 0.988 56.657 55.803 -0.223 0.000 0.840 469 Q CB -0.231 28.329 28.738 -0.296 0.000 0.898 469 Q HN 0.466 nan 8.270 nan 0.000 0.430 470 L N 0.594 121.648 121.223 -0.282 0.000 2.012 470 L HA -0.234 4.101 4.340 -0.009 0.000 0.210 470 L C 2.640 179.495 176.870 -0.025 0.000 1.073 470 L CA 1.476 56.164 54.840 -0.253 0.000 0.748 470 L CB -0.504 41.275 42.059 -0.467 0.000 0.891 470 L HN 0.217 nan 8.230 nan 0.000 0.431 471 K N 0.277 120.742 120.400 0.108 0.000 2.026 471 K HA -0.191 4.124 4.320 -0.009 0.000 0.208 471 K C 1.886 178.484 176.600 -0.003 0.000 1.048 471 K CA 1.827 58.227 56.287 0.188 0.000 0.929 471 K CB 0.012 32.598 32.500 0.144 0.000 0.713 471 K HN 0.213 nan 8.250 nan 0.000 0.439 472 N N 0.641 119.305 118.700 -0.061 0.000 2.223 472 N HA -0.103 4.632 4.740 -0.009 0.000 0.185 472 N C 1.093 176.525 175.510 -0.131 0.000 1.016 472 N CA 1.106 54.100 53.050 -0.093 0.000 0.863 472 N CB 0.004 38.432 38.487 -0.099 0.000 0.983 472 N HN 0.175 nan 8.380 nan 0.000 0.429 473 R N -0.646 119.758 120.500 -0.161 0.000 2.319 473 R HA 0.204 4.539 4.340 -0.009 0.000 0.204 473 R C 0.780 176.961 176.300 -0.199 0.000 0.954 473 R CA 0.515 56.528 56.100 -0.146 0.000 1.066 473 R CB 0.178 30.358 30.300 -0.200 0.000 0.991 473 R HN 0.249 nan 8.270 nan 0.000 0.486 474 G N 0.391 108.983 108.800 -0.346 0.000 2.175 474 G HA2 -0.351 3.604 3.960 -0.009 0.000 0.244 474 G HA3 -0.351 3.604 3.960 -0.009 0.000 0.244 474 G C 0.545 175.278 174.900 -0.278 0.000 0.982 474 G CA 0.105 44.761 45.100 -0.741 0.000 0.641 474 G HN 0.449 nan 8.290 nan 0.000 0.527 475 F N 0.627 120.440 119.950 -0.227 0.000 2.126 475 F HA -0.041 4.480 4.527 -0.009 0.000 0.299 475 F C 2.370 178.007 175.800 -0.271 0.000 1.096 475 F CA 2.293 60.172 58.000 -0.201 0.000 1.255 475 F CB -0.068 38.711 39.000 -0.369 0.000 0.997 475 F HN 0.263 nan 8.300 nan 0.000 0.479 476 Y N 0.341 120.541 120.300 -0.167 0.000 2.457 476 Y HA -0.135 4.410 4.550 -0.009 0.000 0.292 476 Y C 2.488 178.247 175.900 -0.235 0.000 1.125 476 Y CA 1.066 58.998 58.100 -0.280 0.000 1.254 476 Y CB -0.509 37.894 38.460 -0.095 0.000 1.012 476 Y HN 0.169 nan 8.280 nan 0.000 0.555 477 Q N -0.444 119.303 119.800 -0.089 0.000 2.084 477 Q HA -0.164 4.170 4.340 -0.009 0.000 0.202 477 Q C 2.352 178.319 176.000 -0.055 0.000 0.978 477 Q CA 1.833 57.595 55.803 -0.068 0.000 0.844 477 Q CB -0.305 28.366 28.738 -0.112 0.000 0.898 477 Q HN 0.349 nan 8.270 nan 0.000 0.426 478 V N 0.787 120.649 119.914 -0.087 0.000 2.295 478 V HA -0.276 3.838 4.120 -0.009 0.000 0.246 478 V C 2.289 178.243 176.094 -0.234 0.000 1.049 478 V CA 1.388 63.643 62.300 -0.076 0.000 1.024 478 V CB -0.455 31.355 31.823 -0.022 0.000 0.648 478 V HN 0.424 nan 8.190 nan 0.000 0.447 479 M N -0.773 118.577 119.600 -0.417 0.000 2.149 479 M HA -0.146 4.328 4.480 -0.009 0.000 0.261 479 M C 2.138 178.313 176.300 -0.209 0.000 1.064 479 M CA 1.913 56.978 55.300 -0.392 0.000 1.102 479 M CB -1.011 31.283 32.600 -0.509 0.000 1.369 479 M HN 0.308 nan 8.290 nan 0.000 0.408 480 I N -0.210 120.279 120.570 -0.134 0.000 2.439 480 I HA -0.191 3.974 4.170 -0.009 0.000 0.251 480 I C 2.276 178.358 176.117 -0.058 0.000 1.139 480 I CA 0.727 61.987 61.300 -0.067 0.000 1.438 480 I CB -0.340 37.643 38.000 -0.029 0.000 1.085 480 I HN 0.145 nan 8.210 nan 0.000 0.427 481 V N -2.042 117.837 119.914 -0.059 0.000 2.548 481 V HA -0.187 3.927 4.120 -0.009 0.000 0.249 481 V C 2.392 178.448 176.094 -0.064 0.000 1.055 481 V CA 1.118 63.398 62.300 -0.034 0.000 1.065 481 V CB -0.627 31.198 31.823 0.003 0.000 0.681 481 V HN 0.260 nan 8.190 nan 0.000 0.462 482 M N 0.316 119.831 119.600 -0.142 0.000 2.117 482 M HA -0.151 4.323 4.480 -0.009 0.000 0.262 482 M C 2.374 178.634 176.300 -0.067 0.000 1.065 482 M CA 2.376 57.563 55.300 -0.189 0.000 1.114 482 M CB -1.097 31.231 32.600 -0.453 0.000 1.361 482 M HN 0.539 nan 8.290 nan 0.000 0.408 483 Q N 0.805 120.563 119.800 -0.069 0.000 2.079 483 Q HA -0.086 4.248 4.340 -0.009 0.000 0.200 483 Q C 1.956 178.003 176.000 0.077 0.000 0.974 483 Q CA 1.557 57.361 55.803 0.003 0.000 0.840 483 Q CB -0.032 28.687 28.738 -0.033 0.000 0.898 483 Q HN 0.271 nan 8.270 nan 0.000 0.430 484 K N -0.191 120.228 120.400 0.032 0.000 2.032 484 K HA -0.109 4.206 4.320 -0.009 0.000 0.209 484 K C 1.996 178.628 176.600 0.053 0.000 1.048 484 K CA 1.240 57.550 56.287 0.039 0.000 0.927 484 K CB -0.462 32.046 32.500 0.015 0.000 0.712 484 K HN 0.307 nan 8.250 nan 0.000 0.441 485 A N 0.715 123.561 122.820 0.044 0.000 1.908 485 A HA -0.223 4.092 4.320 -0.009 0.000 0.218 485 A C 2.148 179.790 177.584 0.096 0.000 1.181 485 A CA 1.509 53.569 52.037 0.038 0.000 0.627 485 A CB -0.878 18.127 19.000 0.008 0.000 0.818 485 A HN 0.409 nan 8.150 nan 0.000 0.445 486 Y N 1.066 121.407 120.300 0.068 0.000 2.128 486 Y HA -0.258 4.287 4.550 -0.009 0.000 0.284 486 Y C 1.963 177.989 175.900 0.210 0.000 1.154 486 Y CA 2.236 60.453 58.100 0.195 0.000 1.149 486 Y CB -0.163 38.374 38.460 0.128 0.000 0.976 486 Y HN 0.359 nan 8.280 nan 0.000 0.505 487 D N -0.365 120.178 120.400 0.239 0.000 2.117 487 D HA -0.160 4.475 4.640 -0.009 0.000 0.198 487 D C 2.290 178.604 176.300 0.024 0.000 0.982 487 D CA 1.006 55.091 54.000 0.142 0.000 0.828 487 D CB -0.368 40.509 40.800 0.129 0.000 0.967 487 D HN 0.284 nan 8.370 nan 0.000 0.464 488 R N 0.575 121.076 120.500 0.002 0.000 2.094 488 R HA -0.190 4.144 4.340 -0.009 0.000 0.239 488 R C 2.219 178.453 176.300 -0.110 0.000 1.137 488 R CA 1.680 57.755 56.100 -0.042 0.000 0.943 488 R CB -0.265 30.013 30.300 -0.036 0.000 0.850 488 R HN 0.293 nan 8.270 nan 0.000 0.433 489 Q N -0.737 118.958 119.800 -0.174 0.000 1.917 489 Q HA -0.144 4.190 4.340 -0.009 0.000 0.205 489 Q C 0.180 175.926 176.000 -0.423 0.000 0.988 489 Q CA 1.443 57.021 55.803 -0.375 0.000 0.851 489 Q CB -0.229 28.151 28.738 -0.597 0.000 0.916 489 Q HN 0.221 nan 8.270 nan 0.000 0.424 490 Y N 0.000 120.095 120.300 -0.342 0.000 2.660 490 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 490 Y CA 0.000 57.911 58.100 -0.315 0.000 1.940 490 Y CB 0.000 38.111 38.460 -0.582 0.000 1.050 490 Y HN 0.000 nan 8.280 nan 0.000 0.758