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 3ox4_1_D DATA FIRST_RESID 2 DATA SEQUENCE ASSTFYIPFV NEMGEGSLEK AIKDLNGSGF KNALIVSDAF MNKSGVVKQV DATA SEQUENCE ADLLKAQGIN SAVYDGVMPN PTVTAVLEGL KILKDNNSDF VISLGGGSPH DATA SEQUENCE DCAKAIALVA TNGGEVKDYE GIDKSKKPAL PLMSINTTAG TASEMTRFCI DATA SEQUENCE ITDEVRHVKM AIVDRHVTPM VSVNDPLLMV GMPKGLTAAT GMDALTHAFE DATA SEQUENCE AYSSTAATPI TDACALKAAS MIAKNLKTAC DNGKDMPARE AMAYAQFLAG DATA SEQUENCE MAFNNASLGY VHAMAHQLGG YYNLPHGVCN AVLLPHVLAY NASVVAGRLK DATA SEQUENCE DVGVAMGLDI ANLGDKEGAE ATIQAVRDLA ASIGIPANLT ELGAKKEDVP DATA SEQUENCE LLADHALKDA CALTNPRQGD QKEVEELFLS AF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 S N 0.740 116.446 115.700 0.010 0.000 2.560 3 S HA 0.529 5.000 4.470 0.003 0.000 0.276 3 S C 0.778 175.387 174.600 0.015 0.000 1.350 3 S CA 0.846 59.051 58.200 0.009 0.000 1.024 3 S CB 0.165 63.370 63.200 0.009 0.000 0.864 3 S HN 2.086 nan 8.310 nan 0.000 0.536 4 S N 1.038 116.744 115.700 0.009 0.000 2.625 4 S HA 0.754 5.226 4.470 0.003 0.000 0.271 4 S C -1.236 173.353 174.600 -0.018 0.000 1.161 4 S CA -0.894 57.315 58.200 0.015 0.000 0.820 4 S CB 1.861 65.079 63.200 0.031 0.000 1.137 4 S HN 0.530 nan 8.310 nan 0.000 0.470 5 T N 1.854 116.381 114.554 -0.046 0.000 2.916 5 T HA 0.572 4.924 4.350 0.003 0.000 0.298 5 T C -1.788 172.777 174.700 -0.225 0.000 1.031 5 T CA -0.314 61.661 62.100 -0.209 0.000 0.993 5 T CB 1.052 69.680 68.868 -0.399 0.000 1.045 5 T HN 0.577 nan 8.240 nan 0.000 0.454 6 F N 3.766 123.496 119.950 -0.366 0.000 2.375 6 F HA 0.611 5.132 4.527 -0.010 0.000 0.361 6 F C -1.370 174.235 175.800 -0.325 0.000 1.117 6 F CA -1.038 56.812 58.000 -0.249 0.000 1.037 6 F CB 0.514 39.438 39.000 -0.127 0.000 1.192 6 F HN 0.508 nan 8.300 nan 0.000 0.452 7 Y N 6.965 126.931 120.300 -0.556 0.000 2.361 7 Y HA 0.730 5.293 4.550 0.022 0.000 0.332 7 Y C -0.034 175.523 175.900 -0.571 0.000 1.101 7 Y CA -0.920 56.927 58.100 -0.422 0.000 1.137 7 Y CB 1.595 39.822 38.460 -0.387 0.000 1.207 7 Y HN 0.574 nan 8.280 nan 0.000 0.463 8 I N 3.221 123.727 120.570 -0.106 0.000 2.739 8 I HA 0.324 4.496 4.170 0.003 0.000 0.295 8 I C -2.981 173.183 176.117 0.078 0.000 1.677 8 I CA -2.111 59.139 61.300 -0.085 0.000 0.976 8 I CB 2.306 40.303 38.000 -0.005 0.000 1.430 8 I HN 0.359 nan 8.210 nan 0.000 0.525 9 P HA 0.186 nan 4.420 nan 0.000 0.269 9 P C 0.057 177.520 177.300 0.271 0.000 1.215 9 P CA -0.065 63.136 63.100 0.167 0.000 0.780 9 P CB 0.374 32.161 31.700 0.143 0.000 0.898 10 F N 1.188 121.179 119.950 0.069 0.000 2.171 10 F HA -0.052 4.469 4.527 -0.010 0.000 0.300 10 F C 0.818 176.659 175.800 0.068 0.000 1.090 10 F CA 1.379 59.420 58.000 0.067 0.000 1.293 10 F CB 0.196 39.228 39.000 0.054 0.000 1.013 10 F HN -0.017 nan 8.300 nan 0.000 0.486 11 V N 1.032 121.093 119.914 0.245 0.000 2.686 11 V HA 0.318 4.439 4.120 0.003 0.000 0.306 11 V C -0.952 175.211 176.094 0.116 0.000 1.065 11 V CA -1.031 61.351 62.300 0.138 0.000 0.894 11 V CB 1.995 33.901 31.823 0.139 0.000 1.004 11 V HN 0.023 nan 8.190 nan 0.000 0.424 12 N N 3.466 122.201 118.700 0.058 0.000 2.576 12 N HA 0.327 5.069 4.740 0.003 0.000 0.269 12 N C -1.072 174.385 175.510 -0.088 0.000 1.058 12 N CA -0.627 52.422 53.050 -0.000 0.000 0.860 12 N CB 2.270 40.735 38.487 -0.037 0.000 1.249 12 N HN 0.589 nan 8.380 nan 0.000 0.525 13 E N 2.524 122.692 120.200 -0.054 0.000 2.229 13 E HA 0.387 4.739 4.350 0.003 0.000 0.283 13 E C -0.022 176.500 176.600 -0.130 0.000 1.030 13 E CA 0.114 56.476 56.400 -0.062 0.000 0.836 13 E CB 1.648 31.341 29.700 -0.011 0.000 1.068 13 E HN 0.494 nan 8.360 nan 0.000 0.401 14 M N 0.454 119.959 119.600 -0.157 0.000 2.593 14 M HA 0.595 5.076 4.480 0.003 0.000 0.290 14 M C 0.068 176.261 176.300 -0.177 0.000 1.244 14 M CA -0.573 54.569 55.300 -0.262 0.000 0.857 14 M CB 2.703 35.004 32.600 -0.497 0.000 1.738 14 M HN 0.634 nan 8.290 nan 0.000 0.461 15 G N 1.246 109.910 108.800 -0.227 0.000 2.707 15 G HA2 -0.145 3.817 3.960 0.003 0.000 0.686 15 G HA3 -0.145 3.817 3.960 0.003 0.000 0.686 15 G C -0.880 174.000 174.900 -0.034 0.000 1.315 15 G CA -0.702 44.348 45.100 -0.082 0.000 0.832 15 G HN 0.978 nan 8.290 nan 0.000 0.573 16 E N 0.468 120.670 120.200 0.003 0.000 2.493 16 E HA 0.390 4.742 4.350 0.003 0.000 0.255 16 E C 1.538 178.145 176.600 0.011 0.000 0.999 16 E CA 1.311 57.718 56.400 0.010 0.000 0.934 16 E CB -0.325 29.389 29.700 0.023 0.000 0.940 16 E HN 2.394 nan 8.360 nan 0.000 0.473 17 G N 3.059 111.865 108.800 0.010 0.000 2.213 17 G HA2 -0.378 3.584 3.960 0.003 0.000 0.236 17 G HA3 -0.378 3.584 3.960 0.003 0.000 0.236 17 G C 1.014 175.920 174.900 0.011 0.000 0.991 17 G CA 0.613 45.721 45.100 0.013 0.000 0.629 17 G HN 0.825 nan 8.290 nan 0.000 0.517 18 S N 0.052 115.752 115.700 0.000 0.000 2.440 18 S HA 0.007 4.479 4.470 0.003 0.000 0.238 18 S C 2.262 176.869 174.600 0.012 0.000 1.010 18 S CA 1.773 59.972 58.200 -0.002 0.000 0.972 18 S CB -0.135 63.046 63.200 -0.031 0.000 0.774 18 S HN 1.237 nan 8.310 nan 0.000 0.501 19 L N 3.286 124.519 121.223 0.017 0.000 1.976 19 L HA -0.122 4.219 4.340 0.003 0.000 0.209 19 L C 2.697 179.589 176.870 0.037 0.000 1.071 19 L CA 2.420 57.278 54.840 0.030 0.000 0.746 19 L CB -1.085 40.991 42.059 0.029 0.000 0.890 19 L HN 0.405 nan 8.230 nan 0.000 0.432 20 E N -0.240 119.979 120.200 0.031 0.000 2.085 20 E HA -0.293 4.059 4.350 0.003 0.000 0.194 20 E C 2.070 178.692 176.600 0.037 0.000 0.994 20 E CA 1.302 57.723 56.400 0.034 0.000 0.801 20 E CB -0.826 28.890 29.700 0.027 0.000 0.743 20 E HN 0.498 nan 8.360 nan 0.000 0.453 21 K N 1.474 121.892 120.400 0.031 0.000 2.032 21 K HA -0.106 4.216 4.320 0.003 0.000 0.209 21 K C 2.156 178.781 176.600 0.042 0.000 1.048 21 K CA 1.578 57.883 56.287 0.031 0.000 0.927 21 K CB -0.400 32.114 32.500 0.023 0.000 0.712 21 K HN 0.164 nan 8.250 nan 0.000 0.441 22 A N 1.461 124.310 122.820 0.048 0.000 1.902 22 A HA -0.135 4.186 4.320 0.003 0.000 0.217 22 A C 2.153 179.791 177.584 0.090 0.000 1.181 22 A CA 1.339 53.416 52.037 0.067 0.000 0.623 22 A CB -0.359 18.683 19.000 0.071 0.000 0.818 22 A HN 0.284 nan 8.150 nan 0.000 0.443 23 I N 0.011 120.633 120.570 0.087 0.000 2.286 23 I HA -0.173 3.999 4.170 0.003 0.000 0.245 23 I C 2.124 178.294 176.117 0.088 0.000 1.104 23 I CA 1.387 62.750 61.300 0.105 0.000 1.397 23 I CB -1.200 36.853 38.000 0.089 0.000 1.072 23 I HN 0.375 nan 8.210 nan 0.000 0.417 24 K N 0.633 121.071 120.400 0.063 0.000 2.147 24 K HA -0.184 4.137 4.320 0.003 0.000 0.205 24 K C 1.291 177.919 176.600 0.047 0.000 1.049 24 K CA 1.268 57.584 56.287 0.049 0.000 0.936 24 K CB -0.175 32.347 32.500 0.037 0.000 0.722 24 K HN 0.271 nan 8.250 nan 0.000 0.446 25 D N 0.918 121.349 120.400 0.052 0.000 2.371 25 D HA -0.048 4.594 4.640 0.003 0.000 0.221 25 D C 1.435 177.762 176.300 0.045 0.000 0.986 25 D CA 0.612 54.639 54.000 0.045 0.000 0.899 25 D CB 0.031 40.861 40.800 0.050 0.000 0.902 25 D HN 0.166 nan 8.370 nan 0.000 0.530 26 L N 0.024 121.288 121.223 0.068 0.000 2.554 26 L HA 0.017 4.358 4.340 0.003 0.000 0.226 26 L C 1.095 177.981 176.870 0.027 0.000 1.137 26 L CA -0.083 54.801 54.840 0.073 0.000 0.863 26 L CB -0.273 41.878 42.059 0.153 0.000 0.985 26 L HN -0.039 nan 8.230 nan 0.000 0.451 27 N N 1.381 120.095 118.700 0.023 0.000 2.440 27 N HA -0.033 4.709 4.740 0.003 0.000 0.265 27 N C 0.979 176.470 175.510 -0.031 0.000 1.239 27 N CA 1.301 54.354 53.050 0.004 0.000 0.909 27 N CB 0.878 39.371 38.487 0.011 0.000 1.066 27 N HN 0.330 nan 8.380 nan 0.000 0.474 28 G N 2.268 111.037 108.800 -0.052 0.000 2.136 28 G HA2 -0.305 3.656 3.960 0.003 0.000 0.242 28 G HA3 -0.305 3.656 3.960 0.003 0.000 0.242 28 G C 0.916 175.724 174.900 -0.153 0.000 0.989 28 G CA 0.696 45.746 45.100 -0.083 0.000 0.682 28 G HN 0.773 nan 8.290 nan 0.000 0.522 29 S N -1.304 114.265 115.700 -0.217 0.000 2.425 29 S HA 0.404 4.876 4.470 0.003 0.000 0.225 29 S C 2.359 176.566 174.600 -0.655 0.000 1.024 29 S CA 1.634 59.561 58.200 -0.454 0.000 0.951 29 S CB 0.236 63.123 63.200 -0.523 0.000 0.796 29 S HN 2.358 nan 8.310 nan 0.000 0.498 30 G N 0.252 108.795 108.800 -0.430 0.000 2.232 30 G HA2 -0.183 3.778 3.960 0.003 0.000 0.226 30 G HA3 -0.183 3.778 3.960 0.003 0.000 0.226 30 G C -0.096 174.660 174.900 -0.240 0.000 0.996 30 G CA -0.133 44.768 45.100 -0.333 0.000 0.626 30 G HN 0.442 nan 8.290 nan 0.000 0.509 31 F N 1.242 121.142 119.950 -0.083 0.000 2.506 31 F HA 0.548 5.076 4.527 0.001 0.000 0.351 31 F C 1.621 177.432 175.800 0.019 0.000 1.136 31 F CA 0.385 58.358 58.000 -0.045 0.000 1.298 31 F CB 0.888 39.813 39.000 -0.124 0.000 1.145 31 F HN 0.024 nan 8.300 nan 0.000 0.593 32 K N 0.478 121.030 120.400 0.253 0.000 2.511 32 K HA 0.196 4.517 4.320 0.003 0.000 0.209 32 K C -0.433 176.257 176.600 0.150 0.000 1.301 32 K CA -0.018 56.363 56.287 0.157 0.000 0.967 32 K CB 0.616 33.175 32.500 0.099 0.000 1.109 32 K HN 0.439 nan 8.250 nan 0.000 0.561 33 N N 1.081 119.884 118.700 0.172 0.000 2.533 33 N HA 0.304 5.046 4.740 0.003 0.000 0.289 33 N C -1.623 173.957 175.510 0.117 0.000 1.103 33 N CA -0.214 52.907 53.050 0.119 0.000 0.877 33 N CB 2.203 40.737 38.487 0.079 0.000 1.419 33 N HN 0.041 nan 8.380 nan 0.000 0.517 34 A N 1.621 124.482 122.820 0.068 0.000 2.312 34 A HA 0.659 4.981 4.320 0.003 0.000 0.328 34 A C -0.583 176.928 177.584 -0.123 0.000 1.158 34 A CA -0.591 51.398 52.037 -0.080 0.000 0.821 34 A CB 0.927 19.793 19.000 -0.223 0.000 1.170 34 A HN 0.545 nan 8.150 nan 0.000 0.490 35 L N 2.988 124.100 121.223 -0.185 0.000 2.276 35 L HA 0.539 4.881 4.340 0.003 0.000 0.286 35 L C -0.832 175.949 176.870 -0.148 0.000 1.024 35 L CA -0.124 54.647 54.840 -0.115 0.000 0.826 35 L CB 0.376 42.388 42.059 -0.080 0.000 1.211 35 L HN 0.552 nan 8.230 nan 0.000 0.422 36 I N 6.012 126.525 120.570 -0.094 0.000 2.312 36 I HA 0.256 4.427 4.170 0.003 0.000 0.291 36 I C -0.477 175.629 176.117 -0.020 0.000 1.031 36 I CA -0.549 60.699 61.300 -0.087 0.000 1.293 36 I CB 1.211 39.169 38.000 -0.069 0.000 1.403 36 I HN 0.260 nan 8.210 nan 0.000 0.484 37 V N 6.059 125.962 119.914 -0.018 0.000 2.347 37 V HA 0.482 4.604 4.120 0.003 0.000 0.280 37 V C 0.082 176.151 176.094 -0.041 0.000 1.021 37 V CA 0.033 62.350 62.300 0.029 0.000 0.847 37 V CB 1.215 33.078 31.823 0.067 0.000 0.990 37 V HN 0.857 nan 8.190 nan 0.000 0.444 38 S N 3.172 118.813 115.700 -0.097 0.000 2.790 38 S HA 0.497 4.968 4.470 0.003 0.000 0.292 38 S C -1.561 172.955 174.600 -0.141 0.000 1.197 38 S CA -0.803 57.336 58.200 -0.103 0.000 0.851 38 S CB 1.881 65.041 63.200 -0.066 0.000 1.217 38 S HN 0.707 nan 8.310 nan 0.000 0.526 39 D N 1.052 121.406 120.400 -0.077 0.000 2.388 39 D HA 0.488 5.129 4.640 0.003 0.000 0.254 39 D C 0.890 177.169 176.300 -0.036 0.000 1.111 39 D CA 0.000 53.970 54.000 -0.050 0.000 0.993 39 D CB 1.330 42.151 40.800 0.036 0.000 1.118 39 D HN 0.579 nan 8.370 nan 0.000 0.502 40 A N 0.614 123.421 122.820 -0.022 0.000 2.066 40 A HA -0.123 4.199 4.320 0.003 0.000 0.218 40 A C 1.694 179.289 177.584 0.018 0.000 1.157 40 A CA 0.727 52.749 52.037 -0.024 0.000 0.670 40 A CB -0.545 18.444 19.000 -0.019 0.000 0.804 40 A HN 0.553 nan 8.150 nan 0.000 0.453 41 F N 0.117 120.031 119.950 -0.060 0.000 2.074 41 F HA -0.117 4.412 4.527 0.002 0.000 0.293 41 F C 2.197 177.973 175.800 -0.041 0.000 1.116 41 F CA 1.761 59.735 58.000 -0.044 0.000 1.212 41 F CB -0.170 38.807 39.000 -0.038 0.000 0.998 41 F HN 0.075 nan 8.300 nan 0.000 0.471 42 M N 0.529 120.222 119.600 0.155 0.000 2.260 42 M HA -0.276 4.206 4.480 0.003 0.000 0.261 42 M C 1.901 178.144 176.300 -0.095 0.000 1.066 42 M CA 1.566 56.890 55.300 0.039 0.000 1.082 42 M CB -2.026 30.625 32.600 0.084 0.000 1.388 42 M HN 0.465 nan 8.290 nan 0.000 0.419 43 N N 0.742 119.384 118.700 -0.097 0.000 2.207 43 N HA -0.151 4.590 4.740 0.003 0.000 0.182 43 N C 1.721 177.149 175.510 -0.138 0.000 1.020 43 N CA 0.983 53.974 53.050 -0.099 0.000 0.858 43 N CB 0.184 38.624 38.487 -0.079 0.000 0.991 43 N HN 0.489 nan 8.380 nan 0.000 0.427 44 K N 0.297 120.582 120.400 -0.192 0.000 2.155 44 K HA -0.007 4.315 4.320 0.003 0.000 0.203 44 K C 1.936 178.371 176.600 -0.276 0.000 1.052 44 K CA 1.498 57.660 56.287 -0.208 0.000 0.948 44 K CB -0.204 32.176 32.500 -0.199 0.000 0.728 44 K HN 0.081 nan 8.250 nan 0.000 0.448 45 S N 0.038 115.467 115.700 -0.451 0.000 2.507 45 S HA 0.089 4.560 4.470 0.003 0.000 0.235 45 S C 1.567 176.039 174.600 -0.213 0.000 0.988 45 S CA 0.542 58.482 58.200 -0.433 0.000 0.944 45 S CB -0.326 62.452 63.200 -0.705 0.000 0.762 45 S HN 0.694 nan 8.310 nan 0.000 0.526 46 G N -0.121 108.581 108.800 -0.163 0.000 2.176 46 G HA2 -0.270 3.692 3.960 0.003 0.000 0.232 46 G HA3 -0.270 3.692 3.960 0.003 0.000 0.232 46 G C 0.671 175.535 174.900 -0.061 0.000 0.986 46 G CA 0.122 45.167 45.100 -0.093 0.000 0.643 46 G HN 0.619 nan 8.290 nan 0.000 0.522 47 V N 0.439 120.317 119.914 -0.061 0.000 2.453 47 V HA -0.111 4.010 4.120 0.003 0.000 0.247 47 V C 2.804 178.886 176.094 -0.020 0.000 1.048 47 V CA 1.947 64.234 62.300 -0.022 0.000 1.049 47 V CB -0.458 31.369 31.823 0.007 0.000 0.672 47 V HN 0.315 nan 8.190 nan 0.000 0.457 48 V N 0.294 120.188 119.914 -0.034 0.000 2.343 48 V HA -0.258 3.864 4.120 0.003 0.000 0.247 48 V C 2.526 178.605 176.094 -0.025 0.000 1.051 48 V CA 2.280 64.562 62.300 -0.031 0.000 1.036 48 V CB -0.635 31.163 31.823 -0.041 0.000 0.654 48 V HN 0.522 nan 8.190 nan 0.000 0.451 49 K N 0.573 120.956 120.400 -0.029 0.000 2.026 49 K HA -0.225 4.097 4.320 0.003 0.000 0.208 49 K C 2.273 178.866 176.600 -0.011 0.000 1.048 49 K CA 1.944 58.219 56.287 -0.021 0.000 0.929 49 K CB -0.513 31.971 32.500 -0.026 0.000 0.713 49 K HN 0.540 nan 8.250 nan 0.000 0.439 50 Q N -0.074 119.720 119.800 -0.011 0.000 2.077 50 Q HA -0.168 4.173 4.340 0.003 0.000 0.206 50 Q C 1.828 177.831 176.000 0.006 0.000 0.989 50 Q CA 2.228 58.031 55.803 -0.001 0.000 0.853 50 Q CB -0.101 28.637 28.738 -0.000 0.000 0.907 50 Q HN 0.196 nan 8.270 nan 0.000 0.418 51 V N 1.032 120.948 119.914 0.004 0.000 2.343 51 V HA -0.253 3.868 4.120 0.003 0.000 0.247 51 V C 2.413 178.513 176.094 0.009 0.000 1.051 51 V CA 1.765 64.070 62.300 0.008 0.000 1.036 51 V CB -1.052 30.770 31.823 -0.001 0.000 0.654 51 V HN 0.558 nan 8.190 nan 0.000 0.451 52 A N -0.276 122.545 122.820 0.001 0.000 1.972 52 A HA -0.230 4.091 4.320 0.003 0.000 0.219 52 A C 1.963 179.556 177.584 0.016 0.000 1.169 52 A CA 1.921 53.962 52.037 0.005 0.000 0.635 52 A CB -0.504 18.494 19.000 -0.002 0.000 0.810 52 A HN 0.551 nan 8.150 nan 0.000 0.446 53 D N 0.022 120.430 120.400 0.014 0.000 2.123 53 D HA -0.063 4.578 4.640 0.003 0.000 0.200 53 D C 1.949 178.265 176.300 0.026 0.000 0.976 53 D CA 0.844 54.855 54.000 0.017 0.000 0.831 53 D CB -0.301 40.506 40.800 0.012 0.000 0.974 53 D HN 0.444 nan 8.370 nan 0.000 0.469 54 L N 0.093 121.334 121.223 0.029 0.000 2.083 54 L HA -0.166 4.176 4.340 0.003 0.000 0.209 54 L C 2.262 179.165 176.870 0.054 0.000 1.083 54 L CA 0.425 55.288 54.840 0.039 0.000 0.752 54 L CB -0.230 41.854 42.059 0.041 0.000 0.899 54 L HN 0.039 nan 8.230 nan 0.000 0.433 55 L N -0.141 121.118 121.223 0.059 0.000 2.017 55 L HA -0.221 4.121 4.340 0.003 0.000 0.208 55 L C 2.497 179.412 176.870 0.074 0.000 1.073 55 L CA 1.732 56.623 54.840 0.085 0.000 0.745 55 L CB -0.722 41.385 42.059 0.081 0.000 0.894 55 L HN 0.116 nan 8.230 nan 0.000 0.432 56 K N -0.845 119.586 120.400 0.053 0.000 2.103 56 K HA -0.139 4.182 4.320 0.003 0.000 0.207 56 K C 1.995 178.621 176.600 0.042 0.000 1.048 56 K CA 1.262 57.576 56.287 0.045 0.000 0.930 56 K CB -0.290 32.230 32.500 0.032 0.000 0.716 56 K HN 0.334 nan 8.250 nan 0.000 0.444 57 A N 0.737 123.581 122.820 0.041 0.000 2.178 57 A HA -0.132 4.189 4.320 0.003 0.000 0.218 57 A C 1.388 178.996 177.584 0.040 0.000 1.157 57 A CA 1.215 53.274 52.037 0.036 0.000 0.689 57 A CB 0.028 19.048 19.000 0.033 0.000 0.787 57 A HN 0.203 nan 8.150 nan 0.000 0.465 58 Q N -1.388 118.444 119.800 0.054 0.000 2.175 58 Q HA 0.260 4.601 4.340 0.003 0.000 0.225 58 Q C 0.790 176.827 176.000 0.060 0.000 0.837 58 Q CA 0.460 56.298 55.803 0.057 0.000 1.032 58 Q CB 0.133 28.916 28.738 0.076 0.000 1.137 58 Q HN 0.871 nan 8.270 nan 0.000 0.483 59 G N 1.673 110.505 108.800 0.054 0.000 2.221 59 G HA2 -0.260 3.702 3.960 0.003 0.000 0.265 59 G HA3 -0.260 3.702 3.960 0.003 0.000 0.265 59 G C 0.045 174.990 174.900 0.075 0.000 1.041 59 G CA 0.089 45.221 45.100 0.053 0.000 0.807 59 G HN 0.367 nan 8.290 nan 0.000 0.502 60 I N 0.488 121.114 120.570 0.092 0.000 2.382 60 I HA 0.250 4.421 4.170 0.003 0.000 0.285 60 I C 0.230 176.404 176.117 0.095 0.000 1.007 60 I CA -0.997 60.378 61.300 0.125 0.000 1.142 60 I CB 1.403 39.517 38.000 0.190 0.000 1.289 60 I HN 0.147 nan 8.210 nan 0.000 0.453 61 N N 4.240 122.989 118.700 0.082 0.000 2.445 61 N HA 0.515 5.257 4.740 0.003 0.000 0.264 61 N C -0.711 174.831 175.510 0.052 0.000 1.227 61 N CA -0.053 53.031 53.050 0.056 0.000 0.963 61 N CB 1.058 39.573 38.487 0.047 0.000 1.188 61 N HN 0.659 nan 8.380 nan 0.000 0.491 62 S N -0.157 115.560 115.700 0.029 0.000 2.550 62 S HA 0.837 5.309 4.470 0.003 0.000 0.270 62 S C -1.391 173.212 174.600 0.004 0.000 1.145 62 S CA -0.985 57.221 58.200 0.009 0.000 0.852 62 S CB 1.057 64.251 63.200 -0.011 0.000 1.119 62 S HN 0.751 nan 8.310 nan 0.000 0.465 63 A N 1.162 123.980 122.820 -0.003 0.000 2.355 63 A HA 0.851 5.172 4.320 0.003 0.000 0.324 63 A C -0.857 176.733 177.584 0.009 0.000 1.117 63 A CA -0.869 51.172 52.037 0.007 0.000 0.785 63 A CB 1.442 20.448 19.000 0.009 0.000 1.254 63 A HN 1.122 nan 8.150 nan 0.000 0.453 64 V N 1.805 121.735 119.914 0.025 0.000 2.459 64 V HA 0.341 4.463 4.120 0.003 0.000 0.295 64 V C -1.242 174.912 176.094 0.100 0.000 1.029 64 V CA -0.351 61.970 62.300 0.034 0.000 0.874 64 V CB 1.356 33.180 31.823 0.002 0.000 0.985 64 V HN 0.775 nan 8.190 nan 0.000 0.438 65 Y N 5.993 126.271 120.300 -0.036 0.000 2.575 65 Y HA 0.521 5.072 4.550 0.002 0.000 0.326 65 Y C -0.031 175.853 175.900 -0.027 0.000 0.979 65 Y CA -1.654 56.429 58.100 -0.029 0.000 1.286 65 Y CB 0.434 38.876 38.460 -0.031 0.000 1.093 65 Y HN 0.861 nan 8.280 nan 0.000 0.501 66 D N 1.541 121.721 120.400 -0.368 0.000 2.560 66 D HA 0.590 5.232 4.640 0.003 0.000 0.277 66 D C 1.308 177.319 176.300 -0.482 0.000 1.194 66 D CA -0.098 53.685 54.000 -0.361 0.000 1.092 66 D CB 0.290 40.989 40.800 -0.167 0.000 1.169 66 D HN 0.722 nan 8.370 nan 0.000 0.607 67 G N -1.349 107.296 108.800 -0.259 0.000 2.458 67 G HA2 -0.308 3.654 3.960 0.003 0.000 0.237 67 G HA3 -0.308 3.654 3.960 0.003 0.000 0.237 67 G C 0.427 175.215 174.900 -0.187 0.000 1.113 67 G CA 0.378 45.361 45.100 -0.194 0.000 0.655 67 G HN 0.917 nan 8.290 nan 0.000 0.513 68 V N 2.314 122.048 119.914 -0.299 0.000 2.982 68 V HA 0.014 4.135 4.120 0.003 0.000 0.290 68 V C 1.099 177.139 176.094 -0.091 0.000 1.233 68 V CA 1.951 64.145 62.300 -0.177 0.000 1.336 68 V CB -0.231 31.494 31.823 -0.163 0.000 0.813 68 V HN 0.544 nan 8.190 nan 0.000 0.460 69 M N 7.080 126.649 119.600 -0.052 0.000 2.471 69 M HA 0.468 4.950 4.480 0.003 0.000 0.309 69 M C -2.205 174.079 176.300 -0.026 0.000 1.186 69 M CA -1.826 53.453 55.300 -0.034 0.000 1.008 69 M CB 0.804 33.391 32.600 -0.022 0.000 1.551 69 M HN 0.287 nan 8.290 nan 0.000 0.477 70 P HA -0.071 nan 4.420 nan 0.000 0.266 70 P C -1.133 176.162 177.300 -0.007 0.000 1.186 70 P CA 0.494 63.586 63.100 -0.013 0.000 0.767 70 P CB 0.172 31.869 31.700 -0.005 0.000 0.820 71 N N -0.229 118.467 118.700 -0.007 0.000 2.568 71 N HA -0.105 4.637 4.740 0.003 0.000 0.277 71 N C -2.284 173.224 175.510 -0.005 0.000 1.200 71 N CA 0.151 53.195 53.050 -0.010 0.000 0.702 71 N CB -1.248 37.237 38.487 -0.004 0.000 0.889 71 N HN 0.379 nan 8.380 nan 0.000 0.546 72 P HA -0.018 nan 4.420 nan 0.000 0.265 72 P C 0.403 177.717 177.300 0.024 0.000 1.193 72 P CA 0.389 63.500 63.100 0.018 0.000 0.765 72 P CB 0.600 32.315 31.700 0.025 0.000 0.823 73 T N -1.250 113.326 114.554 0.036 0.000 2.936 73 T HA 0.255 4.607 4.350 0.003 0.000 0.282 73 T C 1.379 176.104 174.700 0.041 0.000 1.003 73 T CA -0.792 61.329 62.100 0.035 0.000 1.005 73 T CB 0.555 69.443 68.868 0.033 0.000 1.097 73 T HN 0.053 nan 8.240 nan 0.000 0.532 74 V N 1.529 121.463 119.914 0.034 0.000 2.407 74 V HA -0.167 3.954 4.120 0.003 0.000 0.248 74 V C 3.120 179.230 176.094 0.026 0.000 1.055 74 V CA 2.464 64.782 62.300 0.031 0.000 1.049 74 V CB -1.559 30.281 31.823 0.028 0.000 0.662 74 V HN 1.150 nan 8.190 nan 0.000 0.455 75 T N -0.888 113.683 114.554 0.029 0.000 2.821 75 T HA -0.125 4.227 4.350 0.003 0.000 0.267 75 T C 1.980 176.701 174.700 0.036 0.000 1.046 75 T CA 1.353 63.469 62.100 0.025 0.000 1.139 75 T CB -0.495 68.391 68.868 0.030 0.000 0.871 75 T HN 0.471 nan 8.240 nan 0.000 0.454 76 A N 1.411 124.276 122.820 0.075 0.000 1.877 76 A HA 0.023 4.345 4.320 0.003 0.000 0.216 76 A C 2.652 180.273 177.584 0.061 0.000 1.186 76 A CA 1.685 53.817 52.037 0.159 0.000 0.620 76 A CB -1.209 17.901 19.000 0.183 0.000 0.822 76 A HN 0.400 nan 8.150 nan 0.000 0.443 77 V N 0.231 120.164 119.914 0.031 0.000 2.287 77 V HA -0.289 3.833 4.120 0.003 0.000 0.248 77 V C 2.590 178.631 176.094 -0.088 0.000 1.053 77 V CA 2.051 64.341 62.300 -0.017 0.000 1.027 77 V CB -0.878 30.951 31.823 0.010 0.000 0.646 77 V HN 0.572 nan 8.190 nan 0.000 0.447 78 L N -0.330 120.855 121.223 -0.062 0.000 1.989 78 L HA -0.226 4.115 4.340 0.003 0.000 0.211 78 L C 2.642 179.424 176.870 -0.146 0.000 1.071 78 L CA 1.939 56.734 54.840 -0.075 0.000 0.749 78 L CB -0.776 41.261 42.059 -0.037 0.000 0.890 78 L HN 0.390 nan 8.230 nan 0.000 0.431 79 E N 0.074 120.163 120.200 -0.185 0.000 2.038 79 E HA -0.204 4.148 4.350 0.003 0.000 0.195 79 E C 2.211 178.466 176.600 -0.575 0.000 1.000 79 E CA 1.244 57.471 56.400 -0.288 0.000 0.803 79 E CB -0.430 29.155 29.700 -0.192 0.000 0.750 79 E HN 0.589 nan 8.360 nan 0.000 0.448 80 G N 1.250 109.471 108.800 -0.964 0.000 2.432 80 G HA2 -0.228 3.733 3.960 0.003 0.000 0.219 80 G HA3 -0.228 3.733 3.960 0.003 0.000 0.219 80 G C 1.519 176.192 174.900 -0.379 0.000 1.135 80 G CA 0.256 44.776 45.100 -0.965 0.000 0.767 80 G HN 0.076 nan 8.290 nan 0.000 0.550 81 L N 1.454 122.523 121.223 -0.258 0.000 2.083 81 L HA -0.007 4.335 4.340 0.003 0.000 0.209 81 L C 2.930 179.731 176.870 -0.116 0.000 1.083 81 L CA 2.299 57.054 54.840 -0.140 0.000 0.752 81 L CB -0.492 41.511 42.059 -0.095 0.000 0.899 81 L HN 0.523 nan 8.230 nan 0.000 0.433 82 K N -1.371 118.951 120.400 -0.132 0.000 2.062 82 K HA -0.112 4.210 4.320 0.003 0.000 0.205 82 K C 1.899 178.451 176.600 -0.080 0.000 1.051 82 K CA 1.297 57.531 56.287 -0.089 0.000 0.941 82 K CB -0.462 31.991 32.500 -0.079 0.000 0.719 82 K HN 0.126 nan 8.250 nan 0.000 0.440 83 I N 2.196 122.699 120.570 -0.112 0.000 2.264 83 I HA -0.240 3.932 4.170 0.003 0.000 0.248 83 I C 2.478 178.565 176.117 -0.050 0.000 1.111 83 I CA 1.132 62.391 61.300 -0.070 0.000 1.382 83 I CB -1.057 36.901 38.000 -0.070 0.000 1.060 83 I HN 0.318 nan 8.210 nan 0.000 0.418 84 L N 0.574 121.757 121.223 -0.067 0.000 2.017 84 L HA -0.216 4.126 4.340 0.003 0.000 0.208 84 L C 2.705 179.559 176.870 -0.028 0.000 1.073 84 L CA 1.711 56.524 54.840 -0.045 0.000 0.745 84 L CB -0.363 41.664 42.059 -0.054 0.000 0.894 84 L HN 0.088 nan 8.230 nan 0.000 0.432 85 K N -0.039 120.342 120.400 -0.032 0.000 2.057 85 K HA -0.175 4.147 4.320 0.003 0.000 0.206 85 K C 1.498 178.091 176.600 -0.013 0.000 1.050 85 K CA 1.719 57.995 56.287 -0.020 0.000 0.935 85 K CB -0.333 32.153 32.500 -0.023 0.000 0.715 85 K HN 0.442 nan 8.250 nan 0.000 0.439 86 D N 0.582 120.972 120.400 -0.017 0.000 2.371 86 D HA -0.067 4.575 4.640 0.003 0.000 0.221 86 D C 0.738 177.036 176.300 -0.002 0.000 0.986 86 D CA 0.563 54.558 54.000 -0.009 0.000 0.899 86 D CB 0.135 40.928 40.800 -0.012 0.000 0.902 86 D HN 0.239 nan 8.370 nan 0.000 0.530 87 N N 0.324 119.023 118.700 -0.002 0.000 2.170 87 N HA -0.026 4.716 4.740 0.003 0.000 0.222 87 N C -0.090 175.428 175.510 0.015 0.000 1.218 87 N CA -0.095 52.959 53.050 0.007 0.000 0.889 87 N CB 0.661 39.151 38.487 0.005 0.000 1.083 87 N HN 0.166 nan 8.380 nan 0.000 0.520 88 N N 1.266 119.973 118.700 0.013 0.000 2.735 88 N HA -0.161 4.581 4.740 0.003 0.000 0.248 88 N C -1.186 174.345 175.510 0.035 0.000 1.083 88 N CA 0.033 53.096 53.050 0.023 0.000 0.703 88 N CB -0.742 37.761 38.487 0.027 0.000 1.005 88 N HN -0.002 nan 8.380 nan 0.000 0.550 89 S N 1.122 116.836 115.700 0.024 0.000 2.509 89 S HA 0.003 4.475 4.470 0.003 0.000 0.287 89 S C 0.970 175.601 174.600 0.051 0.000 1.248 89 S CA 0.085 58.304 58.200 0.031 0.000 1.089 89 S CB 0.873 64.071 63.200 -0.003 0.000 0.900 89 S HN 0.437 nan 8.310 nan 0.000 0.496 90 D N 1.650 122.110 120.400 0.100 0.000 2.398 90 D HA 0.120 4.762 4.640 0.003 0.000 0.210 90 D C -0.030 176.354 176.300 0.140 0.000 1.094 90 D CA -0.153 53.928 54.000 0.136 0.000 0.839 90 D CB 0.022 40.942 40.800 0.199 0.000 0.963 90 D HN 0.511 nan 8.370 nan 0.000 0.506 91 F N 0.622 120.468 119.950 -0.173 0.000 2.581 91 F HA 0.492 5.021 4.527 0.002 0.000 0.311 91 F C -1.798 173.858 175.800 -0.238 0.000 1.113 91 F CA -1.088 56.667 58.000 -0.409 0.000 0.935 91 F CB 1.979 40.566 39.000 -0.688 0.000 1.232 91 F HN -0.340 nan 8.300 nan 0.000 0.445 92 V N 6.626 126.382 119.914 -0.263 0.000 2.555 92 V HA 0.523 4.644 4.120 0.003 0.000 0.302 92 V C -0.342 175.411 176.094 -0.569 0.000 1.038 92 V CA -0.649 61.432 62.300 -0.365 0.000 0.887 92 V CB 1.933 33.675 31.823 -0.134 0.000 0.991 92 V HN 0.566 nan 8.190 nan 0.000 0.434 93 I N 3.670 123.951 120.570 -0.481 0.000 2.478 93 I HA 0.412 4.583 4.170 0.003 0.000 0.287 93 I C 0.076 176.109 176.117 -0.140 0.000 1.042 93 I CA -0.329 60.754 61.300 -0.362 0.000 1.067 93 I CB 2.325 40.053 38.000 -0.453 0.000 1.233 93 I HN 0.710 nan 8.210 nan 0.000 0.431 94 S N 6.868 122.553 115.700 -0.025 0.000 2.554 94 S HA 0.772 5.243 4.470 0.003 0.000 0.278 94 S C -0.807 173.835 174.600 0.070 0.000 1.242 94 S CA -0.639 57.594 58.200 0.056 0.000 1.051 94 S CB 2.080 65.413 63.200 0.223 0.000 0.986 94 S HN 0.501 nan 8.310 nan 0.000 0.502 95 L N 2.418 123.640 121.223 -0.001 0.000 2.482 95 L HA 0.816 5.158 4.340 0.003 0.000 0.269 95 L C 0.030 176.865 176.870 -0.058 0.000 0.967 95 L CA 1.130 55.974 54.840 0.006 0.000 0.851 95 L CB 1.014 43.071 42.059 -0.003 0.000 1.242 95 L HN 1.292 nan 8.230 nan 0.000 0.404 96 G N 2.563 111.325 108.800 -0.063 0.000 2.247 96 G HA2 0.331 4.293 3.960 0.003 0.000 0.229 96 G HA3 0.331 4.293 3.960 0.003 0.000 0.229 96 G C -0.253 174.536 174.900 -0.186 0.000 1.345 96 G CA -0.140 44.902 45.100 -0.097 0.000 1.100 96 G HN 1.036 nan 8.290 nan 0.000 0.473 97 G N -0.957 107.731 108.800 -0.187 0.000 2.531 97 G HA2 0.564 4.525 3.960 0.003 0.000 0.253 97 G HA3 0.564 4.525 3.960 0.003 0.000 0.253 97 G C 1.493 176.233 174.900 -0.266 0.000 1.439 97 G CA 0.732 45.763 45.100 -0.115 0.000 1.056 97 G HN 1.803 nan 8.290 nan 0.000 0.555 98 G N -0.559 108.254 108.800 0.021 0.000 2.432 98 G HA2 -0.134 3.827 3.960 0.003 0.000 0.219 98 G HA3 -0.134 3.827 3.960 0.003 0.000 0.219 98 G C 1.997 176.894 174.900 -0.005 0.000 1.135 98 G CA 1.594 46.763 45.100 0.114 0.000 0.767 98 G HN 0.494 nan 8.290 nan 0.000 0.550 99 S N 1.624 117.287 115.700 -0.062 0.000 2.348 99 S HA -0.070 4.402 4.470 0.003 0.000 0.221 99 S C 0.152 174.712 174.600 -0.068 0.000 1.033 99 S CA 1.545 59.715 58.200 -0.050 0.000 1.010 99 S CB -0.825 62.346 63.200 -0.049 0.000 0.891 99 S HN 0.310 nan 8.310 nan 0.000 0.442 100 P HA -0.073 nan 4.420 nan 0.000 0.217 100 P C 1.111 178.365 177.300 -0.077 0.000 1.150 100 P CA 1.065 64.081 63.100 -0.140 0.000 0.832 100 P CB -0.093 31.476 31.700 -0.219 0.000 0.787 101 H N -0.323 118.759 119.070 0.020 0.000 2.321 101 H HA -0.097 4.461 4.556 0.004 0.000 0.300 101 H C 1.546 176.885 175.328 0.018 0.000 1.087 101 H CA 1.581 57.640 56.048 0.019 0.000 1.319 101 H CB -1.159 28.621 29.762 0.030 0.000 1.379 101 H HN 0.180 nan 8.280 nan 0.000 0.501 102 D N 0.006 120.490 120.400 0.140 0.000 2.104 102 D HA -0.144 4.497 4.640 0.003 0.000 0.194 102 D C 2.400 178.737 176.300 0.061 0.000 0.994 102 D CA 1.278 55.330 54.000 0.086 0.000 0.830 102 D CB -0.495 40.339 40.800 0.057 0.000 0.959 102 D HN 0.252 nan 8.370 nan 0.000 0.452 103 C N 0.589 119.922 119.300 0.054 0.000 2.413 103 C HA -0.063 4.398 4.460 0.003 0.000 0.276 103 C C 2.826 177.851 174.990 0.058 0.000 1.248 103 C CA 1.302 60.357 59.018 0.063 0.000 1.742 103 C CB -1.166 26.625 27.740 0.086 0.000 2.017 103 C HN 0.352 nan 8.230 nan 0.000 0.481 104 A N -0.028 122.827 122.820 0.058 0.000 1.930 104 A HA -0.153 4.169 4.320 0.003 0.000 0.217 104 A C 2.203 179.799 177.584 0.019 0.000 1.175 104 A CA 1.722 53.782 52.037 0.039 0.000 0.627 104 A CB -0.523 18.504 19.000 0.045 0.000 0.815 104 A HN 0.766 nan 8.150 nan 0.000 0.443 105 K N -0.267 120.151 120.400 0.029 0.000 2.057 105 K HA -0.031 4.291 4.320 0.003 0.000 0.206 105 K C 2.354 178.944 176.600 -0.017 0.000 1.050 105 K CA 1.082 57.372 56.287 0.004 0.000 0.935 105 K CB -0.320 32.189 32.500 0.014 0.000 0.715 105 K HN 0.427 nan 8.250 nan 0.000 0.439 106 A N 1.654 124.473 122.820 -0.001 0.000 1.877 106 A HA -0.160 4.161 4.320 0.003 0.000 0.216 106 A C 2.152 179.720 177.584 -0.027 0.000 1.186 106 A CA 1.334 53.366 52.037 -0.008 0.000 0.620 106 A CB -0.662 18.351 19.000 0.022 0.000 0.822 106 A HN 0.167 nan 8.150 nan 0.000 0.443 107 I N -0.192 120.367 120.570 -0.018 0.000 2.127 107 I HA -0.331 3.840 4.170 0.003 0.000 0.241 107 I C 2.998 179.087 176.117 -0.047 0.000 1.075 107 I CA 1.271 62.551 61.300 -0.034 0.000 1.334 107 I CB -0.412 37.568 38.000 -0.034 0.000 1.040 107 I HN 0.375 nan 8.210 nan 0.000 0.405 108 A N 0.445 123.237 122.820 -0.046 0.000 1.933 108 A HA -0.212 4.110 4.320 0.003 0.000 0.218 108 A C 2.238 179.772 177.584 -0.083 0.000 1.175 108 A CA 1.561 53.566 52.037 -0.053 0.000 0.628 108 A CB -0.737 18.239 19.000 -0.041 0.000 0.814 108 A HN 0.381 nan 8.150 nan 0.000 0.444 109 L N -0.170 120.984 121.223 -0.114 0.000 2.005 109 L HA -0.079 4.263 4.340 0.003 0.000 0.207 109 L C 2.411 179.141 176.870 -0.233 0.000 1.072 109 L CA 1.890 56.607 54.840 -0.205 0.000 0.744 109 L CB -0.528 41.365 42.059 -0.277 0.000 0.895 109 L HN 0.148 nan 8.230 nan 0.000 0.433 110 V N 0.245 120.060 119.914 -0.165 0.000 2.469 110 V HA -0.294 3.827 4.120 0.003 0.000 0.251 110 V C 2.795 178.868 176.094 -0.036 0.000 1.064 110 V CA 1.471 63.732 62.300 -0.064 0.000 1.066 110 V CB -1.454 30.380 31.823 0.017 0.000 0.667 110 V HN 0.605 nan 8.190 nan 0.000 0.461 111 A N 0.740 123.531 122.820 -0.049 0.000 1.940 111 A HA -0.233 4.088 4.320 0.003 0.000 0.219 111 A C 2.359 179.924 177.584 -0.032 0.000 1.176 111 A CA 2.578 54.594 52.037 -0.034 0.000 0.631 111 A CB -0.690 18.288 19.000 -0.036 0.000 0.814 111 A HN 0.655 nan 8.150 nan 0.000 0.446 112 T N -4.842 109.679 114.554 -0.055 0.000 3.023 112 T HA 0.157 4.509 4.350 0.003 0.000 0.253 112 T C 0.979 175.653 174.700 -0.044 0.000 1.038 112 T CA 0.463 62.531 62.100 -0.053 0.000 0.962 112 T CB -0.015 68.805 68.868 -0.079 0.000 1.018 112 T HN 0.381 nan 8.240 nan 0.000 0.521 113 N N 0.934 119.610 118.700 -0.040 0.000 2.171 113 N HA 0.291 5.033 4.740 0.003 0.000 0.212 113 N C 1.263 176.856 175.510 0.138 0.000 1.184 113 N CA 0.629 53.700 53.050 0.034 0.000 0.888 113 N CB 1.314 39.779 38.487 -0.038 0.000 1.038 113 N HN 0.607 nan 8.380 nan 0.000 0.517 114 G N 1.022 109.876 108.800 0.090 0.000 2.598 114 G HA2 -0.095 3.866 3.960 0.003 0.000 0.269 114 G HA3 -0.095 3.866 3.960 0.003 0.000 0.269 114 G C 0.423 175.430 174.900 0.178 0.000 1.289 114 G CA 0.191 45.352 45.100 0.101 0.000 0.926 114 G HN 0.734 nan 8.290 nan 0.000 0.567 115 G N -1.429 107.436 108.800 0.108 0.000 2.692 115 G HA2 0.083 4.045 3.960 0.003 0.000 0.248 115 G HA3 0.083 4.045 3.960 0.003 0.000 0.248 115 G C 0.002 174.957 174.900 0.092 0.000 1.340 115 G CA 1.076 46.221 45.100 0.074 0.000 0.896 115 G HN 1.404 nan 8.290 nan 0.000 0.570 116 E N -1.571 118.650 120.200 0.035 0.000 2.239 116 E HA 0.526 4.878 4.350 0.003 0.000 0.261 116 E C 1.522 178.194 176.600 0.121 0.000 1.016 116 E CA -0.533 55.897 56.400 0.051 0.000 0.882 116 E CB 1.731 31.429 29.700 -0.003 0.000 1.190 116 E HN 0.317 nan 8.360 nan 0.000 0.415 117 V N 1.657 121.644 119.914 0.122 0.000 2.307 117 V HA -0.285 3.836 4.120 0.003 0.000 0.245 117 V C 2.091 178.269 176.094 0.140 0.000 1.045 117 V CA 2.217 64.624 62.300 0.179 0.000 1.024 117 V CB -0.747 31.138 31.823 0.103 0.000 0.651 117 V HN 0.684 nan 8.190 nan 0.000 0.449 118 K N 0.264 120.690 120.400 0.043 0.000 2.281 118 K HA -0.235 4.087 4.320 0.003 0.000 0.203 118 K C 1.382 177.936 176.600 -0.077 0.000 1.046 118 K CA 2.003 58.291 56.287 0.002 0.000 0.938 118 K CB -0.546 31.949 32.500 -0.009 0.000 0.737 118 K HN 0.355 nan 8.250 nan 0.000 0.458 119 D N 0.413 120.688 120.400 -0.209 0.000 2.309 119 D HA -0.133 4.508 4.640 0.003 0.000 0.212 119 D C 0.517 176.452 176.300 -0.608 0.000 0.968 119 D CA 1.045 54.766 54.000 -0.464 0.000 0.882 119 D CB -0.063 40.309 40.800 -0.714 0.000 0.918 119 D HN 0.447 nan 8.370 nan 0.000 0.503 120 Y N 0.081 120.390 120.300 0.016 0.000 2.507 120 Y HA 0.223 4.774 4.550 0.002 0.000 0.254 120 Y C 0.551 176.462 175.900 0.019 0.000 1.171 120 Y CA -0.547 57.565 58.100 0.019 0.000 1.238 120 Y CB -0.167 38.307 38.460 0.023 0.000 1.148 120 Y HN -0.152 nan 8.280 nan 0.000 0.525 121 E N 1.321 121.574 120.200 0.088 0.000 2.417 121 E HA 0.384 4.736 4.350 0.003 0.000 0.261 121 E C 0.637 177.271 176.600 0.057 0.000 1.000 121 E CA 0.883 57.326 56.400 0.071 0.000 0.919 121 E CB 0.133 29.857 29.700 0.040 0.000 0.955 121 E HN 0.527 nan 8.360 nan 0.000 0.455 122 G N 3.616 112.455 108.800 0.065 0.000 2.280 122 G HA2 -0.067 3.894 3.960 0.003 0.000 0.277 122 G HA3 -0.067 3.894 3.960 0.003 0.000 0.277 122 G C -1.190 173.745 174.900 0.058 0.000 1.288 122 G CA -0.503 44.630 45.100 0.054 0.000 1.075 122 G HN 0.448 nan 8.290 nan 0.000 0.480 123 I N 1.721 122.318 120.570 0.045 0.000 2.336 123 I HA 0.312 4.484 4.170 0.003 0.000 0.292 123 I C 0.114 176.239 176.117 0.014 0.000 0.991 123 I CA -0.144 61.173 61.300 0.028 0.000 1.227 123 I CB 0.933 38.951 38.000 0.030 0.000 1.366 123 I HN 0.632 nan 8.210 nan 0.000 0.466 124 D N 5.595 125.980 120.400 -0.025 0.000 2.779 124 D HA -0.182 4.460 4.640 0.003 0.000 0.223 124 D C 0.944 177.258 176.300 0.023 0.000 1.227 124 D CA 0.565 54.533 54.000 -0.053 0.000 0.653 124 D CB -0.208 40.541 40.800 -0.085 0.000 0.973 124 D HN 0.495 nan 8.370 nan 0.000 0.402 125 K N -0.634 119.823 120.400 0.095 0.000 2.418 125 K HA -0.007 4.315 4.320 0.003 0.000 0.195 125 K C 1.150 177.916 176.600 0.276 0.000 1.035 125 K CA 0.215 56.596 56.287 0.157 0.000 1.003 125 K CB 0.256 32.850 32.500 0.158 0.000 0.793 125 K HN 0.433 nan 8.250 nan 0.000 0.494 126 S N 0.346 116.217 115.700 0.284 0.000 2.585 126 S HA 0.326 4.798 4.470 0.003 0.000 0.277 126 S C 0.713 175.488 174.600 0.292 0.000 1.241 126 S CA -0.721 57.667 58.200 0.312 0.000 1.041 126 S CB 2.024 65.302 63.200 0.130 0.000 0.987 126 S HN 0.002 nan 8.310 nan 0.000 0.512 127 K N 1.001 121.535 120.400 0.223 0.000 2.284 127 K HA 0.165 4.486 4.320 0.003 0.000 0.198 127 K C 0.128 176.796 176.600 0.113 0.000 1.048 127 K CA 0.562 56.957 56.287 0.181 0.000 0.987 127 K CB 0.116 32.683 32.500 0.111 0.000 0.800 127 K HN 0.544 nan 8.250 nan 0.000 0.486 128 K N 1.073 121.439 120.400 -0.056 0.000 2.267 128 K HA 0.331 4.653 4.320 0.003 0.000 0.246 128 K C -2.801 173.375 176.600 -0.708 0.000 0.954 128 K CA -2.362 53.760 56.287 -0.275 0.000 0.824 128 K CB 1.608 34.023 32.500 -0.142 0.000 1.167 128 K HN -0.270 nan 8.250 nan 0.000 0.431 129 P HA -0.021 nan 4.420 nan 0.000 0.269 129 P C -0.930 176.176 177.300 -0.323 0.000 1.215 129 P CA -0.032 62.694 63.100 -0.622 0.000 0.780 129 P CB 0.644 32.164 31.700 -0.300 0.000 0.898 130 A N 2.297 124.994 122.820 -0.204 0.000 2.280 130 A HA 0.306 4.628 4.320 0.003 0.000 0.268 130 A C -0.123 177.413 177.584 -0.079 0.000 1.111 130 A CA -0.239 51.722 52.037 -0.126 0.000 0.814 130 A CB -0.344 18.606 19.000 -0.084 0.000 1.093 130 A HN 0.541 nan 8.150 nan 0.000 0.498 131 L N 0.749 121.941 121.223 -0.052 0.000 2.456 131 L HA 0.293 4.635 4.340 0.003 0.000 0.272 131 L C -2.008 174.869 176.870 0.011 0.000 1.189 131 L CA -1.107 53.725 54.840 -0.012 0.000 0.846 131 L CB -0.143 41.911 42.059 -0.008 0.000 1.111 131 L HN 0.402 nan 8.230 nan 0.000 0.475 132 P HA 0.026 nan 4.420 nan 0.000 0.261 132 P C -1.404 175.969 177.300 0.121 0.000 1.165 132 P CA 0.287 63.420 63.100 0.055 0.000 0.759 132 P CB 0.341 32.035 31.700 -0.011 0.000 0.772 133 L N 4.580 125.875 121.223 0.120 0.000 2.410 133 L HA 0.657 4.999 4.340 0.003 0.000 0.270 133 L C -1.105 175.853 176.870 0.146 0.000 0.983 133 L CA -0.732 54.172 54.840 0.107 0.000 0.822 133 L CB 1.824 43.900 42.059 0.028 0.000 1.285 133 L HN 0.287 nan 8.230 nan 0.000 0.409 134 M N 3.979 123.662 119.600 0.138 0.000 2.243 134 M HA 0.604 5.085 4.480 0.003 0.000 0.324 134 M C -1.347 174.979 176.300 0.045 0.000 1.031 134 M CA -0.113 55.267 55.300 0.134 0.000 0.949 134 M CB 1.748 34.495 32.600 0.245 0.000 1.615 134 M HN 0.703 nan 8.290 nan 0.000 0.430 135 S N 6.145 121.872 115.700 0.045 0.000 2.474 135 S HA 0.570 5.042 4.470 0.003 0.000 0.321 135 S C -0.547 174.092 174.600 0.064 0.000 1.080 135 S CA -0.632 57.594 58.200 0.044 0.000 1.106 135 S CB 0.695 63.827 63.200 -0.113 0.000 0.984 135 S HN 0.683 nan 8.310 nan 0.000 0.464 136 I N 3.639 124.304 120.570 0.158 0.000 2.306 136 I HA 0.264 4.435 4.170 0.003 0.000 0.288 136 I C 0.089 176.362 176.117 0.260 0.000 1.036 136 I CA -0.631 60.757 61.300 0.147 0.000 1.221 136 I CB 0.712 38.768 38.000 0.094 0.000 1.385 136 I HN 0.430 nan 8.210 nan 0.000 0.472 137 N N 3.782 122.611 118.700 0.216 0.000 2.488 137 N HA 0.173 4.914 4.740 0.003 0.000 0.274 137 N C 0.803 176.416 175.510 0.173 0.000 1.111 137 N CA 0.018 53.237 53.050 0.283 0.000 0.974 137 N CB 1.011 39.618 38.487 0.200 0.000 1.089 137 N HN 0.672 nan 8.380 nan 0.000 0.465 138 T N -1.852 112.795 114.554 0.156 0.000 3.043 138 T HA 0.162 4.513 4.350 0.003 0.000 0.272 138 T C 0.417 175.165 174.700 0.081 0.000 0.990 138 T CA 0.028 62.186 62.100 0.097 0.000 0.897 138 T CB -0.498 68.416 68.868 0.077 0.000 1.111 138 T HN 0.495 nan 8.240 nan 0.000 0.529 139 T N -0.345 114.270 114.554 0.102 0.000 2.932 139 T HA 0.780 5.131 4.350 0.003 0.000 0.289 139 T C -0.225 174.544 174.700 0.115 0.000 1.039 139 T CA -0.648 61.504 62.100 0.086 0.000 1.024 139 T CB 1.886 70.801 68.868 0.077 0.000 1.090 139 T HN 0.287 nan 8.240 nan 0.000 0.496 140 A N 0.385 123.267 122.820 0.102 0.000 3.056 140 A HA 0.749 5.071 4.320 0.003 0.000 0.328 140 A C 0.969 178.635 177.584 0.136 0.000 1.233 140 A CA -0.059 52.049 52.037 0.120 0.000 0.965 140 A CB -0.818 18.239 19.000 0.096 0.000 1.123 140 A HN 1.382 nan 8.150 nan 0.000 0.502 141 G N -0.459 108.449 108.800 0.179 0.000 3.611 141 G HA2 0.022 3.983 3.960 0.003 0.000 0.207 141 G HA3 0.022 3.983 3.960 0.003 0.000 0.207 141 G C 1.312 176.419 174.900 0.345 0.000 1.548 141 G CA 1.040 46.265 45.100 0.208 0.000 0.855 141 G HN 0.796 nan 8.290 nan 0.000 0.804 142 T N -1.149 113.618 114.554 0.355 0.000 2.978 142 T HA 0.371 4.723 4.350 0.003 0.000 0.262 142 T C 2.007 176.958 174.700 0.420 0.000 1.063 142 T CA 2.022 64.402 62.100 0.467 0.000 1.140 142 T CB -0.124 68.950 68.868 0.344 0.000 0.886 142 T HN 1.820 nan 8.240 nan 0.000 0.470 143 A N 0.401 123.390 122.820 0.283 0.000 2.979 143 A HA -0.223 4.098 4.320 0.003 0.000 0.260 143 A C 1.777 179.376 177.584 0.025 0.000 1.282 143 A CA 1.278 53.392 52.037 0.128 0.000 0.971 143 A CB -2.631 16.435 19.000 0.110 0.000 1.124 143 A HN 0.630 nan 8.150 nan 0.000 0.826 144 S N 0.379 116.152 115.700 0.120 0.000 2.469 144 S HA -0.150 4.322 4.470 0.003 0.000 0.238 144 S C 1.758 176.261 174.600 -0.163 0.000 0.998 144 S CA 1.222 59.461 58.200 0.065 0.000 0.957 144 S CB -0.272 63.064 63.200 0.226 0.000 0.764 144 S HN 0.978 nan 8.310 nan 0.000 0.514 145 E N 1.464 121.441 120.200 -0.372 0.000 2.472 145 E HA -0.142 4.210 4.350 0.003 0.000 0.200 145 E C 1.220 177.700 176.600 -0.199 0.000 1.046 145 E CA 0.758 56.869 56.400 -0.482 0.000 0.871 145 E CB -0.331 29.086 29.700 -0.472 0.000 0.806 145 E HN 0.715 nan 8.360 nan 0.000 0.533 146 M N -0.552 118.927 119.600 -0.201 0.000 2.268 146 M HA 0.244 4.725 4.480 0.003 0.000 0.355 146 M C 0.412 176.520 176.300 -0.320 0.000 0.938 146 M CA -0.081 55.090 55.300 -0.215 0.000 1.025 146 M CB 0.478 32.896 32.600 -0.304 0.000 1.773 146 M HN -0.097 nan 8.290 nan 0.000 0.613 147 T N -0.219 114.129 114.554 -0.344 0.000 2.816 147 T HA 0.451 4.803 4.350 0.003 0.000 0.282 147 T C 0.886 175.296 174.700 -0.483 0.000 0.993 147 T CA -0.563 61.231 62.100 -0.510 0.000 0.994 147 T CB 0.977 69.562 68.868 -0.472 0.000 1.025 147 T HN 0.604 nan 8.240 nan 0.000 0.529 148 R N -0.416 119.611 120.500 -0.789 0.000 2.388 148 R HA 0.254 4.596 4.340 0.003 0.000 0.247 148 R C -0.839 175.144 176.300 -0.528 0.000 0.931 148 R CA -0.420 55.278 56.100 -0.671 0.000 1.082 148 R CB -0.215 29.539 30.300 -0.910 0.000 1.135 148 R HN 0.425 nan 8.270 nan 0.000 0.525 149 F N 0.573 120.431 119.950 -0.154 0.000 2.432 149 F HA 0.458 4.989 4.527 0.006 0.000 0.329 149 F C 0.141 175.915 175.800 -0.043 0.000 1.076 149 F CA -1.998 55.954 58.000 -0.080 0.000 1.018 149 F CB 1.513 40.498 39.000 -0.026 0.000 1.201 149 F HN -0.074 nan 8.300 nan 0.000 0.489 150 C N 5.368 124.780 119.300 0.186 0.000 2.571 150 C HA 0.644 5.105 4.460 0.003 0.000 0.343 150 C C -1.253 173.781 174.990 0.072 0.000 1.082 150 C CA -0.697 58.381 59.018 0.100 0.000 1.339 150 C CB -0.865 26.910 27.740 0.059 0.000 1.893 150 C HN 0.561 nan 8.230 nan 0.000 0.445 151 I N 7.693 128.287 120.570 0.040 0.000 2.307 151 I HA 0.454 4.626 4.170 0.003 0.000 0.289 151 I C -0.122 175.988 176.117 -0.012 0.000 1.021 151 I CA -0.382 60.907 61.300 -0.019 0.000 1.224 151 I CB 0.832 38.770 38.000 -0.104 0.000 1.376 151 I HN 0.453 nan 8.210 nan 0.000 0.470 152 I N 5.342 125.913 120.570 0.002 0.000 2.433 152 I HA 0.280 4.452 4.170 0.003 0.000 0.292 152 I C 0.586 176.708 176.117 0.009 0.000 1.001 152 I CA -0.420 60.889 61.300 0.014 0.000 1.119 152 I CB 1.948 39.968 38.000 0.034 0.000 1.289 152 I HN 0.407 nan 8.210 nan 0.000 0.438 153 T N 5.033 119.592 114.554 0.009 0.000 2.897 153 T HA 0.181 4.533 4.350 0.003 0.000 0.294 153 T C 0.074 174.792 174.700 0.029 0.000 1.004 153 T CA -0.426 61.682 62.100 0.014 0.000 1.106 153 T CB 0.634 69.506 68.868 0.007 0.000 0.949 153 T HN 0.361 nan 8.240 nan 0.000 0.520 154 D N 2.552 122.976 120.400 0.040 0.000 2.372 154 D HA 0.072 4.713 4.640 0.003 0.000 0.243 154 D C 1.031 177.360 176.300 0.049 0.000 1.121 154 D CA -0.363 53.663 54.000 0.043 0.000 0.898 154 D CB 1.152 41.981 40.800 0.048 0.000 1.202 154 D HN 0.503 nan 8.370 nan 0.000 0.428 155 E N 0.862 121.083 120.200 0.034 0.000 2.086 155 E HA -0.038 4.313 4.350 0.003 0.000 0.190 155 E C 2.035 178.648 176.600 0.021 0.000 0.975 155 E CA 0.510 56.928 56.400 0.030 0.000 0.813 155 E CB -0.116 29.595 29.700 0.018 0.000 0.768 155 E HN 0.228 nan 8.360 nan 0.000 0.457 156 V N 2.242 122.159 119.914 0.005 0.000 2.251 156 V HA -0.148 3.973 4.120 0.003 0.000 0.237 156 V C 1.624 177.684 176.094 -0.057 0.000 1.040 156 V CA 1.228 63.513 62.300 -0.025 0.000 1.005 156 V CB -0.605 31.206 31.823 -0.020 0.000 0.645 156 V HN 0.155 nan 8.190 nan 0.000 0.458 157 R N 0.060 120.547 120.500 -0.022 0.000 3.452 157 R HA 0.084 4.426 4.340 0.003 0.000 0.215 157 R C 0.654 176.976 176.300 0.038 0.000 0.961 157 R CA 0.648 56.737 56.100 -0.018 0.000 1.139 157 R CB -0.178 30.150 30.300 0.047 0.000 0.783 157 R HN 0.547 nan 8.270 nan 0.000 0.455 158 H N -1.088 117.982 119.070 0.001 0.000 2.985 158 H HA 0.196 4.753 4.556 0.002 0.000 0.246 158 H C -0.822 174.503 175.328 -0.005 0.000 1.181 158 H CA -0.498 55.533 56.048 -0.029 0.000 0.972 158 H CB 0.968 30.694 29.762 -0.060 0.000 2.016 158 H HN 0.286 nan 8.280 nan 0.000 0.672 159 V N -1.863 118.134 119.914 0.138 0.000 3.046 159 V HA 0.511 4.633 4.120 0.003 0.000 0.316 159 V C -0.377 175.756 176.094 0.064 0.000 1.104 159 V CA -1.175 61.191 62.300 0.109 0.000 1.006 159 V CB 2.541 34.464 31.823 0.167 0.000 1.058 159 V HN 0.081 nan 8.190 nan 0.000 0.440 160 K N 2.517 122.938 120.400 0.036 0.000 2.248 160 K HA 0.536 4.858 4.320 0.003 0.000 0.281 160 K C -0.529 176.070 176.600 -0.002 0.000 1.054 160 K CA -0.228 56.049 56.287 -0.016 0.000 0.903 160 K CB 1.269 33.700 32.500 -0.115 0.000 1.077 160 K HN 0.670 nan 8.250 nan 0.000 0.474 161 M N 2.853 122.458 119.600 0.008 0.000 2.143 161 M HA 0.147 4.629 4.480 0.003 0.000 0.348 161 M C -0.049 176.261 176.300 0.015 0.000 1.375 161 M CA -0.276 55.037 55.300 0.022 0.000 1.124 161 M CB 0.987 33.608 32.600 0.035 0.000 1.669 161 M HN 0.624 nan 8.290 nan 0.000 0.469 162 A N 6.182 129.014 122.820 0.019 0.000 2.276 162 A HA 0.641 4.963 4.320 0.003 0.000 0.300 162 A C -0.345 177.276 177.584 0.061 0.000 1.235 162 A CA -0.527 51.523 52.037 0.022 0.000 0.867 162 A CB 0.098 19.101 19.000 0.004 0.000 1.137 162 A HN 0.890 nan 8.150 nan 0.000 0.527 163 I N 3.636 124.258 120.570 0.087 0.000 2.354 163 I HA 0.258 4.429 4.170 0.003 0.000 0.286 163 I C -0.764 175.430 176.117 0.129 0.000 1.007 163 I CA -0.570 60.792 61.300 0.104 0.000 1.167 163 I CB 1.796 39.857 38.000 0.102 0.000 1.320 163 I HN 0.286 nan 8.210 nan 0.000 0.458 164 V N 5.512 125.495 119.914 0.115 0.000 2.293 164 V HA 0.412 4.533 4.120 0.003 0.000 0.275 164 V C -0.552 175.515 176.094 -0.046 0.000 1.021 164 V CA -0.291 62.074 62.300 0.109 0.000 0.815 164 V CB 1.187 33.109 31.823 0.165 0.000 1.025 164 V HN 0.633 nan 8.190 nan 0.000 0.448 165 D N 3.718 124.032 120.400 -0.143 0.000 2.970 165 D HA 0.241 4.883 4.640 0.003 0.000 0.230 165 D C 1.164 177.283 176.300 -0.302 0.000 1.276 165 D CA -0.662 53.218 54.000 -0.199 0.000 0.910 165 D CB 2.085 42.831 40.800 -0.089 0.000 1.590 165 D HN 0.471 nan 8.370 nan 0.000 0.551 166 R N 2.759 123.021 120.500 -0.396 0.000 2.249 166 R HA -0.124 4.218 4.340 0.003 0.000 0.230 166 R C 0.598 176.814 176.300 -0.139 0.000 1.121 166 R CA 1.169 57.067 56.100 -0.336 0.000 0.997 166 R CB -0.556 29.629 30.300 -0.191 0.000 0.867 166 R HN 0.552 nan 8.270 nan 0.000 0.465 167 H N 0.697 119.697 119.070 -0.118 0.000 2.547 167 H HA 0.023 4.581 4.556 0.004 0.000 0.272 167 H C 1.747 177.009 175.328 -0.111 0.000 0.989 167 H CA 0.711 56.700 56.048 -0.100 0.000 1.214 167 H CB 0.522 30.226 29.762 -0.097 0.000 1.389 167 H HN 0.211 nan 8.280 nan 0.000 0.577 168 V N -2.102 117.798 119.914 -0.023 0.000 3.647 168 V HA 0.089 4.210 4.120 0.003 0.000 0.279 168 V C 0.744 176.794 176.094 -0.075 0.000 1.314 168 V CA -0.082 62.186 62.300 -0.053 0.000 1.125 168 V CB -0.017 31.770 31.823 -0.061 0.000 0.907 168 V HN 0.040 nan 8.190 nan 0.000 0.434 169 T N 4.496 118.995 114.554 -0.092 0.000 2.817 169 T HA 0.267 4.619 4.350 0.003 0.000 0.295 169 T C -2.222 172.455 174.700 -0.038 0.000 0.958 169 T CA -0.106 61.936 62.100 -0.096 0.000 1.157 169 T CB 0.706 69.524 68.868 -0.083 0.000 0.898 169 T HN 0.389 nan 8.240 nan 0.000 0.536 170 P HA 0.133 nan 4.420 nan 0.000 0.267 170 P C 1.099 178.422 177.300 0.038 0.000 1.200 170 P CA -0.126 62.977 63.100 0.005 0.000 0.772 170 P CB 0.490 32.187 31.700 -0.005 0.000 0.855 171 M N 0.663 120.297 119.600 0.056 0.000 2.175 171 M HA -0.025 4.457 4.480 0.003 0.000 0.264 171 M C 0.146 176.517 176.300 0.118 0.000 1.063 171 M CA 1.613 56.956 55.300 0.070 0.000 1.119 171 M CB 0.071 32.711 32.600 0.066 0.000 1.377 171 M HN 0.095 nan 8.290 nan 0.000 0.415 172 V N 0.136 120.120 119.914 0.117 0.000 2.733 172 V HA 0.268 4.390 4.120 0.003 0.000 0.306 172 V C -0.432 175.722 176.094 0.100 0.000 1.084 172 V CA -0.943 61.431 62.300 0.123 0.000 0.905 172 V CB 1.984 33.887 31.823 0.132 0.000 1.010 172 V HN 0.324 nan 8.190 nan 0.000 0.424 173 S N 3.632 119.393 115.700 0.101 0.000 2.549 173 S HA 0.890 5.361 4.470 0.003 0.000 0.297 173 S C -0.926 173.712 174.600 0.064 0.000 1.115 173 S CA -0.688 57.564 58.200 0.087 0.000 1.059 173 S CB 1.993 65.297 63.200 0.173 0.000 1.046 173 S HN 0.550 nan 8.310 nan 0.000 0.506 174 V N 2.892 122.835 119.914 0.049 0.000 2.525 174 V HA 0.505 4.626 4.120 0.003 0.000 0.299 174 V C -0.931 175.175 176.094 0.020 0.000 1.034 174 V CA -0.774 61.542 62.300 0.027 0.000 0.863 174 V CB 1.629 33.479 31.823 0.044 0.000 0.999 174 V HN 0.966 nan 8.190 nan 0.000 0.423 175 N N 3.137 121.816 118.700 -0.035 0.000 2.746 175 N HA 0.249 4.991 4.740 0.003 0.000 0.250 175 N C -1.384 174.076 175.510 -0.083 0.000 1.146 175 N CA -0.332 52.690 53.050 -0.046 0.000 0.828 175 N CB 1.689 40.123 38.487 -0.088 0.000 1.158 175 N HN 0.689 nan 8.380 nan 0.000 0.519 176 D N 2.533 122.916 120.400 -0.028 0.000 2.427 176 D HA 0.222 4.864 4.640 0.003 0.000 0.226 176 D C -1.437 174.860 176.300 -0.005 0.000 1.076 176 D CA -1.985 52.002 54.000 -0.023 0.000 0.849 176 D CB 2.025 42.825 40.800 0.001 0.000 1.052 176 D HN 0.191 nan 8.370 nan 0.000 0.515 177 P HA -0.152 nan 4.420 nan 0.000 0.223 177 P C 1.652 178.966 177.300 0.024 0.000 1.144 177 P CA 0.151 63.257 63.100 0.010 0.000 0.783 177 P CB 0.623 32.330 31.700 0.010 0.000 0.771 178 L N -1.055 120.181 121.223 0.022 0.000 2.127 178 L HA -0.135 4.207 4.340 0.003 0.000 0.211 178 L C 2.227 179.119 176.870 0.036 0.000 1.089 178 L CA 1.693 56.550 54.840 0.028 0.000 0.757 178 L CB -1.716 40.357 42.059 0.024 0.000 0.899 178 L HN -0.038 nan 8.230 nan 0.000 0.434 179 L N -1.962 119.284 121.223 0.039 0.000 2.591 179 L HA 0.040 4.381 4.340 0.003 0.000 0.228 179 L C 1.873 178.780 176.870 0.062 0.000 1.133 179 L CA 0.899 55.770 54.840 0.053 0.000 0.880 179 L CB -0.512 41.581 42.059 0.055 0.000 1.033 179 L HN 0.226 nan 8.230 nan 0.000 0.450 180 M N -2.624 117.007 119.600 0.052 0.000 2.337 180 M HA 0.073 4.554 4.480 0.003 0.000 0.256 180 M C 1.718 178.047 176.300 0.048 0.000 1.075 180 M CA 0.106 55.437 55.300 0.052 0.000 1.024 180 M CB 0.396 33.026 32.600 0.049 0.000 1.429 180 M HN -0.042 nan 8.290 nan 0.000 0.497 181 V N 0.578 120.521 119.914 0.048 0.000 2.490 181 V HA -0.149 3.972 4.120 0.003 0.000 0.250 181 V C 2.417 178.542 176.094 0.051 0.000 1.061 181 V CA 2.161 64.487 62.300 0.044 0.000 1.064 181 V CB -1.291 30.556 31.823 0.040 0.000 0.670 181 V HN 0.644 nan 8.190 nan 0.000 0.461 182 G N -1.145 107.696 108.800 0.068 0.000 2.559 182 G HA2 -0.100 3.862 3.960 0.003 0.000 0.216 182 G HA3 -0.100 3.862 3.960 0.003 0.000 0.216 182 G C 0.793 175.733 174.900 0.068 0.000 1.126 182 G CA -0.148 45.008 45.100 0.093 0.000 0.778 182 G HN 0.409 nan 8.290 nan 0.000 0.543 183 M N 1.504 121.124 119.600 0.034 0.000 2.327 183 M HA 0.116 4.597 4.480 0.003 0.000 0.353 183 M C -2.065 174.230 176.300 -0.008 0.000 1.539 183 M CA -1.044 54.252 55.300 -0.007 0.000 1.039 183 M CB 0.863 33.463 32.600 0.001 0.000 1.967 183 M HN -0.098 nan 8.290 nan 0.000 0.459 184 P HA 0.058 nan 4.420 nan 0.000 0.272 184 P C 0.211 177.501 177.300 -0.017 0.000 1.240 184 P CA -0.266 62.821 63.100 -0.022 0.000 0.791 184 P CB 0.545 32.219 31.700 -0.044 0.000 0.978 185 K N 1.207 121.602 120.400 -0.008 0.000 2.074 185 K HA -0.176 4.145 4.320 0.003 0.000 0.209 185 K C 1.951 178.544 176.600 -0.012 0.000 1.048 185 K CA 2.199 58.483 56.287 -0.005 0.000 0.926 185 K CB -1.030 31.469 32.500 -0.003 0.000 0.713 185 K HN 0.630 nan 8.250 nan 0.000 0.444 186 G N 1.612 110.400 108.800 -0.020 0.000 2.421 186 G HA2 -0.240 3.721 3.960 0.003 0.000 0.216 186 G HA3 -0.240 3.721 3.960 0.003 0.000 0.216 186 G C 1.516 176.400 174.900 -0.027 0.000 1.171 186 G CA 0.566 45.651 45.100 -0.025 0.000 0.775 186 G HN 0.260 nan 8.290 nan 0.000 0.543 187 L N 0.368 121.569 121.223 -0.036 0.000 2.027 187 L HA -0.095 4.247 4.340 0.003 0.000 0.206 187 L C 3.168 180.030 176.870 -0.012 0.000 1.074 187 L CA 1.897 56.717 54.840 -0.034 0.000 0.745 187 L CB -0.694 41.327 42.059 -0.063 0.000 0.898 187 L HN 0.236 nan 8.230 nan 0.000 0.433 188 T N 0.088 114.638 114.554 -0.008 0.000 2.624 188 T HA -0.271 4.081 4.350 0.003 0.000 0.268 188 T C 1.840 176.546 174.700 0.010 0.000 1.041 188 T CA 1.679 63.784 62.100 0.009 0.000 1.159 188 T CB -0.341 68.533 68.868 0.011 0.000 0.863 188 T HN 0.533 nan 8.240 nan 0.000 0.434 189 A N 1.293 124.113 122.820 0.001 0.000 1.877 189 A HA 0.171 4.493 4.320 0.003 0.000 0.216 189 A C 2.664 180.242 177.584 -0.009 0.000 1.186 189 A CA 1.944 53.980 52.037 -0.002 0.000 0.620 189 A CB -1.181 17.814 19.000 -0.009 0.000 0.822 189 A HN 0.526 nan 8.150 nan 0.000 0.443 190 A N -0.347 122.464 122.820 -0.015 0.000 1.877 190 A HA -0.108 4.214 4.320 0.003 0.000 0.216 190 A C 2.463 180.038 177.584 -0.015 0.000 1.186 190 A CA 2.636 54.657 52.037 -0.025 0.000 0.620 190 A CB -1.378 17.608 19.000 -0.024 0.000 0.822 190 A HN 0.795 nan 8.150 nan 0.000 0.443 191 T N -3.141 111.421 114.554 0.013 0.000 2.985 191 T HA 0.116 4.467 4.350 0.003 0.000 0.266 191 T C 1.843 176.567 174.700 0.041 0.000 1.076 191 T CA 1.431 63.558 62.100 0.044 0.000 1.135 191 T CB -0.578 68.332 68.868 0.072 0.000 0.890 191 T HN 0.374 nan 8.240 nan 0.000 0.480 192 G N 1.364 110.183 108.800 0.032 0.000 2.408 192 G HA2 -0.058 3.904 3.960 0.003 0.000 0.217 192 G HA3 -0.058 3.904 3.960 0.003 0.000 0.217 192 G C 1.607 176.519 174.900 0.020 0.000 1.150 192 G CA 0.691 45.815 45.100 0.040 0.000 0.776 192 G HN 0.328 nan 8.290 nan 0.000 0.542 193 M N 0.830 120.425 119.600 -0.008 0.000 2.229 193 M HA 0.012 4.493 4.480 0.003 0.000 0.264 193 M C 1.990 178.240 176.300 -0.083 0.000 1.063 193 M CA 1.013 56.296 55.300 -0.028 0.000 1.114 193 M CB -0.734 31.839 32.600 -0.046 0.000 1.387 193 M HN 0.217 nan 8.290 nan 0.000 0.420 194 D N 0.488 120.813 120.400 -0.125 0.000 2.117 194 D HA -0.068 4.574 4.640 0.003 0.000 0.197 194 D C 1.880 177.909 176.300 -0.453 0.000 0.987 194 D CA 1.687 55.521 54.000 -0.278 0.000 0.829 194 D CB 0.147 40.857 40.800 -0.149 0.000 0.961 194 D HN 0.242 nan 8.370 nan 0.000 0.460 195 A N 0.087 122.815 122.820 -0.153 0.000 1.902 195 A HA -0.099 4.223 4.320 0.003 0.000 0.217 195 A C 2.174 179.791 177.584 0.054 0.000 1.181 195 A CA 1.347 53.406 52.037 0.037 0.000 0.623 195 A CB -0.865 18.225 19.000 0.149 0.000 0.818 195 A HN 0.381 nan 8.150 nan 0.000 0.443 196 L N -0.159 121.090 121.223 0.042 0.000 2.083 196 L HA -0.096 4.245 4.340 0.003 0.000 0.209 196 L C 2.421 179.419 176.870 0.213 0.000 1.083 196 L CA 2.725 57.635 54.840 0.117 0.000 0.752 196 L CB -1.039 41.103 42.059 0.139 0.000 0.899 196 L HN 0.372 nan 8.230 nan 0.000 0.433 197 T N -1.479 113.132 114.554 0.095 0.000 2.746 197 T HA -0.208 4.144 4.350 0.003 0.000 0.267 197 T C 1.656 176.473 174.700 0.194 0.000 1.039 197 T CA 1.833 64.011 62.100 0.131 0.000 1.142 197 T CB -0.543 68.313 68.868 -0.020 0.000 0.866 197 T HN 0.574 nan 8.240 nan 0.000 0.444 198 H N 0.866 119.986 119.070 0.084 0.000 2.319 198 H HA -0.016 4.543 4.556 0.005 0.000 0.299 198 H C 2.638 178.027 175.328 0.103 0.000 1.092 198 H CA 0.937 56.941 56.048 -0.073 0.000 1.302 198 H CB -0.162 29.494 29.762 -0.176 0.000 1.373 198 H HN 0.383 nan 8.280 nan 0.000 0.497 199 A N 0.927 123.895 122.820 0.246 0.000 1.883 199 A HA -0.190 4.132 4.320 0.003 0.000 0.217 199 A C 2.041 179.708 177.584 0.137 0.000 1.186 199 A CA 1.519 53.641 52.037 0.142 0.000 0.624 199 A CB -0.929 18.066 19.000 -0.008 0.000 0.822 199 A HN 0.282 nan 8.150 nan 0.000 0.444 200 F N 0.475 120.500 119.950 0.126 0.000 2.069 200 F HA -0.169 4.360 4.527 0.003 0.000 0.298 200 F C 2.618 178.515 175.800 0.161 0.000 1.113 200 F CA 1.999 60.077 58.000 0.129 0.000 1.214 200 F CB -0.370 38.675 39.000 0.075 0.000 0.978 200 F HN 0.317 nan 8.300 nan 0.000 0.474 201 E N -0.239 120.166 120.200 0.342 0.000 2.072 201 E HA -0.189 4.163 4.350 0.003 0.000 0.191 201 E C 2.407 179.131 176.600 0.207 0.000 0.985 201 E CA 1.091 57.630 56.400 0.232 0.000 0.801 201 E CB -0.459 29.347 29.700 0.178 0.000 0.750 201 E HN 0.381 nan 8.360 nan 0.000 0.452 202 A N 0.803 123.764 122.820 0.235 0.000 1.933 202 A HA -0.196 4.125 4.320 0.003 0.000 0.218 202 A C 1.993 179.698 177.584 0.201 0.000 1.175 202 A CA 1.136 53.309 52.037 0.226 0.000 0.628 202 A CB -0.659 18.506 19.000 0.274 0.000 0.814 202 A HN 0.308 nan 8.150 nan 0.000 0.444 203 Y N 0.963 121.328 120.300 0.108 0.000 2.314 203 Y HA -0.093 4.459 4.550 0.003 0.000 0.293 203 Y C 2.516 178.465 175.900 0.081 0.000 1.129 203 Y CA 1.533 59.678 58.100 0.075 0.000 1.201 203 Y CB -0.006 38.474 38.460 0.034 0.000 0.999 203 Y HN 0.311 nan 8.280 nan 0.000 0.541 204 S N -1.191 114.595 115.700 0.143 0.000 2.478 204 S HA -0.022 4.450 4.470 0.003 0.000 0.222 204 S C 0.938 175.544 174.600 0.010 0.000 1.008 204 S CA 0.425 58.665 58.200 0.068 0.000 0.928 204 S CB -0.336 62.946 63.200 0.137 0.000 0.781 204 S HN 0.340 nan 8.310 nan 0.000 0.518 205 S N 2.417 118.138 115.700 0.036 0.000 2.558 205 S HA -0.010 4.462 4.470 0.003 0.000 0.291 205 S C 1.548 176.147 174.600 -0.001 0.000 1.306 205 S CA 0.427 58.646 58.200 0.032 0.000 1.056 205 S CB 0.628 63.871 63.200 0.072 0.000 0.836 205 S HN 0.542 nan 8.310 nan 0.000 0.504 206 T N 1.899 116.455 114.554 0.005 0.000 3.113 206 T HA 0.150 4.502 4.350 0.003 0.000 0.263 206 T C 1.090 175.796 174.700 0.010 0.000 1.143 206 T CA 0.631 62.729 62.100 -0.003 0.000 1.090 206 T CB -0.208 68.661 68.868 0.002 0.000 0.922 206 T HN 0.715 nan 8.240 nan 0.000 0.521 207 A N 0.471 123.308 122.820 0.029 0.000 2.465 207 A HA 0.803 5.124 4.320 0.003 0.000 0.255 207 A C 1.226 178.836 177.584 0.042 0.000 1.274 207 A CA -0.098 51.964 52.037 0.043 0.000 0.920 207 A CB -0.440 18.603 19.000 0.070 0.000 1.033 207 A HN 0.709 nan 8.150 nan 0.000 0.516 208 A N 0.640 123.469 122.820 0.015 0.000 2.483 208 A HA 0.503 4.824 4.320 0.003 0.000 0.238 208 A C 0.823 178.411 177.584 0.006 0.000 1.070 208 A CA 0.888 52.928 52.037 0.005 0.000 0.770 208 A CB -0.176 18.776 19.000 -0.079 0.000 1.008 208 A HN 0.942 nan 8.150 nan 0.000 0.497 209 T N -1.236 113.336 114.554 0.030 0.000 2.888 209 T HA 0.649 5.001 4.350 0.003 0.000 0.288 209 T C -2.469 172.244 174.700 0.021 0.000 1.063 209 T CA -1.530 60.585 62.100 0.025 0.000 1.010 209 T CB 1.497 70.395 68.868 0.050 0.000 1.214 209 T HN 0.195 nan 8.240 nan 0.000 0.533 210 P HA 0.126 nan 4.420 nan 0.000 0.220 210 P C 1.343 178.650 177.300 0.012 0.000 1.148 210 P CA 0.729 63.833 63.100 0.008 0.000 0.803 210 P CB -0.066 31.628 31.700 -0.009 0.000 0.782 211 I N -0.917 119.650 120.570 -0.005 0.000 2.235 211 I HA -0.162 4.009 4.170 0.003 0.000 0.241 211 I C 2.354 178.511 176.117 0.067 0.000 1.085 211 I CA 1.883 63.160 61.300 -0.038 0.000 1.378 211 I CB -1.359 36.523 38.000 -0.195 0.000 1.076 211 I HN 0.048 nan 8.210 nan 0.000 0.415 212 T N -1.859 112.777 114.554 0.137 0.000 2.833 212 T HA -0.186 4.166 4.350 0.003 0.000 0.269 212 T C 1.528 176.339 174.700 0.184 0.000 1.054 212 T CA 1.458 63.672 62.100 0.190 0.000 1.135 212 T CB -0.448 68.528 68.868 0.181 0.000 0.869 212 T HN 0.172 nan 8.240 nan 0.000 0.466 213 D N 2.026 122.522 120.400 0.160 0.000 2.084 213 D HA 0.027 4.669 4.640 0.003 0.000 0.194 213 D C 2.550 178.990 176.300 0.233 0.000 0.990 213 D CA 1.610 55.768 54.000 0.264 0.000 0.826 213 D CB -0.780 40.131 40.800 0.186 0.000 0.971 213 D HN 0.555 nan 8.370 nan 0.000 0.453 214 A N 0.306 123.203 122.820 0.130 0.000 1.883 214 A HA -0.210 4.112 4.320 0.003 0.000 0.217 214 A C 2.587 180.215 177.584 0.074 0.000 1.186 214 A CA 1.621 53.704 52.037 0.077 0.000 0.624 214 A CB -0.980 18.042 19.000 0.037 0.000 0.822 214 A HN 0.378 nan 8.150 nan 0.000 0.444 215 C N -1.137 118.226 119.300 0.104 0.000 2.453 215 C HA 0.122 4.583 4.460 0.003 0.000 0.277 215 C C 3.330 178.388 174.990 0.114 0.000 1.262 215 C CA 0.619 59.710 59.018 0.123 0.000 1.718 215 C CB -1.375 26.467 27.740 0.170 0.000 2.031 215 C HN 0.709 nan 8.230 nan 0.000 0.480 216 A N 0.194 123.097 122.820 0.137 0.000 1.908 216 A HA -0.131 4.190 4.320 0.003 0.000 0.218 216 A C 1.983 179.544 177.584 -0.039 0.000 1.181 216 A CA 1.585 53.686 52.037 0.107 0.000 0.627 216 A CB -0.575 18.556 19.000 0.218 0.000 0.818 216 A HN 0.451 nan 8.150 nan 0.000 0.445 217 L N -0.529 120.645 121.223 -0.082 0.000 2.093 217 L HA -0.064 4.278 4.340 0.003 0.000 0.208 217 L C 2.331 179.136 176.870 -0.109 0.000 1.085 217 L CA 2.251 56.971 54.840 -0.200 0.000 0.755 217 L CB -0.698 41.244 42.059 -0.196 0.000 0.904 217 L HN 0.426 nan 8.230 nan 0.000 0.435 218 K N -0.201 120.179 120.400 -0.034 0.000 2.057 218 K HA -0.055 4.266 4.320 0.003 0.000 0.206 218 K C 2.033 178.638 176.600 0.008 0.000 1.050 218 K CA 1.446 57.728 56.287 -0.009 0.000 0.935 218 K CB -0.366 32.148 32.500 0.024 0.000 0.715 218 K HN 0.218 nan 8.250 nan 0.000 0.439 219 A N 0.746 123.586 122.820 0.033 0.000 1.865 219 A HA -0.090 4.232 4.320 0.003 0.000 0.217 219 A C 2.421 180.009 177.584 0.006 0.000 1.191 219 A CA 2.237 54.310 52.037 0.060 0.000 0.623 219 A CB -1.298 17.763 19.000 0.102 0.000 0.826 219 A HN 0.430 nan 8.150 nan 0.000 0.444 220 A N -0.729 122.048 122.820 -0.073 0.000 1.892 220 A HA -0.177 4.144 4.320 0.003 0.000 0.218 220 A C 2.518 180.052 177.584 -0.084 0.000 1.188 220 A CA 2.475 54.430 52.037 -0.137 0.000 0.631 220 A CB -1.123 17.688 19.000 -0.315 0.000 0.822 220 A HN 0.657 nan 8.150 nan 0.000 0.447 221 S N -0.961 114.693 115.700 -0.077 0.000 2.370 221 S HA -0.183 4.289 4.470 0.003 0.000 0.226 221 S C 2.102 176.692 174.600 -0.016 0.000 1.033 221 S CA 1.899 60.069 58.200 -0.049 0.000 1.011 221 S CB -0.426 62.744 63.200 -0.049 0.000 0.852 221 S HN 0.541 nan 8.310 nan 0.000 0.457 222 M N 0.247 119.849 119.600 0.003 0.000 2.156 222 M HA 0.040 4.521 4.480 0.003 0.000 0.264 222 M C 2.076 178.399 176.300 0.037 0.000 1.067 222 M CA 1.259 56.576 55.300 0.029 0.000 1.131 222 M CB -0.440 32.195 32.600 0.058 0.000 1.368 222 M HN 0.342 nan 8.290 nan 0.000 0.416 223 I N 0.281 120.873 120.570 0.037 0.000 2.179 223 I HA -0.250 3.922 4.170 0.003 0.000 0.242 223 I C 2.749 178.884 176.117 0.031 0.000 1.088 223 I CA 1.212 62.538 61.300 0.043 0.000 1.357 223 I CB -0.617 37.411 38.000 0.046 0.000 1.051 223 I HN 0.245 nan 8.210 nan 0.000 0.409 224 A N 0.931 123.761 122.820 0.016 0.000 1.917 224 A HA -0.250 4.071 4.320 0.003 0.000 0.219 224 A C 2.250 179.843 177.584 0.015 0.000 1.182 224 A CA 1.853 53.899 52.037 0.015 0.000 0.633 224 A CB -0.483 18.518 19.000 0.001 0.000 0.819 224 A HN 0.386 nan 8.150 nan 0.000 0.448 225 K N -1.034 119.375 120.400 0.014 0.000 2.418 225 K HA 0.059 4.380 4.320 0.003 0.000 0.195 225 K C 0.740 177.353 176.600 0.022 0.000 1.035 225 K CA 0.865 57.161 56.287 0.015 0.000 1.003 225 K CB 0.076 32.582 32.500 0.010 0.000 0.793 225 K HN 0.485 nan 8.250 nan 0.000 0.494 226 N N -0.298 118.420 118.700 0.030 0.000 2.325 226 N HA -0.017 4.724 4.740 0.003 0.000 0.220 226 N C 1.371 176.902 175.510 0.036 0.000 1.176 226 N CA 0.046 53.117 53.050 0.035 0.000 0.861 226 N CB 0.284 38.800 38.487 0.047 0.000 1.230 226 N HN -0.031 nan 8.380 nan 0.000 0.479 227 L N 2.978 124.222 121.223 0.036 0.000 1.990 227 L HA -0.172 4.169 4.340 0.003 0.000 0.213 227 L C 2.351 179.236 176.870 0.026 0.000 1.072 227 L CA 2.056 56.917 54.840 0.034 0.000 0.755 227 L CB -0.617 41.462 42.059 0.034 0.000 0.889 227 L HN -0.057 nan 8.230 nan 0.000 0.432 228 K N -0.969 119.444 120.400 0.022 0.000 2.032 228 K HA -0.154 4.168 4.320 0.003 0.000 0.209 228 K C 1.934 178.544 176.600 0.017 0.000 1.048 228 K CA 2.345 58.642 56.287 0.017 0.000 0.927 228 K CB -0.873 31.636 32.500 0.014 0.000 0.712 228 K HN 0.452 nan 8.250 nan 0.000 0.441 229 T N 0.320 114.886 114.554 0.020 0.000 2.708 229 T HA -0.124 4.228 4.350 0.003 0.000 0.266 229 T C 1.815 176.528 174.700 0.022 0.000 1.037 229 T CA 1.540 63.652 62.100 0.020 0.000 1.146 229 T CB -0.555 68.326 68.868 0.022 0.000 0.865 229 T HN 0.410 nan 8.240 nan 0.000 0.435 230 A N 0.298 123.134 122.820 0.027 0.000 1.972 230 A HA -0.109 4.213 4.320 0.003 0.000 0.219 230 A C 2.667 180.264 177.584 0.023 0.000 1.169 230 A CA 1.390 53.444 52.037 0.028 0.000 0.635 230 A CB -1.201 17.820 19.000 0.035 0.000 0.810 230 A HN 0.636 nan 8.150 nan 0.000 0.446 231 C N -0.562 118.749 119.300 0.019 0.000 2.466 231 C HA -0.038 4.423 4.460 0.003 0.000 0.278 231 C C 2.259 177.256 174.990 0.012 0.000 1.288 231 C CA 0.954 59.980 59.018 0.013 0.000 1.722 231 C CB -0.947 26.799 27.740 0.010 0.000 2.017 231 C HN 0.599 nan 8.230 nan 0.000 0.488 232 D N 0.221 120.629 120.400 0.012 0.000 2.224 232 D HA -0.025 4.616 4.640 0.003 0.000 0.205 232 D C 0.648 176.956 176.300 0.013 0.000 0.965 232 D CA 1.319 55.326 54.000 0.011 0.000 0.852 232 D CB -0.316 40.490 40.800 0.011 0.000 0.947 232 D HN 0.447 nan 8.370 nan 0.000 0.494 233 N N -0.460 118.249 118.700 0.016 0.000 2.675 233 N HA 0.171 4.912 4.740 0.003 0.000 0.254 233 N C 0.775 176.298 175.510 0.021 0.000 1.224 233 N CA -0.257 52.803 53.050 0.017 0.000 0.777 233 N CB 0.941 39.438 38.487 0.017 0.000 1.256 233 N HN -0.108 nan 8.380 nan 0.000 0.531 234 G N 1.210 110.023 108.800 0.021 0.000 2.527 234 G HA2 -0.204 3.758 3.960 0.003 0.000 0.219 234 G HA3 -0.204 3.758 3.960 0.003 0.000 0.219 234 G C 0.962 175.879 174.900 0.028 0.000 1.117 234 G CA 0.638 45.753 45.100 0.025 0.000 0.759 234 G HN 0.494 nan 8.290 nan 0.000 0.556 235 K N 0.209 120.625 120.400 0.026 0.000 2.404 235 K HA 0.054 4.376 4.320 0.003 0.000 0.194 235 K C 0.206 176.822 176.600 0.026 0.000 1.023 235 K CA -0.260 56.043 56.287 0.026 0.000 1.094 235 K CB 0.463 32.977 32.500 0.023 0.000 0.841 235 K HN 0.162 nan 8.250 nan 0.000 0.523 236 D N 1.788 122.204 120.400 0.026 0.000 2.367 236 D HA -0.043 4.599 4.640 0.003 0.000 0.255 236 D C 0.916 177.235 176.300 0.032 0.000 1.300 236 D CA -0.041 53.975 54.000 0.027 0.000 0.959 236 D CB 0.760 41.576 40.800 0.026 0.000 1.064 236 D HN -0.046 nan 8.370 nan 0.000 0.509 237 M N 6.641 126.260 119.600 0.032 0.000 2.080 237 M HA -0.082 4.399 4.480 0.003 0.000 0.260 237 M C -1.424 174.904 176.300 0.046 0.000 1.068 237 M CA 1.575 56.897 55.300 0.037 0.000 1.109 237 M CB -1.101 31.519 32.600 0.034 0.000 1.342 237 M HN 0.263 nan 8.290 nan 0.000 0.405 238 P HA -0.074 nan 4.420 nan 0.000 0.216 238 P C 1.112 178.447 177.300 0.059 0.000 1.150 238 P CA 2.168 65.298 63.100 0.051 0.000 0.837 238 P CB -0.325 31.398 31.700 0.038 0.000 0.786 239 A N -0.378 122.471 122.820 0.049 0.000 1.898 239 A HA -0.165 4.157 4.320 0.003 0.000 0.216 239 A C 2.245 179.866 177.584 0.062 0.000 1.181 239 A CA 1.234 53.302 52.037 0.051 0.000 0.620 239 A CB -0.840 18.184 19.000 0.040 0.000 0.819 239 A HN -0.035 nan 8.150 nan 0.000 0.442 240 R N -0.209 120.324 120.500 0.056 0.000 2.081 240 R HA -0.128 4.214 4.340 0.003 0.000 0.235 240 R C 2.044 178.384 176.300 0.066 0.000 1.131 240 R CA 1.628 57.761 56.100 0.056 0.000 0.960 240 R CB -0.753 29.575 30.300 0.045 0.000 0.856 240 R HN 0.830 nan 8.270 nan 0.000 0.436 241 E N 0.296 120.543 120.200 0.077 0.000 2.107 241 E HA -0.084 4.268 4.350 0.003 0.000 0.191 241 E C 1.833 178.549 176.600 0.193 0.000 0.982 241 E CA 0.931 57.392 56.400 0.103 0.000 0.809 241 E CB 0.038 29.815 29.700 0.128 0.000 0.756 241 E HN 0.287 nan 8.360 nan 0.000 0.459 242 A N 0.910 123.834 122.820 0.174 0.000 1.902 242 A HA -0.172 4.150 4.320 0.003 0.000 0.217 242 A C 2.132 179.827 177.584 0.185 0.000 1.181 242 A CA 1.359 53.511 52.037 0.191 0.000 0.623 242 A CB -0.344 18.722 19.000 0.109 0.000 0.818 242 A HN 0.268 nan 8.150 nan 0.000 0.443 243 M N -0.496 119.183 119.600 0.132 0.000 2.229 243 M HA -0.038 4.443 4.480 0.003 0.000 0.264 243 M C 2.436 178.817 176.300 0.136 0.000 1.063 243 M CA 1.316 56.690 55.300 0.123 0.000 1.114 243 M CB -1.426 31.230 32.600 0.092 0.000 1.387 243 M HN 0.498 nan 8.290 nan 0.000 0.420 244 A N -0.896 121.985 122.820 0.101 0.000 1.898 244 A HA -0.177 4.144 4.320 0.003 0.000 0.216 244 A C 1.969 179.594 177.584 0.067 0.000 1.181 244 A CA 1.305 53.369 52.037 0.046 0.000 0.620 244 A CB -0.882 18.076 19.000 -0.071 0.000 0.819 244 A HN 0.391 nan 8.150 nan 0.000 0.442 245 Y N -0.095 120.268 120.300 0.106 0.000 2.163 245 Y HA -0.051 4.499 4.550 0.001 0.000 0.288 245 Y C 2.950 178.959 175.900 0.181 0.000 1.136 245 Y CA 0.847 59.016 58.100 0.116 0.000 1.147 245 Y CB -0.646 37.850 38.460 0.060 0.000 0.987 245 Y HN 0.323 nan 8.280 nan 0.000 0.509 246 A N 0.424 123.429 122.820 0.307 0.000 1.883 246 A HA -0.315 4.007 4.320 0.003 0.000 0.217 246 A C 2.128 179.857 177.584 0.242 0.000 1.186 246 A CA 2.172 54.347 52.037 0.230 0.000 0.624 246 A CB -0.926 18.172 19.000 0.163 0.000 0.822 246 A HN 0.584 nan 8.150 nan 0.000 0.444 247 Q N -1.703 118.241 119.800 0.240 0.000 2.224 247 Q HA -0.087 4.255 4.340 0.003 0.000 0.203 247 Q C 1.664 177.831 176.000 0.279 0.000 0.970 247 Q CA 1.877 57.835 55.803 0.258 0.000 0.865 247 Q CB -0.784 28.093 28.738 0.232 0.000 0.922 247 Q HN 0.571 nan 8.270 nan 0.000 0.445 248 F N 0.578 120.619 119.950 0.152 0.000 2.163 248 F HA 0.060 4.587 4.527 0.001 0.000 0.297 248 F C 1.615 177.506 175.800 0.151 0.000 1.094 248 F CA 0.999 59.074 58.000 0.125 0.000 1.290 248 F CB 0.026 39.079 39.000 0.089 0.000 1.017 248 F HN 0.077 nan 8.300 nan 0.000 0.483 249 L N -0.041 121.413 121.223 0.385 0.000 2.046 249 L HA -0.225 4.116 4.340 0.003 0.000 0.208 249 L C 2.760 179.746 176.870 0.193 0.000 1.077 249 L CA 1.269 56.278 54.840 0.282 0.000 0.747 249 L CB -1.045 41.166 42.059 0.253 0.000 0.896 249 L HN 0.229 nan 8.230 nan 0.000 0.432 250 A N -0.017 122.936 122.820 0.222 0.000 1.940 250 A HA -0.145 4.176 4.320 0.003 0.000 0.219 250 A C 2.379 180.163 177.584 0.334 0.000 1.176 250 A CA 1.775 53.982 52.037 0.284 0.000 0.631 250 A CB -1.196 18.011 19.000 0.345 0.000 0.814 250 A HN 0.464 nan 8.150 nan 0.000 0.446 251 G N -0.869 108.024 108.800 0.156 0.000 2.394 251 G HA2 -0.159 3.802 3.960 0.003 0.000 0.215 251 G HA3 -0.159 3.802 3.960 0.003 0.000 0.215 251 G C 1.600 176.273 174.900 -0.377 0.000 1.165 251 G CA 0.983 45.978 45.100 -0.175 0.000 0.784 251 G HN 0.457 nan 8.290 nan 0.000 0.535 252 M N 0.786 120.239 119.600 -0.245 0.000 2.267 252 M HA -0.030 4.451 4.480 0.003 0.000 0.263 252 M C 2.865 179.177 176.300 0.020 0.000 1.063 252 M CA 1.312 56.550 55.300 -0.104 0.000 1.090 252 M CB -0.117 32.598 32.600 0.193 0.000 1.392 252 M HN 0.358 nan 8.290 nan 0.000 0.422 253 A N 0.400 123.271 122.820 0.085 0.000 1.850 253 A HA -0.093 4.228 4.320 0.003 0.000 0.212 253 A C 1.843 179.516 177.584 0.148 0.000 1.208 253 A CA 1.060 53.197 52.037 0.167 0.000 0.609 253 A CB -0.907 18.228 19.000 0.225 0.000 0.860 253 A HN 0.596 nan 8.150 nan 0.000 0.448 254 F N 1.004 120.974 119.950 0.033 0.000 2.407 254 F HA -0.000 4.531 4.527 0.007 0.000 0.299 254 F C 1.491 177.354 175.800 0.106 0.000 1.097 254 F CA 1.369 59.394 58.000 0.041 0.000 1.422 254 F CB -0.635 38.342 39.000 -0.039 0.000 1.067 254 F HN 0.242 nan 8.300 nan 0.000 0.539 255 N N 0.895 119.169 118.700 -0.709 0.000 2.289 255 N HA -0.184 4.558 4.740 0.003 0.000 0.184 255 N C 1.208 176.534 175.510 -0.308 0.000 1.016 255 N CA 1.708 54.341 53.050 -0.696 0.000 0.872 255 N CB -0.380 37.590 38.487 -0.862 0.000 0.973 255 N HN 0.422 nan 8.380 nan 0.000 0.433 256 N N -0.957 117.645 118.700 -0.164 0.000 2.463 256 N HA 0.144 4.885 4.740 0.003 0.000 0.183 256 N C 0.823 176.392 175.510 0.098 0.000 1.064 256 N CA 0.726 53.758 53.050 -0.030 0.000 0.879 256 N CB 0.144 38.572 38.487 -0.097 0.000 1.148 256 N HN 0.253 nan 8.380 nan 0.000 0.451 257 A N 0.367 123.264 122.820 0.127 0.000 2.220 257 A HA 0.314 4.636 4.320 0.003 0.000 0.211 257 A C 0.892 178.575 177.584 0.166 0.000 1.176 257 A CA 0.365 52.486 52.037 0.139 0.000 0.834 257 A CB 0.220 19.302 19.000 0.136 0.000 0.868 257 A HN 0.142 nan 8.150 nan 0.000 0.488 258 S N -2.696 113.142 115.700 0.230 0.000 3.683 258 S HA -0.153 4.318 4.470 0.003 0.000 0.636 258 S C 0.119 174.844 174.600 0.208 0.000 2.235 258 S CA 0.810 59.159 58.200 0.249 0.000 2.445 258 S CB -1.319 61.981 63.200 0.167 0.000 0.330 258 S HN 0.691 nan 8.310 nan 0.000 1.763 259 L N 0.037 121.327 121.223 0.112 0.000 2.876 259 L HA 0.886 5.228 4.340 0.003 0.000 0.227 259 L C 1.244 178.168 176.870 0.090 0.000 2.036 259 L CA -0.183 54.693 54.840 0.061 0.000 2.532 259 L CB 0.498 42.484 42.059 -0.123 0.000 2.567 259 L HN 0.984 nan 8.230 nan 0.000 0.601 260 G N -2.588 106.279 108.800 0.112 0.000 2.664 260 G HA2 0.217 4.179 3.960 0.003 0.000 0.303 260 G HA3 0.217 4.179 3.960 0.003 0.000 0.303 260 G C -0.678 174.377 174.900 0.258 0.000 1.243 260 G CA -0.351 44.846 45.100 0.161 0.000 0.826 260 G HN 0.177 nan 8.290 nan 0.000 0.498 261 Y N 0.106 120.418 120.300 0.021 0.000 2.298 261 Y HA -0.116 4.435 4.550 0.002 0.000 0.287 261 Y C 3.096 178.933 175.900 -0.105 0.000 1.164 261 Y CA 1.215 59.286 58.100 -0.048 0.000 1.229 261 Y CB -0.888 37.526 38.460 -0.077 0.000 0.977 261 Y HN 0.104 nan 8.280 nan 0.000 0.538 262 V N -0.824 119.145 119.914 0.091 0.000 2.295 262 V HA -0.307 3.815 4.120 0.003 0.000 0.246 262 V C 2.024 178.018 176.094 -0.167 0.000 1.049 262 V CA 2.339 64.604 62.300 -0.059 0.000 1.024 262 V CB -0.728 31.071 31.823 -0.040 0.000 0.648 262 V HN 0.326 nan 8.190 nan 0.000 0.447 263 H N 0.058 119.027 119.070 -0.167 0.000 2.436 263 H HA 0.157 4.715 4.556 0.004 0.000 0.294 263 H C 2.245 177.319 175.328 -0.423 0.000 1.048 263 H CA 1.267 57.103 56.048 -0.353 0.000 1.353 263 H CB -0.417 29.136 29.762 -0.349 0.000 1.414 263 H HN 0.409 nan 8.280 nan 0.000 0.536 264 A N 0.440 123.211 122.820 -0.082 0.000 1.940 264 A HA -0.209 4.112 4.320 0.003 0.000 0.219 264 A C 2.193 179.758 177.584 -0.032 0.000 1.176 264 A CA 1.831 53.844 52.037 -0.040 0.000 0.631 264 A CB -0.487 18.491 19.000 -0.038 0.000 0.814 264 A HN 0.334 nan 8.150 nan 0.000 0.446 265 M N -1.018 118.521 119.600 -0.102 0.000 2.216 265 M HA 0.032 4.513 4.480 0.003 0.000 0.264 265 M C 2.541 178.900 176.300 0.098 0.000 1.080 265 M CA 1.123 56.413 55.300 -0.016 0.000 1.153 265 M CB -0.307 32.026 32.600 -0.446 0.000 1.356 265 M HN 0.400 nan 8.290 nan 0.000 0.432 266 A N -0.199 122.577 122.820 -0.074 0.000 1.978 266 A HA -0.209 4.113 4.320 0.003 0.000 0.220 266 A C 1.712 179.362 177.584 0.110 0.000 1.170 266 A CA 1.686 53.683 52.037 -0.067 0.000 0.636 266 A CB -1.374 17.428 19.000 -0.331 0.000 0.810 266 A HN 0.580 nan 8.150 nan 0.000 0.448 267 H N -1.082 118.040 119.070 0.086 0.000 2.421 267 H HA -0.116 4.441 4.556 0.002 0.000 0.298 267 H C 2.264 177.646 175.328 0.090 0.000 1.087 267 H CA 1.006 57.128 56.048 0.124 0.000 1.330 267 H CB 0.216 30.055 29.762 0.130 0.000 1.388 267 H HN 0.480 nan 8.280 nan 0.000 0.526 268 Q N 0.723 120.648 119.800 0.209 0.000 2.049 268 Q HA -0.072 4.269 4.340 0.003 0.000 0.198 268 Q C 2.605 178.622 176.000 0.029 0.000 0.971 268 Q CA 0.665 56.521 55.803 0.089 0.000 0.833 268 Q CB -0.523 28.250 28.738 0.057 0.000 0.896 268 Q HN 0.491 nan 8.270 nan 0.000 0.434 269 L N 0.144 121.417 121.223 0.084 0.000 2.043 269 L HA -0.182 4.159 4.340 0.003 0.000 0.212 269 L C 2.288 179.252 176.870 0.158 0.000 1.075 269 L CA 1.514 56.435 54.840 0.135 0.000 0.752 269 L CB -0.838 41.335 42.059 0.190 0.000 0.891 269 L HN 0.326 nan 8.230 nan 0.000 0.432 270 G N -0.989 107.893 108.800 0.136 0.000 2.396 270 G HA2 -0.110 3.851 3.960 0.003 0.000 0.214 270 G HA3 -0.110 3.851 3.960 0.003 0.000 0.214 270 G C 1.522 176.457 174.900 0.058 0.000 1.166 270 G CA 0.558 45.729 45.100 0.119 0.000 0.793 270 G HN 0.479 nan 8.290 nan 0.000 0.533 271 G N -1.038 107.792 108.800 0.050 0.000 2.598 271 G HA2 -0.026 3.936 3.960 0.003 0.000 0.215 271 G HA3 -0.026 3.936 3.960 0.003 0.000 0.215 271 G C 1.322 176.166 174.900 -0.094 0.000 1.131 271 G CA 0.820 45.916 45.100 -0.007 0.000 0.785 271 G HN 0.456 nan 8.290 nan 0.000 0.539 272 Y N -1.156 118.977 120.300 -0.278 0.000 2.609 272 Y HA 0.301 4.852 4.550 0.002 0.000 0.281 272 Y C 1.723 177.347 175.900 -0.459 0.000 1.132 272 Y CA 0.304 58.114 58.100 -0.482 0.000 1.264 272 Y CB 0.715 38.788 38.460 -0.645 0.000 1.325 272 Y HN 0.118 nan 8.280 nan 0.000 0.514 273 Y N 0.392 120.690 120.300 -0.003 0.000 2.458 273 Y HA 0.229 4.780 4.550 0.003 0.000 0.254 273 Y C 0.410 176.260 175.900 -0.083 0.000 1.120 273 Y CA -0.336 57.733 58.100 -0.052 0.000 1.282 273 Y CB -0.132 38.345 38.460 0.028 0.000 1.109 273 Y HN 0.096 nan 8.280 nan 0.000 0.526 274 N N 0.303 119.032 118.700 0.048 0.000 2.754 274 N HA -0.192 4.549 4.740 0.003 0.000 0.248 274 N C -0.670 174.868 175.510 0.048 0.000 1.093 274 N CA 0.532 53.591 53.050 0.015 0.000 0.699 274 N CB -1.692 36.778 38.487 -0.029 0.000 1.016 274 N HN 0.314 nan 8.380 nan 0.000 0.552 275 L N 0.369 121.645 121.223 0.088 0.000 2.421 275 L HA 0.408 4.750 4.340 0.003 0.000 0.263 275 L C -1.529 175.376 176.870 0.058 0.000 1.122 275 L CA -1.617 53.260 54.840 0.063 0.000 0.804 275 L CB 0.310 42.412 42.059 0.071 0.000 1.150 275 L HN -0.214 nan 8.230 nan 0.000 0.457 276 P HA -0.023 nan 4.420 nan 0.000 0.264 276 P C 0.030 177.375 177.300 0.075 0.000 1.193 276 P CA 0.175 63.304 63.100 0.049 0.000 0.763 276 P CB 0.526 32.234 31.700 0.013 0.000 0.810 277 H N 3.634 122.715 119.070 0.017 0.000 2.265 277 H HA -0.184 4.373 4.556 0.003 0.000 0.295 277 H C 2.108 177.420 175.328 -0.027 0.000 1.084 277 H CA 2.782 58.845 56.048 0.025 0.000 1.261 277 H CB -0.754 29.052 29.762 0.074 0.000 1.360 277 H HN 0.532 nan 8.280 nan 0.000 0.487 278 G N 0.111 108.913 108.800 0.003 0.000 2.586 278 G HA2 -0.339 3.622 3.960 0.003 0.000 0.218 278 G HA3 -0.339 3.622 3.960 0.003 0.000 0.218 278 G C 1.917 176.729 174.900 -0.147 0.000 1.216 278 G CA 2.662 47.705 45.100 -0.094 0.000 0.786 278 G HN 0.574 nan 8.290 nan 0.000 0.583 279 V N -0.972 118.887 119.914 -0.091 0.000 2.407 279 V HA -0.221 3.900 4.120 0.003 0.000 0.248 279 V C 2.763 178.786 176.094 -0.118 0.000 1.055 279 V CA 1.923 64.169 62.300 -0.090 0.000 1.049 279 V CB -1.537 30.250 31.823 -0.061 0.000 0.662 279 V HN 0.427 nan 8.190 nan 0.000 0.455 280 C N 1.233 120.456 119.300 -0.129 0.000 2.413 280 C HA -0.159 4.302 4.460 0.003 0.000 0.277 280 C C 2.747 177.614 174.990 -0.205 0.000 1.228 280 C CA 2.064 61.003 59.018 -0.132 0.000 1.731 280 C CB -1.885 25.798 27.740 -0.096 0.000 2.042 280 C HN 0.726 nan 8.230 nan 0.000 0.468 281 N N 0.938 119.435 118.700 -0.339 0.000 2.120 281 N HA -0.068 4.674 4.740 0.003 0.000 0.188 281 N C 1.859 177.222 175.510 -0.245 0.000 1.024 281 N CA 1.430 54.242 53.050 -0.396 0.000 0.852 281 N CB -0.286 37.823 38.487 -0.631 0.000 1.003 281 N HN 0.526 nan 8.380 nan 0.000 0.424 282 A N 0.480 123.183 122.820 -0.196 0.000 1.865 282 A HA -0.150 4.172 4.320 0.003 0.000 0.217 282 A C 2.321 179.842 177.584 -0.104 0.000 1.191 282 A CA 1.545 53.503 52.037 -0.131 0.000 0.623 282 A CB -0.983 17.956 19.000 -0.101 0.000 0.826 282 A HN 0.122 nan 8.150 nan 0.000 0.444 283 V N -0.701 119.158 119.914 -0.091 0.000 2.407 283 V HA -0.191 3.930 4.120 0.003 0.000 0.248 283 V C 2.422 178.517 176.094 0.001 0.000 1.055 283 V CA 1.749 64.020 62.300 -0.048 0.000 1.049 283 V CB -0.683 31.105 31.823 -0.058 0.000 0.662 283 V HN 0.456 nan 8.190 nan 0.000 0.455 284 L N -0.878 120.313 121.223 -0.052 0.000 2.240 284 L HA 0.028 4.370 4.340 0.003 0.000 0.211 284 L C 2.060 178.896 176.870 -0.055 0.000 1.106 284 L CA 1.168 55.987 54.840 -0.036 0.000 0.793 284 L CB -0.946 41.030 42.059 -0.138 0.000 0.927 284 L HN 0.264 nan 8.230 nan 0.000 0.446 285 L N 0.949 122.100 121.223 -0.119 0.000 1.976 285 L HA -0.216 4.126 4.340 0.003 0.000 0.223 285 L C -0.497 176.251 176.870 -0.203 0.000 1.081 285 L CA 2.530 57.271 54.840 -0.165 0.000 0.784 285 L CB -1.962 39.986 42.059 -0.184 0.000 0.896 285 L HN 0.169 nan 8.230 nan 0.000 0.438 286 P HA -0.173 nan 4.420 nan 0.000 0.216 286 P C 1.405 178.529 177.300 -0.293 0.000 1.153 286 P CA 1.843 64.756 63.100 -0.312 0.000 0.858 286 P CB -0.324 31.149 31.700 -0.378 0.000 0.789 287 H N -1.226 117.790 119.070 -0.090 0.000 2.357 287 H HA -0.019 4.539 4.556 0.002 0.000 0.301 287 H C 1.961 177.269 175.328 -0.033 0.000 1.082 287 H CA 1.180 57.193 56.048 -0.058 0.000 1.342 287 H CB -0.867 28.851 29.762 -0.075 0.000 1.389 287 H HN -0.010 nan 8.280 nan 0.000 0.511 288 V N 1.491 121.432 119.914 0.045 0.000 2.453 288 V HA -0.188 3.933 4.120 0.003 0.000 0.247 288 V C 2.830 178.965 176.094 0.068 0.000 1.048 288 V CA 0.970 63.306 62.300 0.060 0.000 1.049 288 V CB -0.574 31.257 31.823 0.014 0.000 0.672 288 V HN 0.241 nan 8.190 nan 0.000 0.457 289 L N 0.213 121.404 121.223 -0.054 0.000 2.046 289 L HA -0.180 4.162 4.340 0.003 0.000 0.208 289 L C 2.784 179.633 176.870 -0.035 0.000 1.077 289 L CA 1.653 56.434 54.840 -0.099 0.000 0.747 289 L CB -0.866 41.029 42.059 -0.272 0.000 0.896 289 L HN 0.380 nan 8.230 nan 0.000 0.432 290 A N -0.551 122.256 122.820 -0.023 0.000 1.908 290 A HA -0.300 4.022 4.320 0.003 0.000 0.218 290 A C 2.191 179.812 177.584 0.061 0.000 1.181 290 A CA 1.775 53.817 52.037 0.008 0.000 0.627 290 A CB -0.911 18.097 19.000 0.013 0.000 0.818 290 A HN 0.488 nan 8.150 nan 0.000 0.445 291 Y N 1.302 121.591 120.300 -0.019 0.000 2.114 291 Y HA -0.205 4.346 4.550 0.002 0.000 0.284 291 Y C 2.055 177.936 175.900 -0.031 0.000 1.143 291 Y CA 2.220 60.315 58.100 -0.008 0.000 1.135 291 Y CB -0.278 38.190 38.460 0.012 0.000 0.980 291 Y HN 0.317 nan 8.280 nan 0.000 0.499 292 N N 0.540 119.218 118.700 -0.036 0.000 2.396 292 N HA -0.084 4.657 4.740 0.003 0.000 0.180 292 N C 1.866 177.303 175.510 -0.122 0.000 1.028 292 N CA 1.012 53.974 53.050 -0.147 0.000 0.893 292 N CB -0.614 37.855 38.487 -0.030 0.000 0.967 292 N HN 0.531 nan 8.380 nan 0.000 0.440 293 A N 0.802 123.579 122.820 -0.072 0.000 2.032 293 A HA -0.184 4.137 4.320 0.003 0.000 0.221 293 A C 2.241 179.783 177.584 -0.070 0.000 1.165 293 A CA 1.882 53.891 52.037 -0.047 0.000 0.645 293 A CB -0.774 18.209 19.000 -0.028 0.000 0.807 293 A HN 0.445 nan 8.150 nan 0.000 0.453 294 S N -1.368 114.258 115.700 -0.123 0.000 2.500 294 S HA 0.009 4.480 4.470 0.003 0.000 0.239 294 S C 1.228 175.761 174.600 -0.110 0.000 0.989 294 S CA 1.378 59.505 58.200 -0.122 0.000 0.951 294 S CB -0.115 62.979 63.200 -0.178 0.000 0.759 294 S HN 0.340 nan 8.310 nan 0.000 0.523 295 V N 0.194 120.041 119.914 -0.112 0.000 3.251 295 V HA 0.215 4.337 4.120 0.003 0.000 0.239 295 V C 1.240 177.303 176.094 -0.051 0.000 1.332 295 V CA 0.564 62.811 62.300 -0.087 0.000 1.224 295 V CB 0.975 32.729 31.823 -0.115 0.000 1.004 295 V HN 0.533 nan 8.190 nan 0.000 0.464 296 V N -1.756 118.136 119.914 -0.037 0.000 2.940 296 V HA 0.647 4.769 4.120 0.003 0.000 0.366 296 V C 1.705 177.821 176.094 0.037 0.000 1.353 296 V CA 0.422 62.723 62.300 0.002 0.000 1.232 296 V CB -0.172 31.660 31.823 0.016 0.000 1.278 296 V HN 0.207 nan 8.190 nan 0.000 0.546 297 A N 1.839 124.669 122.820 0.018 0.000 1.917 297 A HA -0.058 4.264 4.320 0.003 0.000 0.219 297 A C 2.295 179.913 177.584 0.057 0.000 1.182 297 A CA 2.473 54.529 52.037 0.032 0.000 0.633 297 A CB -1.175 17.831 19.000 0.011 0.000 0.819 297 A HN 0.880 nan 8.150 nan 0.000 0.448 298 G N -0.637 108.193 108.800 0.050 0.000 2.446 298 G HA2 -0.255 3.707 3.960 0.003 0.000 0.217 298 G HA3 -0.255 3.707 3.960 0.003 0.000 0.217 298 G C 1.761 176.729 174.900 0.114 0.000 1.168 298 G CA 0.962 46.100 45.100 0.063 0.000 0.771 298 G HN 0.608 nan 8.290 nan 0.000 0.551 299 R N -0.134 120.454 120.500 0.146 0.000 2.081 299 R HA 0.101 4.442 4.340 0.003 0.000 0.235 299 R C 2.642 179.139 176.300 0.328 0.000 1.131 299 R CA 0.801 57.084 56.100 0.305 0.000 0.960 299 R CB -0.522 29.907 30.300 0.215 0.000 0.856 299 R HN 0.322 nan 8.270 nan 0.000 0.436 300 L N 0.955 122.322 121.223 0.241 0.000 2.079 300 L HA -0.201 4.141 4.340 0.003 0.000 0.210 300 L C 2.652 179.625 176.870 0.172 0.000 1.081 300 L CA 1.396 56.390 54.840 0.256 0.000 0.752 300 L CB -0.425 41.750 42.059 0.194 0.000 0.896 300 L HN 0.200 nan 8.230 nan 0.000 0.433 301 K N 0.049 120.518 120.400 0.116 0.000 2.097 301 K HA -0.184 4.138 4.320 0.003 0.000 0.205 301 K C 1.625 178.246 176.600 0.035 0.000 1.050 301 K CA 1.401 57.730 56.287 0.070 0.000 0.938 301 K CB 0.050 32.583 32.500 0.054 0.000 0.718 301 K HN 0.277 nan 8.250 nan 0.000 0.442 302 D N 0.326 120.751 120.400 0.042 0.000 2.149 302 D HA -0.151 4.491 4.640 0.003 0.000 0.198 302 D C 1.916 178.106 176.300 -0.182 0.000 0.990 302 D CA 1.093 55.071 54.000 -0.036 0.000 0.839 302 D CB -0.081 40.739 40.800 0.033 0.000 0.948 302 D HN 0.061 nan 8.370 nan 0.000 0.460 303 V N 1.073 120.844 119.914 -0.238 0.000 2.307 303 V HA -0.130 3.991 4.120 0.003 0.000 0.245 303 V C 2.625 178.606 176.094 -0.188 0.000 1.045 303 V CA 1.941 64.020 62.300 -0.368 0.000 1.024 303 V CB -1.010 30.498 31.823 -0.526 0.000 0.651 303 V HN 0.217 nan 8.190 nan 0.000 0.449 304 G N -0.046 108.731 108.800 -0.037 0.000 2.440 304 G HA2 -0.219 3.743 3.960 0.003 0.000 0.218 304 G HA3 -0.219 3.743 3.960 0.003 0.000 0.218 304 G C 1.681 176.566 174.900 -0.025 0.000 1.154 304 G CA 1.306 46.413 45.100 0.011 0.000 0.767 304 G HN 0.371 nan 8.290 nan 0.000 0.552 305 V N 1.558 121.449 119.914 -0.038 0.000 2.295 305 V HA -0.153 3.968 4.120 0.003 0.000 0.246 305 V C 3.344 179.403 176.094 -0.058 0.000 1.049 305 V CA 2.087 64.365 62.300 -0.038 0.000 1.024 305 V CB -0.914 30.890 31.823 -0.032 0.000 0.648 305 V HN 0.482 nan 8.190 nan 0.000 0.447 306 A N -0.717 122.043 122.820 -0.100 0.000 1.972 306 A HA -0.213 4.108 4.320 0.003 0.000 0.219 306 A C 2.152 179.683 177.584 -0.089 0.000 1.169 306 A CA 2.026 53.996 52.037 -0.112 0.000 0.635 306 A CB -0.532 18.358 19.000 -0.183 0.000 0.810 306 A HN 0.531 nan 8.150 nan 0.000 0.446 307 M N -1.332 118.217 119.600 -0.086 0.000 2.686 307 M HA 0.093 4.575 4.480 0.003 0.000 0.246 307 M C 1.369 177.654 176.300 -0.025 0.000 1.096 307 M CA 0.899 56.168 55.300 -0.051 0.000 1.076 307 M CB -0.004 32.579 32.600 -0.029 0.000 1.504 307 M HN 0.670 nan 8.290 nan 0.000 0.524 308 G N 0.683 109.467 108.800 -0.026 0.000 2.141 308 G HA2 -0.195 3.767 3.960 0.003 0.000 0.231 308 G HA3 -0.195 3.767 3.960 0.003 0.000 0.231 308 G C -0.305 174.591 174.900 -0.007 0.000 0.984 308 G CA -0.573 44.518 45.100 -0.015 0.000 0.660 308 G HN 0.251 nan 8.290 nan 0.000 0.525 309 L N 1.286 122.506 121.223 -0.004 0.000 2.367 309 L HA 0.459 4.801 4.340 0.003 0.000 0.275 309 L C 0.604 177.474 176.870 0.000 0.000 1.129 309 L CA -0.293 54.548 54.840 0.003 0.000 0.839 309 L CB 1.288 43.353 42.059 0.011 0.000 1.133 309 L HN 0.228 nan 8.230 nan 0.000 0.453 310 D N 3.961 124.362 120.400 0.001 0.000 2.551 310 D HA 0.152 4.793 4.640 0.003 0.000 0.223 310 D C 0.749 177.051 176.300 0.003 0.000 1.144 310 D CA 0.236 54.236 54.000 0.001 0.000 1.025 310 D CB -0.057 40.744 40.800 0.001 0.000 1.085 310 D HN 0.470 nan 8.370 nan 0.000 0.506 311 I N -1.317 119.256 120.570 0.004 0.000 4.102 311 I HA 0.409 4.580 4.170 0.003 0.000 0.325 311 I C 1.519 177.641 176.117 0.008 0.000 1.471 311 I CA -0.582 60.723 61.300 0.007 0.000 1.133 311 I CB 0.423 38.431 38.000 0.012 0.000 1.184 311 I HN 0.114 nan 8.210 nan 0.000 0.451 312 A N 2.162 124.985 122.820 0.005 0.000 2.024 312 A HA -0.163 4.158 4.320 0.003 0.000 0.220 312 A C 1.905 179.493 177.584 0.007 0.000 1.164 312 A CA 1.994 54.034 52.037 0.005 0.000 0.643 312 A CB -0.584 18.417 19.000 0.002 0.000 0.806 312 A HN 0.587 nan 8.150 nan 0.000 0.451 313 N N -0.373 118.330 118.700 0.006 0.000 2.395 313 N HA 0.118 4.860 4.740 0.003 0.000 0.175 313 N C 0.642 176.156 175.510 0.007 0.000 1.029 313 N CA 0.108 53.161 53.050 0.006 0.000 0.897 313 N CB -0.299 38.190 38.487 0.004 0.000 0.991 313 N HN 0.435 nan 8.380 nan 0.000 0.441 314 L N 0.818 122.045 121.223 0.008 0.000 2.483 314 L HA 0.072 4.413 4.340 0.003 0.000 0.277 314 L C 1.456 178.332 176.870 0.010 0.000 1.248 314 L CA -0.202 54.643 54.840 0.008 0.000 0.825 314 L CB -0.072 41.993 42.059 0.009 0.000 1.096 314 L HN 0.083 nan 8.230 nan 0.000 0.512 315 G N -0.225 108.580 108.800 0.009 0.000 2.599 315 G HA2 0.066 4.028 3.960 0.003 0.000 0.264 315 G HA3 0.066 4.028 3.960 0.003 0.000 0.264 315 G C 0.373 175.281 174.900 0.013 0.000 1.200 315 G CA -0.422 44.684 45.100 0.010 0.000 0.896 315 G HN 0.751 nan 8.290 nan 0.000 0.536 316 D N -0.238 120.171 120.400 0.015 0.000 2.116 316 D HA -0.146 4.495 4.640 0.003 0.000 0.193 316 D C 2.112 178.422 176.300 0.018 0.000 0.998 316 D CA 1.236 55.248 54.000 0.021 0.000 0.836 316 D CB -0.003 40.809 40.800 0.020 0.000 0.951 316 D HN 0.575 nan 8.370 nan 0.000 0.449 317 K N 0.772 121.178 120.400 0.010 0.000 2.032 317 K HA -0.182 4.139 4.320 0.003 0.000 0.209 317 K C 1.940 178.545 176.600 0.007 0.000 1.048 317 K CA 1.364 57.654 56.287 0.006 0.000 0.927 317 K CB 0.086 32.587 32.500 0.001 0.000 0.712 317 K HN 0.135 nan 8.250 nan 0.000 0.441 318 E N -0.814 119.391 120.200 0.008 0.000 2.072 318 E HA -0.115 4.237 4.350 0.003 0.000 0.191 318 E C 2.040 178.647 176.600 0.013 0.000 0.985 318 E CA 0.966 57.371 56.400 0.008 0.000 0.801 318 E CB -0.141 29.563 29.700 0.007 0.000 0.750 318 E HN 0.538 nan 8.360 nan 0.000 0.452 319 G N 1.412 110.223 108.800 0.018 0.000 2.421 319 G HA2 -0.270 3.692 3.960 0.003 0.000 0.216 319 G HA3 -0.270 3.692 3.960 0.003 0.000 0.216 319 G C 1.722 176.643 174.900 0.034 0.000 1.171 319 G CA 0.947 46.062 45.100 0.025 0.000 0.775 319 G HN 0.342 nan 8.290 nan 0.000 0.543 320 A N 0.768 123.609 122.820 0.035 0.000 1.883 320 A HA -0.061 4.261 4.320 0.003 0.000 0.217 320 A C 2.257 179.852 177.584 0.018 0.000 1.186 320 A CA 2.067 54.128 52.037 0.040 0.000 0.624 320 A CB -0.347 18.672 19.000 0.031 0.000 0.822 320 A HN 0.295 nan 8.150 nan 0.000 0.444 321 E N -0.019 120.185 120.200 0.007 0.000 2.110 321 E HA -0.115 4.237 4.350 0.003 0.000 0.193 321 E C 2.324 178.922 176.600 -0.004 0.000 0.988 321 E CA 1.235 57.632 56.400 -0.005 0.000 0.804 321 E CB -0.705 28.992 29.700 -0.005 0.000 0.745 321 E HN 0.589 nan 8.360 nan 0.000 0.458 322 A N 0.896 123.720 122.820 0.007 0.000 1.877 322 A HA -0.152 4.170 4.320 0.003 0.000 0.216 322 A C 2.473 180.068 177.584 0.018 0.000 1.186 322 A CA 2.106 54.149 52.037 0.010 0.000 0.620 322 A CB -0.967 18.042 19.000 0.014 0.000 0.822 322 A HN 0.256 nan 8.150 nan 0.000 0.443 323 T N 0.592 115.169 114.554 0.038 0.000 2.684 323 T HA -0.141 4.211 4.350 0.003 0.000 0.267 323 T C 1.787 176.509 174.700 0.037 0.000 1.036 323 T CA 1.652 63.799 62.100 0.078 0.000 1.148 323 T CB -0.479 68.476 68.868 0.146 0.000 0.863 323 T HN 0.430 nan 8.240 nan 0.000 0.436 324 I N 0.943 121.500 120.570 -0.021 0.000 2.286 324 I HA -0.200 3.972 4.170 0.003 0.000 0.248 324 I C 2.813 178.883 176.117 -0.078 0.000 1.115 324 I CA 1.170 62.413 61.300 -0.096 0.000 1.392 324 I CB -0.376 37.559 38.000 -0.108 0.000 1.065 324 I HN 0.196 nan 8.210 nan 0.000 0.418 325 Q N 1.394 121.168 119.800 -0.044 0.000 2.079 325 Q HA -0.139 4.203 4.340 0.003 0.000 0.200 325 Q C 2.189 178.174 176.000 -0.025 0.000 0.974 325 Q CA 2.168 57.949 55.803 -0.038 0.000 0.840 325 Q CB -0.336 28.389 28.738 -0.022 0.000 0.898 325 Q HN 0.479 nan 8.270 nan 0.000 0.430 326 A N -0.574 122.244 122.820 -0.004 0.000 1.933 326 A HA -0.133 4.189 4.320 0.003 0.000 0.218 326 A C 2.279 179.870 177.584 0.012 0.000 1.175 326 A CA 1.647 53.692 52.037 0.013 0.000 0.628 326 A CB -0.826 18.196 19.000 0.037 0.000 0.814 326 A HN 0.272 nan 8.150 nan 0.000 0.444 327 V N 0.050 119.964 119.914 0.000 0.000 2.295 327 V HA -0.276 3.846 4.120 0.003 0.000 0.246 327 V C 2.659 178.725 176.094 -0.047 0.000 1.049 327 V CA 2.238 64.527 62.300 -0.018 0.000 1.024 327 V CB -0.795 30.963 31.823 -0.107 0.000 0.648 327 V HN 0.542 nan 8.190 nan 0.000 0.447 328 R N 0.021 120.479 120.500 -0.070 0.000 2.083 328 R HA -0.169 4.173 4.340 0.003 0.000 0.237 328 R C 2.103 178.379 176.300 -0.040 0.000 1.137 328 R CA 1.862 57.920 56.100 -0.071 0.000 0.951 328 R CB -0.615 29.636 30.300 -0.081 0.000 0.851 328 R HN 0.546 nan 8.270 nan 0.000 0.434 329 D N 1.003 121.387 120.400 -0.027 0.000 2.104 329 D HA -0.168 4.474 4.640 0.003 0.000 0.194 329 D C 1.938 178.232 176.300 -0.009 0.000 0.994 329 D CA 0.892 54.883 54.000 -0.015 0.000 0.830 329 D CB -0.366 40.429 40.800 -0.008 0.000 0.959 329 D HN 0.041 nan 8.370 nan 0.000 0.452 330 L N 1.329 122.550 121.223 -0.004 0.000 1.990 330 L HA -0.165 4.177 4.340 0.003 0.000 0.213 330 L C 2.222 179.089 176.870 -0.004 0.000 1.072 330 L CA 2.130 56.972 54.840 0.003 0.000 0.755 330 L CB -1.035 41.034 42.059 0.017 0.000 0.889 330 L HN 0.001 nan 8.230 nan 0.000 0.432 331 A N -0.485 122.326 122.820 -0.015 0.000 1.892 331 A HA -0.186 4.135 4.320 0.003 0.000 0.218 331 A C 2.467 180.039 177.584 -0.020 0.000 1.188 331 A CA 2.382 54.406 52.037 -0.023 0.000 0.631 331 A CB -1.330 17.646 19.000 -0.039 0.000 0.822 331 A HN 0.650 nan 8.150 nan 0.000 0.447 332 A N 0.300 123.109 122.820 -0.019 0.000 1.877 332 A HA -0.118 4.204 4.320 0.003 0.000 0.216 332 A C 2.493 180.071 177.584 -0.010 0.000 1.186 332 A CA 2.502 54.530 52.037 -0.015 0.000 0.620 332 A CB -1.162 17.830 19.000 -0.014 0.000 0.822 332 A HN 1.184 nan 8.150 nan 0.000 0.443 333 S N 0.338 116.034 115.700 -0.007 0.000 2.465 333 S HA -0.109 4.362 4.470 0.003 0.000 0.241 333 S C 1.399 175.997 174.600 -0.003 0.000 1.000 333 S CA 1.345 59.543 58.200 -0.003 0.000 0.964 333 S CB -0.800 62.400 63.200 -0.000 0.000 0.763 333 S HN 0.905 nan 8.310 nan 0.000 0.512 334 I N -3.724 116.843 120.570 -0.005 0.000 4.025 334 I HA 0.611 4.782 4.170 0.003 0.000 0.336 334 I C 1.226 177.337 176.117 -0.009 0.000 1.390 334 I CA -0.065 61.232 61.300 -0.005 0.000 1.099 334 I CB -0.135 37.864 38.000 -0.002 0.000 1.049 334 I HN 0.296 nan 8.210 nan 0.000 0.394 335 G N 2.215 111.008 108.800 -0.012 0.000 2.132 335 G HA2 -0.181 3.780 3.960 0.003 0.000 0.234 335 G HA3 -0.181 3.780 3.960 0.003 0.000 0.234 335 G C 0.066 174.954 174.900 -0.020 0.000 0.989 335 G CA -0.245 44.846 45.100 -0.015 0.000 0.676 335 G HN 0.312 nan 8.290 nan 0.000 0.522 336 I N 1.335 121.891 120.570 -0.024 0.000 2.618 336 I HA 0.162 4.334 4.170 0.003 0.000 0.284 336 I C -1.232 174.866 176.117 -0.032 0.000 1.146 336 I CA -2.162 59.119 61.300 -0.031 0.000 1.425 336 I CB -0.061 37.917 38.000 -0.037 0.000 1.383 336 I HN -0.071 nan 8.210 nan 0.000 0.562 337 P HA -0.013 nan 4.420 nan 0.000 0.263 337 P C 0.474 177.755 177.300 -0.032 0.000 1.175 337 P CA 0.132 63.209 63.100 -0.038 0.000 0.761 337 P CB 0.649 32.319 31.700 -0.050 0.000 0.794 338 A N 3.329 126.135 122.820 -0.023 0.000 1.969 338 A HA -0.104 4.218 4.320 0.003 0.000 0.218 338 A C 0.813 178.397 177.584 0.001 0.000 1.169 338 A CA 1.808 53.840 52.037 -0.009 0.000 0.635 338 A CB -0.821 18.179 19.000 -0.001 0.000 0.810 338 A HN 0.814 nan 8.150 nan 0.000 0.445 339 N N -3.808 114.875 118.700 -0.027 0.000 3.277 339 N HA 0.379 5.121 4.740 0.003 0.000 0.278 339 N C -0.050 175.376 175.510 -0.140 0.000 1.544 339 N CA -0.645 52.372 53.050 -0.055 0.000 0.869 339 N CB 0.164 38.635 38.487 -0.027 0.000 1.584 339 N HN -0.122 nan 8.380 nan 0.000 0.564 340 L N -0.530 120.529 121.223 -0.274 0.000 2.291 340 L HA 0.011 4.353 4.340 0.003 0.000 0.214 340 L C 1.476 178.105 176.870 -0.402 0.000 1.120 340 L CA 1.104 55.685 54.840 -0.432 0.000 0.799 340 L CB -0.675 40.905 42.059 -0.798 0.000 0.925 340 L HN 0.689 nan 8.230 nan 0.000 0.446 341 T N -0.197 114.206 114.554 -0.251 0.000 2.652 341 T HA -0.200 4.151 4.350 0.003 0.000 0.267 341 T C 1.680 176.331 174.700 -0.082 0.000 1.039 341 T CA 1.548 63.617 62.100 -0.051 0.000 1.153 341 T CB -0.178 68.736 68.868 0.076 0.000 0.863 341 T HN 0.432 nan 8.240 nan 0.000 0.428 342 E N 0.937 121.091 120.200 -0.077 0.000 2.153 342 E HA -0.045 4.307 4.350 0.003 0.000 0.194 342 E C 2.116 178.658 176.600 -0.097 0.000 0.988 342 E CA 0.716 57.075 56.400 -0.070 0.000 0.811 342 E CB -0.320 29.348 29.700 -0.053 0.000 0.746 342 E HN 0.435 nan 8.360 nan 0.000 0.466 343 L N -0.287 120.855 121.223 -0.134 0.000 2.465 343 L HA -0.007 4.335 4.340 0.003 0.000 0.224 343 L C 1.408 178.157 176.870 -0.202 0.000 1.145 343 L CA 0.716 55.468 54.840 -0.146 0.000 0.834 343 L CB -0.192 41.777 42.059 -0.149 0.000 0.944 343 L HN 0.363 nan 8.230 nan 0.000 0.451 344 G N -0.300 108.359 108.800 -0.235 0.000 2.131 344 G HA2 -0.175 3.786 3.960 0.003 0.000 0.201 344 G HA3 -0.175 3.786 3.960 0.003 0.000 0.201 344 G C 0.227 174.780 174.900 -0.578 0.000 1.000 344 G CA -0.112 44.804 45.100 -0.306 0.000 0.680 344 G HN 0.461 nan 8.290 nan 0.000 0.514 345 A N 0.051 122.560 122.820 -0.517 0.000 2.340 345 A HA 0.724 5.046 4.320 0.003 0.000 0.268 345 A C 0.328 177.892 177.584 -0.034 0.000 1.100 345 A CA -0.057 51.654 52.037 -0.542 0.000 0.803 345 A CB 0.677 19.449 19.000 -0.380 0.000 1.043 345 A HN 0.239 nan 8.150 nan 0.000 0.488 346 K N 1.820 122.334 120.400 0.190 0.000 2.270 346 K HA 0.321 4.643 4.320 0.003 0.000 0.255 346 K C 0.176 176.945 176.600 0.282 0.000 0.936 346 K CA -0.707 55.735 56.287 0.257 0.000 0.809 346 K CB 1.823 34.430 32.500 0.178 0.000 1.131 346 K HN 0.714 nan 8.250 nan 0.000 0.427 347 K N 1.312 121.712 120.400 0.000 0.000 2.209 347 K HA -0.157 4.165 4.320 0.003 0.000 0.204 347 K C 0.992 177.522 176.600 -0.117 0.000 1.048 347 K CA 1.440 57.564 56.287 -0.272 0.000 0.940 347 K CB 0.190 32.356 32.500 -0.557 0.000 0.729 347 K HN 0.459 nan 8.250 nan 0.000 0.451 348 E N 1.181 121.347 120.200 -0.056 0.000 2.160 348 E HA -0.182 4.170 4.350 0.003 0.000 0.195 348 E C 1.213 177.774 176.600 -0.064 0.000 0.991 348 E CA 1.347 57.721 56.400 -0.045 0.000 0.810 348 E CB -0.101 29.596 29.700 -0.004 0.000 0.742 348 E HN 0.267 nan 8.360 nan 0.000 0.466 349 D N -0.392 119.966 120.400 -0.070 0.000 2.355 349 D HA -0.018 4.624 4.640 0.003 0.000 0.218 349 D C 1.657 177.771 176.300 -0.311 0.000 1.004 349 D CA 0.163 54.026 54.000 -0.228 0.000 0.880 349 D CB 0.107 40.699 40.800 -0.347 0.000 0.911 349 D HN 0.035 nan 8.370 nan 0.000 0.528 350 V N 1.763 121.550 119.914 -0.211 0.000 2.282 350 V HA -0.214 3.908 4.120 0.003 0.000 0.249 350 V C -0.530 175.440 176.094 -0.207 0.000 1.057 350 V CA 1.831 63.975 62.300 -0.260 0.000 1.032 350 V CB -1.382 30.384 31.823 -0.095 0.000 0.645 350 V HN 0.170 nan 8.190 nan 0.000 0.447 351 P HA -0.169 nan 4.420 nan 0.000 0.216 351 P C 1.952 179.207 177.300 -0.076 0.000 1.150 351 P CA 1.454 64.510 63.100 -0.074 0.000 0.837 351 P CB 0.002 31.668 31.700 -0.055 0.000 0.786 352 L N -1.374 119.763 121.223 -0.144 0.000 2.044 352 L HA -0.091 4.250 4.340 0.003 0.000 0.205 352 L C 2.162 178.934 176.870 -0.163 0.000 1.075 352 L CA 1.340 56.103 54.840 -0.129 0.000 0.747 352 L CB -0.675 41.226 42.059 -0.262 0.000 0.903 352 L HN -0.122 nan 8.230 nan 0.000 0.435 353 L N 0.047 121.038 121.223 -0.387 0.000 2.042 353 L HA -0.212 4.130 4.340 0.003 0.000 0.210 353 L C 2.848 179.652 176.870 -0.109 0.000 1.076 353 L CA 1.248 55.826 54.840 -0.437 0.000 0.749 353 L CB -0.897 40.614 42.059 -0.913 0.000 0.893 353 L HN 0.373 nan 8.230 nan 0.000 0.432 354 A N -0.096 122.699 122.820 -0.042 0.000 1.898 354 A HA -0.277 4.044 4.320 0.003 0.000 0.216 354 A C 1.961 179.596 177.584 0.084 0.000 1.181 354 A CA 2.008 54.149 52.037 0.174 0.000 0.620 354 A CB -0.645 18.440 19.000 0.142 0.000 0.819 354 A HN 0.459 nan 8.150 nan 0.000 0.442 355 D N -1.259 119.185 120.400 0.073 0.000 2.104 355 D HA -0.195 4.447 4.640 0.003 0.000 0.194 355 D C 1.626 177.934 176.300 0.014 0.000 0.994 355 D CA 1.710 55.736 54.000 0.044 0.000 0.830 355 D CB -0.159 40.673 40.800 0.055 0.000 0.959 355 D HN 0.604 nan 8.370 nan 0.000 0.452 356 H N -0.688 118.368 119.070 -0.024 0.000 2.470 356 H HA 0.313 4.870 4.556 0.003 0.000 0.289 356 H C 1.934 177.269 175.328 0.012 0.000 1.033 356 H CA 0.981 57.027 56.048 -0.002 0.000 1.331 356 H CB -0.338 29.424 29.762 -0.000 0.000 1.414 356 H HN 0.217 nan 8.280 nan 0.000 0.545 357 A N 0.780 123.679 122.820 0.132 0.000 1.908 357 A HA -0.136 4.186 4.320 0.003 0.000 0.218 357 A C 2.212 179.766 177.584 -0.050 0.000 1.181 357 A CA 1.320 53.389 52.037 0.052 0.000 0.627 357 A CB -0.845 18.187 19.000 0.052 0.000 0.818 357 A HN 0.378 nan 8.150 nan 0.000 0.445 358 L N -1.147 120.032 121.223 -0.073 0.000 2.362 358 L HA -0.120 4.222 4.340 0.003 0.000 0.219 358 L C 2.096 178.953 176.870 -0.023 0.000 1.134 358 L CA 1.177 55.968 54.840 -0.083 0.000 0.807 358 L CB -0.189 41.831 42.059 -0.065 0.000 0.927 358 L HN 0.371 nan 8.230 nan 0.000 0.447 359 K N -1.040 119.349 120.400 -0.018 0.000 2.393 359 K HA 0.010 4.332 4.320 0.003 0.000 0.193 359 K C 0.487 177.104 176.600 0.028 0.000 1.026 359 K CA -0.168 56.111 56.287 -0.013 0.000 1.064 359 K CB 0.141 32.599 32.500 -0.071 0.000 0.833 359 K HN 0.181 nan 8.250 nan 0.000 0.521 360 D N 0.488 120.921 120.400 0.054 0.000 2.414 360 D HA 0.009 4.651 4.640 0.003 0.000 0.242 360 D C 0.868 177.217 176.300 0.082 0.000 1.129 360 D CA 0.021 54.077 54.000 0.094 0.000 0.885 360 D CB 1.394 42.273 40.800 0.132 0.000 1.198 360 D HN 0.129 nan 8.370 nan 0.000 0.437 361 A N 3.497 126.365 122.820 0.080 0.000 1.978 361 A HA -0.193 4.129 4.320 0.003 0.000 0.220 361 A C 2.421 180.042 177.584 0.060 0.000 1.170 361 A CA 1.126 53.197 52.037 0.057 0.000 0.636 361 A CB -0.612 18.407 19.000 0.031 0.000 0.810 361 A HN 0.798 nan 8.150 nan 0.000 0.448 362 C N -1.046 118.297 119.300 0.072 0.000 2.422 362 C HA 0.062 4.524 4.460 0.003 0.000 0.279 362 C C 3.246 178.311 174.990 0.124 0.000 1.305 362 C CA 0.531 59.590 59.018 0.069 0.000 1.757 362 C CB -1.417 26.358 27.740 0.058 0.000 1.962 362 C HN 0.723 nan 8.230 nan 0.000 0.499 363 A N 0.482 123.390 122.820 0.147 0.000 1.986 363 A HA -0.205 4.117 4.320 0.003 0.000 0.220 363 A C 2.016 179.751 177.584 0.251 0.000 1.171 363 A CA 1.768 53.957 52.037 0.254 0.000 0.640 363 A CB -0.632 18.453 19.000 0.141 0.000 0.811 363 A HN 0.518 nan 8.150 nan 0.000 0.451 364 L N 0.571 121.884 121.223 0.150 0.000 2.079 364 L HA -0.135 4.207 4.340 0.003 0.000 0.210 364 L C 2.395 179.322 176.870 0.094 0.000 1.081 364 L CA 2.802 57.711 54.840 0.116 0.000 0.752 364 L CB -0.815 41.296 42.059 0.086 0.000 0.896 364 L HN 0.550 nan 8.230 nan 0.000 0.433 365 T N -3.509 111.100 114.554 0.091 0.000 3.107 365 T HA 0.086 4.438 4.350 0.003 0.000 0.249 365 T C 0.864 175.585 174.700 0.035 0.000 1.096 365 T CA -0.186 61.952 62.100 0.064 0.000 1.012 365 T CB -0.939 67.974 68.868 0.076 0.000 0.977 365 T HN 0.300 nan 8.240 nan 0.000 0.527 366 N N 3.407 122.120 118.700 0.021 0.000 2.412 366 N HA 0.090 4.832 4.740 0.003 0.000 0.254 366 N C -1.062 174.372 175.510 -0.127 0.000 1.232 366 N CA -1.502 51.486 53.050 -0.104 0.000 0.880 366 N CB 0.953 39.191 38.487 -0.415 0.000 1.076 366 N HN 0.008 nan 8.380 nan 0.000 0.458 367 P HA -0.172 nan 4.420 nan 0.000 0.223 367 P C -0.358 176.865 177.300 -0.129 0.000 1.144 367 P CA 1.184 64.229 63.100 -0.093 0.000 0.783 367 P CB 0.257 31.916 31.700 -0.070 0.000 0.771 368 R N 0.193 120.569 120.500 -0.206 0.000 2.513 368 R HA 0.249 4.591 4.340 0.003 0.000 0.301 368 R C -0.595 175.599 176.300 -0.176 0.000 0.968 368 R CA -0.561 55.420 56.100 -0.198 0.000 0.872 368 R CB 1.123 31.235 30.300 -0.313 0.000 1.177 368 R HN -0.191 nan 8.270 nan 0.000 0.444 369 Q N 2.475 122.256 119.800 -0.031 0.000 2.360 369 Q HA 0.325 4.667 4.340 0.003 0.000 0.254 369 Q C -0.199 175.916 176.000 0.191 0.000 0.975 369 Q CA -0.248 55.614 55.803 0.098 0.000 0.912 369 Q CB 1.954 30.742 28.738 0.083 0.000 1.212 369 Q HN 0.883 nan 8.270 nan 0.000 0.452 370 G N 2.014 111.036 108.800 0.370 0.000 2.795 370 G HA2 0.593 4.554 3.960 0.003 0.000 0.267 370 G HA3 0.593 4.554 3.960 0.003 0.000 0.267 370 G C -0.718 174.314 174.900 0.221 0.000 1.362 370 G CA -0.543 44.760 45.100 0.338 0.000 1.048 370 G HN 0.595 nan 8.290 nan 0.000 0.547 371 D N -2.938 117.554 120.400 0.153 0.000 2.585 371 D HA 0.292 4.934 4.640 0.003 0.000 0.254 371 D C 1.053 177.381 176.300 0.047 0.000 1.067 371 D CA -0.744 53.308 54.000 0.086 0.000 1.090 371 D CB 0.925 41.768 40.800 0.071 0.000 1.408 371 D HN 0.153 nan 8.370 nan 0.000 0.554 372 Q N -0.056 119.761 119.800 0.028 0.000 2.133 372 Q HA -0.226 4.116 4.340 0.003 0.000 0.208 372 Q C 1.489 177.502 176.000 0.022 0.000 0.991 372 Q CA 1.872 57.684 55.803 0.015 0.000 0.867 372 Q CB -0.132 28.613 28.738 0.012 0.000 0.911 372 Q HN 0.540 nan 8.270 nan 0.000 0.417 373 K N 0.026 120.444 120.400 0.030 0.000 2.025 373 K HA -0.123 4.198 4.320 0.003 0.000 0.207 373 K C 2.088 178.710 176.600 0.036 0.000 1.049 373 K CA 1.270 57.576 56.287 0.032 0.000 0.933 373 K CB -0.104 32.417 32.500 0.034 0.000 0.714 373 K HN 0.301 nan 8.250 nan 0.000 0.438 374 E N 0.782 121.012 120.200 0.050 0.000 2.058 374 E HA -0.168 4.183 4.350 0.003 0.000 0.194 374 E C 2.100 178.673 176.600 -0.045 0.000 0.997 374 E CA 1.315 57.745 56.400 0.051 0.000 0.801 374 E CB -0.176 29.610 29.700 0.144 0.000 0.746 374 E HN 0.027 nan 8.360 nan 0.000 0.450 375 V N 1.863 121.733 119.914 -0.074 0.000 2.469 375 V HA -0.244 3.877 4.120 0.003 0.000 0.251 375 V C 2.000 178.095 176.094 0.002 0.000 1.064 375 V CA 1.808 64.014 62.300 -0.157 0.000 1.066 375 V CB -0.529 31.184 31.823 -0.184 0.000 0.667 375 V HN 0.249 nan 8.190 nan 0.000 0.461 376 E N -0.187 120.057 120.200 0.073 0.000 2.150 376 E HA -0.201 4.151 4.350 0.003 0.000 0.193 376 E C 2.200 178.869 176.600 0.116 0.000 0.985 376 E CA 1.166 57.651 56.400 0.141 0.000 0.814 376 E CB -0.079 29.661 29.700 0.066 0.000 0.752 376 E HN 0.716 nan 8.360 nan 0.000 0.466 377 E N 0.946 121.173 120.200 0.047 0.000 2.047 377 E HA -0.147 4.204 4.350 0.003 0.000 0.191 377 E C 2.276 178.885 176.600 0.016 0.000 0.987 377 E CA 0.637 57.057 56.400 0.034 0.000 0.799 377 E CB -0.095 29.623 29.700 0.030 0.000 0.752 377 E HN 0.212 nan 8.360 nan 0.000 0.449 378 L N 0.191 121.372 121.223 -0.069 0.000 2.013 378 L HA -0.224 4.117 4.340 0.003 0.000 0.212 378 L C 2.459 179.251 176.870 -0.130 0.000 1.073 378 L CA 1.217 55.962 54.840 -0.159 0.000 0.753 378 L CB -0.406 41.440 42.059 -0.355 0.000 0.890 378 L HN 0.105 nan 8.230 nan 0.000 0.432 379 F N 0.005 119.917 119.950 -0.063 0.000 2.095 379 F HA -0.250 4.279 4.527 0.003 0.000 0.298 379 F C 2.368 178.252 175.800 0.140 0.000 1.104 379 F CA 1.454 59.449 58.000 -0.008 0.000 1.232 379 F CB -0.621 38.404 39.000 0.041 0.000 0.987 379 F HN -0.065 nan 8.300 nan 0.000 0.475 380 L N -0.442 120.996 121.223 0.359 0.000 2.083 380 L HA -0.232 4.110 4.340 0.003 0.000 0.209 380 L C 2.547 179.543 176.870 0.210 0.000 1.083 380 L CA 1.583 56.601 54.840 0.297 0.000 0.752 380 L CB -0.967 41.128 42.059 0.061 0.000 0.899 380 L HN 0.233 nan 8.230 nan 0.000 0.433 381 S N -0.158 115.570 115.700 0.046 0.000 2.500 381 S HA -0.073 4.398 4.470 0.003 0.000 0.239 381 S C 1.752 176.160 174.600 -0.320 0.000 0.989 381 S CA 0.734 58.895 58.200 -0.065 0.000 0.951 381 S CB -0.211 62.961 63.200 -0.048 0.000 0.759 381 S HN 0.345 nan 8.310 nan 0.000 0.523 382 A N -0.287 122.321 122.820 -0.353 0.000 2.308 382 A HA 0.528 4.850 4.320 0.003 0.000 0.217 382 A C 0.363 177.818 177.584 -0.214 0.000 1.216 382 A CA -0.531 51.171 52.037 -0.558 0.000 0.864 382 A CB -0.347 18.367 19.000 -0.477 0.000 0.902 382 A HN 0.433 nan 8.150 nan 0.000 0.499 383 F N 0.000 119.880 119.950 -0.117 0.000 2.286 383 F HA 0.000 4.529 4.527 0.003 0.000 0.279 383 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 383 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 383 F HN 0.000 nan 8.300 nan 0.000 0.574