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 3owo_1_C 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 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 S N 1.279 116.982 115.700 0.005 0.000 2.558 3 S HA 0.479 4.949 4.470 -0.000 0.000 0.287 3 S C 0.505 175.109 174.600 0.007 0.000 1.321 3 S CA 1.024 59.226 58.200 0.003 0.000 1.048 3 S CB 0.207 63.409 63.200 0.004 0.000 0.844 3 S HN 1.815 nan 8.310 nan 0.000 0.512 4 S N 2.578 118.279 115.700 0.001 0.000 2.638 4 S HA 0.785 5.255 4.470 -0.000 0.000 0.274 4 S C -1.206 173.378 174.600 -0.027 0.000 1.157 4 S CA -0.836 57.367 58.200 0.005 0.000 0.826 4 S CB 1.811 65.024 63.200 0.021 0.000 1.139 4 S HN 0.643 nan 8.310 nan 0.000 0.474 5 T N 1.761 116.284 114.554 -0.052 0.000 2.921 5 T HA 0.536 4.886 4.350 -0.000 0.000 0.297 5 T C -1.800 172.755 174.700 -0.242 0.000 1.013 5 T CA -0.300 61.672 62.100 -0.213 0.000 0.990 5 T CB 0.968 69.609 68.868 -0.379 0.000 1.023 5 T HN 0.573 nan 8.240 nan 0.000 0.447 6 F N 3.829 123.540 119.950 -0.397 0.000 2.388 6 F HA 0.625 5.152 4.527 0.000 0.000 0.358 6 F C -1.332 174.225 175.800 -0.405 0.000 1.122 6 F CA -0.906 56.921 58.000 -0.288 0.000 1.056 6 F CB 0.582 39.486 39.000 -0.159 0.000 1.155 6 F HN 0.520 nan 8.300 nan 0.000 0.461 7 Y N 7.109 127.068 120.300 -0.568 0.000 2.387 7 Y HA 0.734 5.285 4.550 0.000 0.000 0.336 7 Y C -0.041 175.511 175.900 -0.580 0.000 1.067 7 Y CA -0.902 56.920 58.100 -0.464 0.000 1.114 7 Y CB 1.627 39.815 38.460 -0.453 0.000 1.208 7 Y HN 0.590 nan 8.280 nan 0.000 0.458 8 I N 2.981 123.436 120.570 -0.193 0.000 2.768 8 I HA 0.345 4.515 4.170 -0.000 0.000 0.298 8 I C -3.021 173.029 176.117 -0.113 0.000 1.672 8 I CA -2.142 59.064 61.300 -0.156 0.000 0.962 8 I CB 2.337 40.339 38.000 0.003 0.000 1.409 8 I HN 0.352 nan 8.210 nan 0.000 0.549 9 P HA 0.294 nan 4.420 nan 0.000 0.274 9 P C 0.002 177.325 177.300 0.039 0.000 1.231 9 P CA -0.138 62.941 63.100 -0.035 0.000 0.790 9 P CB 0.356 32.091 31.700 0.058 0.000 0.951 10 F N 0.448 120.443 119.950 0.076 0.000 2.216 10 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 10 F C 1.027 176.864 175.800 0.062 0.000 1.085 10 F CA 1.234 59.274 58.000 0.066 0.000 1.326 10 F CB -0.203 38.827 39.000 0.050 0.000 1.027 10 F HN -0.006 nan 8.300 nan 0.000 0.497 11 V N 0.709 120.776 119.914 0.254 0.000 2.638 11 V HA 0.340 4.460 4.120 -0.000 0.000 0.306 11 V C -0.783 175.375 176.094 0.107 0.000 1.052 11 V CA -1.079 61.313 62.300 0.152 0.000 0.885 11 V CB 1.952 33.849 31.823 0.124 0.000 0.999 11 V HN 0.043 nan 8.190 nan 0.000 0.424 12 N N 3.287 122.017 118.700 0.049 0.000 2.540 12 N HA 0.329 5.069 4.740 -0.000 0.000 0.275 12 N C -1.094 174.353 175.510 -0.104 0.000 1.053 12 N CA -0.617 52.411 53.050 -0.036 0.000 0.876 12 N CB 2.355 40.772 38.487 -0.118 0.000 1.284 12 N HN 0.605 nan 8.380 nan 0.000 0.518 13 E N 2.416 122.572 120.200 -0.074 0.000 2.259 13 E HA 0.423 4.773 4.350 -0.000 0.000 0.281 13 E C -0.022 176.492 176.600 -0.143 0.000 1.027 13 E CA 0.077 56.433 56.400 -0.074 0.000 0.838 13 E CB 1.779 31.466 29.700 -0.022 0.000 1.066 13 E HN 0.489 nan 8.360 nan 0.000 0.401 14 M N 0.528 120.034 119.600 -0.157 0.000 2.531 14 M HA 0.570 5.050 4.480 -0.000 0.000 0.286 14 M C 0.051 176.249 176.300 -0.170 0.000 1.232 14 M CA -0.557 54.588 55.300 -0.258 0.000 0.877 14 M CB 2.765 35.070 32.600 -0.491 0.000 1.726 14 M HN 0.665 nan 8.290 nan 0.000 0.463 15 G N 1.172 109.856 108.800 -0.193 0.000 2.655 15 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.680 15 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.680 15 G C -1.195 173.686 174.900 -0.032 0.000 1.302 15 G CA -1.002 44.054 45.100 -0.073 0.000 0.872 15 G HN 0.757 nan 8.290 nan 0.000 0.540 16 E N 0.409 120.609 120.200 0.000 0.000 2.376 16 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 16 E C 1.288 177.893 176.600 0.007 0.000 1.009 16 E CA 0.986 57.390 56.400 0.006 0.000 0.902 16 E CB 0.649 30.359 29.700 0.016 0.000 0.972 16 E HN 2.242 nan 8.360 nan 0.000 0.439 17 G N 2.575 111.379 108.800 0.007 0.000 2.159 17 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.256 17 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.256 17 G C 1.049 175.954 174.900 0.008 0.000 0.977 17 G CA 0.558 45.664 45.100 0.010 0.000 0.652 17 G HN 0.529 nan 8.290 nan 0.000 0.531 18 S N -0.681 115.019 115.700 -0.001 0.000 2.356 18 S HA -0.044 4.426 4.470 -0.000 0.000 0.223 18 S C 2.400 177.006 174.600 0.010 0.000 1.032 18 S CA 1.981 60.177 58.200 -0.007 0.000 1.005 18 S CB -0.186 62.995 63.200 -0.033 0.000 0.867 18 S HN 1.073 nan 8.310 nan 0.000 0.449 19 L N 1.999 123.231 121.223 0.015 0.000 2.012 19 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 19 L C 2.182 179.075 176.870 0.037 0.000 1.073 19 L CA 2.165 57.024 54.840 0.031 0.000 0.748 19 L CB -0.919 41.159 42.059 0.030 0.000 0.891 19 L HN 0.373 nan 8.230 nan 0.000 0.431 20 E N -0.535 119.683 120.200 0.030 0.000 2.077 20 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 20 E C 2.162 178.782 176.600 0.033 0.000 0.989 20 E CA 1.404 57.822 56.400 0.032 0.000 0.800 20 E CB -0.235 29.480 29.700 0.024 0.000 0.746 20 E HN 0.496 nan 8.360 nan 0.000 0.452 21 K N 0.916 121.332 120.400 0.026 0.000 2.057 21 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 21 K C 2.169 178.789 176.600 0.034 0.000 1.049 21 K CA 1.151 57.452 56.287 0.024 0.000 0.931 21 K CB -0.098 32.413 32.500 0.017 0.000 0.714 21 K HN 0.078 nan 8.250 nan 0.000 0.440 22 A N 1.445 124.291 122.820 0.043 0.000 1.933 22 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 22 A C 2.008 179.643 177.584 0.086 0.000 1.175 22 A CA 1.222 53.297 52.037 0.063 0.000 0.628 22 A CB -0.399 18.644 19.000 0.071 0.000 0.814 22 A HN 0.286 nan 8.150 nan 0.000 0.444 23 I N -0.136 120.484 120.570 0.084 0.000 2.286 23 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 23 I C 2.212 178.374 176.117 0.076 0.000 1.104 23 I CA 1.424 62.786 61.300 0.102 0.000 1.397 23 I CB -1.233 36.821 38.000 0.090 0.000 1.072 23 I HN 0.356 nan 8.210 nan 0.000 0.417 24 K N 0.668 121.098 120.400 0.051 0.000 2.057 24 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 24 K C 1.482 178.095 176.600 0.021 0.000 1.049 24 K CA 1.361 57.667 56.287 0.032 0.000 0.931 24 K CB -0.171 32.342 32.500 0.023 0.000 0.714 24 K HN 0.260 nan 8.250 nan 0.000 0.440 25 D N 1.015 121.429 120.400 0.023 0.000 2.354 25 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 25 D C 1.513 177.807 176.300 -0.011 0.000 0.970 25 D CA 0.801 54.804 54.000 0.005 0.000 0.905 25 D CB 0.006 40.815 40.800 0.014 0.000 0.903 25 D HN 0.215 nan 8.370 nan 0.000 0.508 26 L N -0.063 121.166 121.223 0.010 0.000 2.492 26 L HA -0.026 4.314 4.340 -0.000 0.000 0.223 26 L C 0.785 177.621 176.870 -0.057 0.000 1.132 26 L CA -0.142 54.689 54.840 -0.015 0.000 0.850 26 L CB -0.296 41.809 42.059 0.077 0.000 0.966 26 L HN -0.135 nan 8.230 nan 0.000 0.454 27 N N 1.031 119.711 118.700 -0.033 0.000 2.399 27 N HA 0.172 4.912 4.740 -0.000 0.000 0.284 27 N C 0.775 176.237 175.510 -0.080 0.000 1.283 27 N CA 1.133 54.158 53.050 -0.042 0.000 0.972 27 N CB 0.223 38.697 38.487 -0.022 0.000 1.328 27 N HN 0.306 nan 8.380 nan 0.000 0.486 28 G N 1.250 109.980 108.800 -0.117 0.000 2.260 28 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.179 28 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.179 28 G C 0.979 175.733 174.900 -0.244 0.000 1.002 28 G CA 0.250 45.264 45.100 -0.144 0.000 0.677 28 G HN 0.692 nan 8.290 nan 0.000 0.486 29 S N 0.288 115.778 115.700 -0.351 0.000 2.474 29 S HA 0.331 4.801 4.470 -0.000 0.000 0.235 29 S C 2.465 176.550 174.600 -0.860 0.000 0.997 29 S CA 1.758 59.527 58.200 -0.718 0.000 0.949 29 S CB -0.163 62.462 63.200 -0.958 0.000 0.766 29 S HN 2.374 nan 8.310 nan 0.000 0.517 30 G N 0.285 108.811 108.800 -0.456 0.000 2.212 30 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.266 30 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.266 30 G C -0.078 174.728 174.900 -0.156 0.000 0.978 30 G CA 0.276 45.208 45.100 -0.280 0.000 0.632 30 G HN 0.493 nan 8.290 nan 0.000 0.537 31 F N 0.368 120.280 119.950 -0.064 0.000 2.518 31 F HA 0.579 5.106 4.527 0.000 0.000 0.359 31 F C 1.462 177.278 175.800 0.026 0.000 1.118 31 F CA -0.379 57.606 58.000 -0.024 0.000 1.287 31 F CB 0.871 39.828 39.000 -0.072 0.000 1.132 31 F HN -0.170 nan 8.300 nan 0.000 0.587 32 K N 0.696 121.250 120.400 0.256 0.000 2.462 32 K HA 0.168 4.488 4.320 -0.000 0.000 0.201 32 K C -0.311 176.376 176.600 0.145 0.000 1.268 32 K CA 0.423 56.804 56.287 0.157 0.000 0.933 32 K CB 0.283 32.845 32.500 0.103 0.000 1.162 32 K HN 0.463 nan 8.250 nan 0.000 0.527 33 N N 1.187 119.976 118.700 0.149 0.000 2.531 33 N HA 0.330 5.070 4.740 -0.000 0.000 0.268 33 N C -1.254 174.311 175.510 0.091 0.000 1.023 33 N CA -0.143 52.967 53.050 0.100 0.000 0.896 33 N CB 2.166 40.690 38.487 0.063 0.000 1.233 33 N HN -0.010 nan 8.380 nan 0.000 0.512 34 A N 1.879 124.740 122.820 0.069 0.000 2.306 34 A HA 0.578 4.898 4.320 -0.000 0.000 0.314 34 A C -0.401 177.123 177.584 -0.101 0.000 1.164 34 A CA -0.590 51.418 52.037 -0.048 0.000 0.822 34 A CB 0.711 19.670 19.000 -0.067 0.000 1.130 34 A HN 0.575 nan 8.150 nan 0.000 0.496 35 L N 3.486 124.605 121.223 -0.173 0.000 2.280 35 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 35 L C -0.814 175.971 176.870 -0.141 0.000 1.023 35 L CA -0.114 54.657 54.840 -0.115 0.000 0.819 35 L CB 0.530 42.533 42.059 -0.093 0.000 1.212 35 L HN 0.566 nan 8.230 nan 0.000 0.420 36 I N 6.323 126.843 120.570 -0.083 0.000 2.291 36 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 36 I C -0.503 175.599 176.117 -0.024 0.000 1.064 36 I CA -0.590 60.664 61.300 -0.077 0.000 1.269 36 I CB 1.171 39.135 38.000 -0.060 0.000 1.418 36 I HN 0.291 nan 8.210 nan 0.000 0.485 37 V N 6.087 125.987 119.914 -0.022 0.000 2.364 37 V HA 0.412 4.532 4.120 -0.000 0.000 0.272 37 V C 0.192 176.254 176.094 -0.054 0.000 1.036 37 V CA 0.134 62.448 62.300 0.022 0.000 0.880 37 V CB 1.048 32.909 31.823 0.062 0.000 0.991 37 V HN 0.837 nan 8.190 nan 0.000 0.460 38 S N 3.183 118.806 115.700 -0.129 0.000 2.790 38 S HA 0.461 4.931 4.470 -0.000 0.000 0.292 38 S C -1.425 173.039 174.600 -0.227 0.000 1.197 38 S CA -0.814 57.297 58.200 -0.149 0.000 0.851 38 S CB 1.848 64.985 63.200 -0.105 0.000 1.217 38 S HN 0.711 nan 8.310 nan 0.000 0.526 39 D N 1.160 121.451 120.400 -0.182 0.000 2.354 39 D HA 0.451 5.091 4.640 -0.000 0.000 0.247 39 D C 0.865 176.987 176.300 -0.297 0.000 1.138 39 D CA 0.149 54.010 54.000 -0.232 0.000 0.958 39 D CB 1.391 42.126 40.800 -0.109 0.000 1.144 39 D HN 0.590 nan 8.370 nan 0.000 0.458 40 A N 0.773 123.297 122.820 -0.493 0.000 2.119 40 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 40 A C 1.458 178.819 177.584 -0.371 0.000 1.153 40 A CA 0.966 52.712 52.037 -0.485 0.000 0.692 40 A CB -0.385 18.242 19.000 -0.621 0.000 0.799 40 A HN 0.418 nan 8.150 nan 0.000 0.458 41 F N -1.578 118.334 119.950 -0.063 0.000 2.262 41 F HA 0.112 4.639 4.527 -0.000 0.000 0.292 41 F C 2.297 178.071 175.800 -0.042 0.000 1.081 41 F CA 0.461 58.434 58.000 -0.045 0.000 1.355 41 F CB -0.610 38.367 39.000 -0.039 0.000 1.069 41 F HN 0.047 nan 8.300 nan 0.000 0.506 42 M N 0.385 120.048 119.600 0.105 0.000 2.279 42 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 42 M C 1.992 178.301 176.300 0.014 0.000 1.062 42 M CA 1.073 56.400 55.300 0.045 0.000 1.099 42 M CB -1.101 31.500 32.600 0.002 0.000 1.394 42 M HN 0.240 nan 8.290 nan 0.000 0.426 43 N N 1.206 119.897 118.700 -0.016 0.000 2.083 43 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 43 N C 0.620 176.131 175.510 0.001 0.000 1.047 43 N CA 1.100 54.134 53.050 -0.027 0.000 0.845 43 N CB -0.010 38.437 38.487 -0.068 0.000 1.025 43 N HN 0.286 nan 8.380 nan 0.000 0.428 44 K N 0.956 121.366 120.400 0.016 0.000 3.077 44 K HA 0.046 4.366 4.320 -0.000 0.000 0.269 44 K C 0.605 177.232 176.600 0.045 0.000 0.973 44 K CA 0.200 56.506 56.287 0.032 0.000 1.162 44 K CB -0.122 32.406 32.500 0.047 0.000 1.079 44 K HN 0.285 nan 8.250 nan 0.000 0.456 45 S N -2.621 113.101 115.700 0.037 0.000 2.817 45 S HA 0.254 4.724 4.470 -0.000 0.000 0.262 45 S C 1.205 175.818 174.600 0.022 0.000 1.051 45 S CA 0.028 58.248 58.200 0.034 0.000 1.185 45 S CB 0.858 64.085 63.200 0.045 0.000 1.152 45 S HN 0.431 nan 8.310 nan 0.000 0.653 46 G N 1.508 110.319 108.800 0.017 0.000 2.420 46 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.221 46 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.221 46 G C 0.929 175.836 174.900 0.012 0.000 1.117 46 G CA 0.223 45.331 45.100 0.014 0.000 0.657 46 G HN 0.831 nan 8.290 nan 0.000 0.512 47 V N 1.423 121.345 119.914 0.015 0.000 2.226 47 V HA -0.343 3.777 4.120 -0.000 0.000 0.254 47 V C 2.980 179.079 176.094 0.009 0.000 1.065 47 V CA 3.030 65.338 62.300 0.014 0.000 1.039 47 V CB -1.416 30.416 31.823 0.016 0.000 0.653 47 V HN 0.574 nan 8.190 nan 0.000 0.450 48 V N -0.128 119.787 119.914 0.001 0.000 2.252 48 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 48 V C 2.443 178.536 176.094 -0.000 0.000 1.056 48 V CA 2.628 64.924 62.300 -0.007 0.000 1.022 48 V CB -0.885 30.927 31.823 -0.019 0.000 0.641 48 V HN 0.569 nan 8.190 nan 0.000 0.445 49 K N -0.403 119.998 120.400 0.002 0.000 2.152 49 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 49 K C 2.293 178.900 176.600 0.012 0.000 1.048 49 K CA 1.654 57.945 56.287 0.007 0.000 0.933 49 K CB -0.247 32.257 32.500 0.007 0.000 0.721 49 K HN 0.518 nan 8.250 nan 0.000 0.447 50 Q N 0.810 120.617 119.800 0.013 0.000 2.084 50 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 50 Q C 2.010 178.022 176.000 0.021 0.000 0.978 50 Q CA 1.423 57.236 55.803 0.017 0.000 0.844 50 Q CB 0.150 28.899 28.738 0.017 0.000 0.898 50 Q HN 0.147 nan 8.270 nan 0.000 0.426 51 V N 0.684 120.609 119.914 0.019 0.000 2.379 51 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 51 V C 2.353 178.463 176.094 0.027 0.000 1.044 51 V CA 1.555 63.870 62.300 0.024 0.000 1.036 51 V CB -1.080 30.752 31.823 0.015 0.000 0.664 51 V HN 0.472 nan 8.190 nan 0.000 0.453 52 A N 0.342 123.173 122.820 0.019 0.000 1.873 52 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 52 A C 2.026 179.627 177.584 0.029 0.000 1.193 52 A CA 2.256 54.306 52.037 0.021 0.000 0.629 52 A CB -0.772 18.237 19.000 0.014 0.000 0.826 52 A HN 0.556 nan 8.150 nan 0.000 0.447 53 D N -0.012 120.403 120.400 0.025 0.000 2.123 53 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 53 D C 1.999 178.319 176.300 0.032 0.000 0.992 53 D CA 1.238 55.254 54.000 0.026 0.000 0.833 53 D CB -0.353 40.460 40.800 0.022 0.000 0.954 53 D HN 0.484 nan 8.370 nan 0.000 0.455 54 L N 0.380 121.625 121.223 0.036 0.000 2.046 54 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 54 L C 2.634 179.538 176.870 0.056 0.000 1.077 54 L CA 0.681 55.547 54.840 0.043 0.000 0.747 54 L CB -0.406 41.680 42.059 0.046 0.000 0.896 54 L HN 0.016 nan 8.230 nan 0.000 0.432 55 L N -0.516 120.747 121.223 0.066 0.000 2.131 55 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 55 L C 2.708 179.622 176.870 0.074 0.000 1.092 55 L CA 0.831 55.724 54.840 0.089 0.000 0.759 55 L CB -0.512 41.607 42.059 0.100 0.000 0.903 55 L HN 0.222 nan 8.230 nan 0.000 0.435 56 K N 0.453 120.885 120.400 0.054 0.000 2.057 56 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 56 K C 2.209 178.833 176.600 0.040 0.000 1.049 56 K CA 1.471 57.784 56.287 0.045 0.000 0.931 56 K CB -0.582 31.939 32.500 0.034 0.000 0.714 56 K HN 0.252 nan 8.250 nan 0.000 0.440 57 A N 1.601 124.444 122.820 0.037 0.000 2.024 57 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 57 A C 1.818 179.422 177.584 0.032 0.000 1.164 57 A CA 1.325 53.380 52.037 0.031 0.000 0.643 57 A CB -0.190 18.827 19.000 0.029 0.000 0.806 57 A HN 0.238 nan 8.150 nan 0.000 0.451 58 Q N -1.477 118.348 119.800 0.043 0.000 2.360 58 Q HA 0.204 4.544 4.340 -0.000 0.000 0.202 58 Q C 1.064 177.089 176.000 0.042 0.000 0.915 58 Q CA 0.676 56.504 55.803 0.042 0.000 0.943 58 Q CB 0.067 28.840 28.738 0.058 0.000 1.064 58 Q HN 0.978 nan 8.270 nan 0.000 0.511 59 G N 1.406 110.231 108.800 0.043 0.000 2.160 59 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 59 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 59 G C 0.028 174.963 174.900 0.059 0.000 1.022 59 G CA 0.002 45.127 45.100 0.041 0.000 0.741 59 G HN 0.329 nan 8.290 nan 0.000 0.508 60 I N 1.491 122.108 120.570 0.078 0.000 2.436 60 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 60 I C 0.152 176.323 176.117 0.090 0.000 1.010 60 I CA -1.164 60.201 61.300 0.108 0.000 1.098 60 I CB 1.467 39.567 38.000 0.167 0.000 1.266 60 I HN 0.326 nan 8.210 nan 0.000 0.434 61 N N 4.621 123.368 118.700 0.079 0.000 2.476 61 N HA 0.533 5.273 4.740 -0.000 0.000 0.276 61 N C -0.841 174.702 175.510 0.055 0.000 1.204 61 N CA -0.434 52.650 53.050 0.057 0.000 0.974 61 N CB 1.916 40.429 38.487 0.044 0.000 1.204 61 N HN 0.586 nan 8.380 nan 0.000 0.543 62 S N -2.068 113.652 115.700 0.034 0.000 2.588 62 S HA 0.821 5.290 4.470 -0.000 0.000 0.275 62 S C -1.187 173.418 174.600 0.008 0.000 1.130 62 S CA -1.050 57.160 58.200 0.016 0.000 0.855 62 S CB 1.443 64.645 63.200 0.004 0.000 1.116 62 S HN 0.983 nan 8.310 nan 0.000 0.472 63 A N 1.210 124.029 122.820 -0.001 0.000 2.350 63 A HA 0.851 5.171 4.320 -0.000 0.000 0.324 63 A C -0.822 176.765 177.584 0.006 0.000 1.118 63 A CA -0.833 51.206 52.037 0.004 0.000 0.783 63 A CB 1.353 20.355 19.000 0.003 0.000 1.236 63 A HN 0.974 nan 8.150 nan 0.000 0.457 64 V N 1.387 121.313 119.914 0.020 0.000 2.715 64 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 64 V C -1.301 174.848 176.094 0.092 0.000 1.054 64 V CA -0.375 61.942 62.300 0.028 0.000 0.928 64 V CB 1.796 33.618 31.823 -0.002 0.000 1.007 64 V HN 0.820 nan 8.190 nan 0.000 0.437 65 Y N 4.087 124.354 120.300 -0.056 0.000 2.535 65 Y HA 0.449 4.999 4.550 0.000 0.000 0.341 65 Y C 0.044 175.904 175.900 -0.067 0.000 1.041 65 Y CA -1.881 56.185 58.100 -0.058 0.000 1.307 65 Y CB 1.023 39.449 38.460 -0.056 0.000 1.095 65 Y HN 0.787 nan 8.280 nan 0.000 0.534 66 D N 1.424 121.558 120.400 -0.443 0.000 2.561 66 D HA 0.187 4.827 4.640 -0.000 0.000 0.232 66 D C 1.366 177.293 176.300 -0.621 0.000 1.198 66 D CA 0.114 53.831 54.000 -0.470 0.000 0.826 66 D CB 0.123 40.767 40.800 -0.259 0.000 0.992 66 D HN 0.698 nan 8.370 nan 0.000 0.490 67 G N -0.200 107.922 108.800 -1.130 0.000 2.985 67 G HA2 0.074 4.034 3.960 -0.000 0.000 0.209 67 G HA3 0.074 4.034 3.960 -0.000 0.000 0.209 67 G C 0.506 175.111 174.900 -0.491 0.000 1.165 67 G CA -0.294 44.380 45.100 -0.709 0.000 0.776 67 G HN 0.242 nan 8.290 nan 0.000 0.541 68 V N 2.893 122.480 119.914 -0.546 0.000 2.539 68 V HA 0.053 4.173 4.120 -0.000 0.000 0.300 68 V C 0.424 176.409 176.094 -0.182 0.000 1.019 68 V CA 0.541 62.695 62.300 -0.244 0.000 1.160 68 V CB 0.597 32.299 31.823 -0.201 0.000 0.901 68 V HN 0.215 nan 8.190 nan 0.000 0.481 69 M N 7.350 126.894 119.600 -0.094 0.000 2.537 69 M HA 0.462 4.942 4.480 -0.000 0.000 0.324 69 M C -2.374 173.911 176.300 -0.025 0.000 1.187 69 M CA -2.505 52.757 55.300 -0.064 0.000 0.993 69 M CB 1.713 34.292 32.600 -0.034 0.000 1.666 69 M HN 0.312 nan 8.290 nan 0.000 0.461 70 P HA 0.032 nan 4.420 nan 0.000 0.262 70 P C -0.974 176.333 177.300 0.012 0.000 1.182 70 P CA 0.270 63.383 63.100 0.022 0.000 0.761 70 P CB -0.098 31.632 31.700 0.051 0.000 0.795 71 N N 0.603 119.303 118.700 0.000 0.000 2.623 71 N HA -0.098 4.642 4.740 -0.000 0.000 0.271 71 N C -2.669 172.830 175.510 -0.017 0.000 1.206 71 N CA -0.047 52.993 53.050 -0.018 0.000 0.666 71 N CB -2.283 36.198 38.487 -0.011 0.000 0.887 71 N HN 0.393 nan 8.380 nan 0.000 0.554 72 P HA -0.082 nan 4.420 nan 0.000 0.257 72 P C 0.180 177.480 177.300 -0.001 0.000 1.162 72 P CA 0.592 63.691 63.100 -0.002 0.000 0.762 72 P CB 0.313 32.012 31.700 -0.001 0.000 0.753 73 T N -0.781 113.782 114.554 0.014 0.000 2.929 73 T HA 0.254 4.604 4.350 -0.000 0.000 0.284 73 T C 1.198 175.907 174.700 0.015 0.000 1.014 73 T CA -0.838 61.269 62.100 0.011 0.000 1.051 73 T CB 0.882 69.760 68.868 0.018 0.000 1.028 73 T HN -0.008 nan 8.240 nan 0.000 0.485 74 V N 1.870 121.787 119.914 0.006 0.000 2.594 74 V HA -0.171 3.949 4.120 -0.000 0.000 0.253 74 V C 3.077 179.171 176.094 -0.000 0.000 1.069 74 V CA 2.293 64.595 62.300 0.004 0.000 1.082 74 V CB -1.621 30.201 31.823 -0.002 0.000 0.680 74 V HN 1.154 nan 8.190 nan 0.000 0.469 75 T N -0.892 113.665 114.554 0.004 0.000 2.777 75 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 75 T C 1.974 176.677 174.700 0.005 0.000 1.040 75 T CA 1.422 63.523 62.100 0.002 0.000 1.141 75 T CB -0.468 68.407 68.868 0.011 0.000 0.868 75 T HN 0.466 nan 8.240 nan 0.000 0.444 76 A N 1.179 124.025 122.820 0.043 0.000 1.933 76 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 76 A C 2.637 180.226 177.584 0.009 0.000 1.175 76 A CA 1.536 53.642 52.037 0.115 0.000 0.628 76 A CB -1.104 17.994 19.000 0.163 0.000 0.814 76 A HN 0.417 nan 8.150 nan 0.000 0.444 77 V N 0.251 120.162 119.914 -0.005 0.000 2.407 77 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 77 V C 2.544 178.570 176.094 -0.114 0.000 1.055 77 V CA 1.905 64.178 62.300 -0.045 0.000 1.049 77 V CB -0.796 31.022 31.823 -0.010 0.000 0.662 77 V HN 0.573 nan 8.190 nan 0.000 0.455 78 L N -0.341 120.827 121.223 -0.092 0.000 2.046 78 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 78 L C 2.574 179.335 176.870 -0.182 0.000 1.077 78 L CA 1.749 56.527 54.840 -0.102 0.000 0.747 78 L CB -0.680 41.342 42.059 -0.062 0.000 0.896 78 L HN 0.387 nan 8.230 nan 0.000 0.432 79 E N 0.041 120.086 120.200 -0.258 0.000 2.106 79 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 79 E C 2.247 178.398 176.600 -0.748 0.000 0.984 79 E CA 0.975 57.127 56.400 -0.413 0.000 0.806 79 E CB -0.262 29.228 29.700 -0.349 0.000 0.750 79 E HN 0.562 nan 8.360 nan 0.000 0.458 80 G N 0.997 109.243 108.800 -0.922 0.000 2.408 80 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 80 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 80 G C 1.491 176.189 174.900 -0.337 0.000 1.150 80 G CA 0.321 44.961 45.100 -0.767 0.000 0.776 80 G HN 0.022 nan 8.290 nan 0.000 0.542 81 L N 1.607 122.684 121.223 -0.243 0.000 1.976 81 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 81 L C 2.989 179.785 176.870 -0.124 0.000 1.071 81 L CA 2.333 57.089 54.840 -0.140 0.000 0.746 81 L CB -0.708 41.292 42.059 -0.099 0.000 0.890 81 L HN 0.441 nan 8.230 nan 0.000 0.432 82 K N -0.327 119.992 120.400 -0.134 0.000 2.074 82 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 82 K C 2.094 178.640 176.600 -0.089 0.000 1.048 82 K CA 1.985 58.214 56.287 -0.097 0.000 0.926 82 K CB -0.763 31.683 32.500 -0.091 0.000 0.713 82 K HN 0.286 nan 8.250 nan 0.000 0.444 83 I N 1.559 122.055 120.570 -0.123 0.000 2.226 83 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 83 I C 2.617 178.699 176.117 -0.058 0.000 1.100 83 I CA 1.019 62.271 61.300 -0.080 0.000 1.374 83 I CB -0.242 37.710 38.000 -0.081 0.000 1.057 83 I HN 0.193 nan 8.210 nan 0.000 0.413 84 L N 0.863 122.042 121.223 -0.074 0.000 2.131 84 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 84 L C 2.483 179.331 176.870 -0.037 0.000 1.092 84 L CA 1.491 56.299 54.840 -0.053 0.000 0.759 84 L CB -0.190 41.831 42.059 -0.063 0.000 0.903 84 L HN 0.097 nan 8.230 nan 0.000 0.435 85 K N 0.243 120.619 120.400 -0.041 0.000 2.031 85 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 85 K C 1.656 178.244 176.600 -0.019 0.000 1.049 85 K CA 1.929 58.200 56.287 -0.027 0.000 0.939 85 K CB -0.309 32.173 32.500 -0.031 0.000 0.717 85 K HN 0.326 nan 8.250 nan 0.000 0.438 86 D N 0.301 120.688 120.400 -0.021 0.000 2.219 86 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 86 D C 0.720 177.016 176.300 -0.006 0.000 0.970 86 D CA 0.810 54.803 54.000 -0.013 0.000 0.851 86 D CB -0.076 40.716 40.800 -0.014 0.000 0.943 86 D HN 0.289 nan 8.370 nan 0.000 0.488 87 N N 0.569 119.265 118.700 -0.007 0.000 2.230 87 N HA -0.044 4.696 4.740 -0.000 0.000 0.202 87 N C 0.005 175.519 175.510 0.006 0.000 1.119 87 N CA -0.058 52.992 53.050 0.001 0.000 0.851 87 N CB 0.337 38.824 38.487 -0.000 0.000 0.990 87 N HN 0.028 nan 8.380 nan 0.000 0.497 88 N N 0.848 119.550 118.700 0.003 0.000 2.710 88 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 88 N C -1.181 174.339 175.510 0.018 0.000 1.059 88 N CA 0.298 53.354 53.050 0.011 0.000 0.720 88 N CB -1.183 37.314 38.487 0.018 0.000 0.983 88 N HN -0.001 nan 8.380 nan 0.000 0.544 89 S N 0.626 116.330 115.700 0.006 0.000 2.546 89 S HA 0.016 4.486 4.470 -0.000 0.000 0.290 89 S C 0.866 175.475 174.600 0.016 0.000 1.290 89 S CA 0.335 58.539 58.200 0.006 0.000 1.069 89 S CB 0.598 63.783 63.200 -0.026 0.000 0.846 89 S HN 0.492 nan 8.310 nan 0.000 0.495 90 D N 1.072 121.499 120.400 0.045 0.000 2.479 90 D HA 0.193 4.833 4.640 -0.000 0.000 0.218 90 D C -0.159 176.126 176.300 -0.026 0.000 1.177 90 D CA -0.231 53.801 54.000 0.054 0.000 0.830 90 D CB -0.155 40.728 40.800 0.137 0.000 1.014 90 D HN 0.465 nan 8.370 nan 0.000 0.503 91 F N 0.331 120.108 119.950 -0.289 0.000 2.654 91 F HA 0.443 4.970 4.527 0.000 0.000 0.314 91 F C -2.064 173.581 175.800 -0.258 0.000 1.116 91 F CA -1.028 56.676 58.000 -0.493 0.000 1.017 91 F CB 1.539 40.067 39.000 -0.786 0.000 1.285 91 F HN -0.288 nan 8.300 nan 0.000 0.448 92 V N 6.603 126.257 119.914 -0.433 0.000 2.513 92 V HA 0.541 4.661 4.120 -0.000 0.000 0.299 92 V C -0.268 175.405 176.094 -0.701 0.000 1.035 92 V CA -0.607 61.409 62.300 -0.473 0.000 0.889 92 V CB 1.904 33.615 31.823 -0.186 0.000 0.988 92 V HN 0.564 nan 8.190 nan 0.000 0.440 93 I N 3.740 123.997 120.570 -0.523 0.000 2.468 93 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 93 I C 0.099 176.132 176.117 -0.139 0.000 1.039 93 I CA -0.287 60.793 61.300 -0.367 0.000 1.074 93 I CB 2.256 40.021 38.000 -0.392 0.000 1.228 93 I HN 0.708 nan 8.210 nan 0.000 0.436 94 S N 6.805 122.489 115.700 -0.026 0.000 2.554 94 S HA 0.741 5.211 4.470 -0.000 0.000 0.278 94 S C -0.752 173.893 174.600 0.075 0.000 1.242 94 S CA -0.641 57.594 58.200 0.059 0.000 1.051 94 S CB 2.075 65.415 63.200 0.233 0.000 0.986 94 S HN 0.503 nan 8.310 nan 0.000 0.502 95 L N 2.451 123.679 121.223 0.008 0.000 2.518 95 L HA 0.782 5.122 4.340 -0.000 0.000 0.262 95 L C 0.031 176.869 176.870 -0.054 0.000 0.982 95 L CA 1.042 55.887 54.840 0.008 0.000 0.873 95 L CB 0.850 42.904 42.059 -0.008 0.000 1.198 95 L HN 1.244 nan 8.230 nan 0.000 0.427 96 G N 2.391 111.153 108.800 -0.063 0.000 2.366 96 G HA2 0.339 4.299 3.960 -0.000 0.000 0.190 96 G HA3 0.339 4.299 3.960 -0.000 0.000 0.190 96 G C -0.234 174.564 174.900 -0.170 0.000 1.299 96 G CA -0.091 44.949 45.100 -0.100 0.000 1.056 96 G HN 0.916 nan 8.290 nan 0.000 0.468 97 G N -0.850 107.845 108.800 -0.176 0.000 2.509 97 G HA2 0.545 4.505 3.960 -0.000 0.000 0.269 97 G HA3 0.545 4.505 3.960 -0.000 0.000 0.269 97 G C 1.443 176.168 174.900 -0.291 0.000 1.416 97 G CA 0.674 45.708 45.100 -0.110 0.000 1.052 97 G HN 1.726 nan 8.290 nan 0.000 0.542 98 G N -0.617 108.184 108.800 0.002 0.000 2.432 98 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 98 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 98 G C 1.993 176.889 174.900 -0.007 0.000 1.135 98 G CA 1.547 46.712 45.100 0.108 0.000 0.767 98 G HN 0.497 nan 8.290 nan 0.000 0.550 99 S N 1.677 117.345 115.700 -0.054 0.000 2.348 99 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 99 S C 0.138 174.696 174.600 -0.071 0.000 1.033 99 S CA 1.578 59.749 58.200 -0.047 0.000 1.010 99 S CB -0.853 62.324 63.200 -0.039 0.000 0.891 99 S HN 0.312 nan 8.310 nan 0.000 0.442 100 P HA -0.074 nan 4.420 nan 0.000 0.218 100 P C 1.076 178.339 177.300 -0.062 0.000 1.149 100 P CA 1.059 64.075 63.100 -0.140 0.000 0.817 100 P CB -0.090 31.479 31.700 -0.218 0.000 0.785 101 H N -0.300 118.781 119.070 0.019 0.000 2.270 101 H HA -0.097 4.459 4.556 0.000 0.000 0.299 101 H C 1.639 176.976 175.328 0.014 0.000 1.077 101 H CA 1.336 57.396 56.048 0.020 0.000 1.294 101 H CB -1.173 28.611 29.762 0.036 0.000 1.371 101 H HN 0.173 nan 8.280 nan 0.000 0.491 102 D N 0.104 120.591 120.400 0.145 0.000 2.144 102 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 102 D C 2.394 178.725 176.300 0.052 0.000 0.984 102 D CA 0.774 54.822 54.000 0.080 0.000 0.834 102 D CB -0.539 40.293 40.800 0.053 0.000 0.955 102 D HN 0.259 nan 8.370 nan 0.000 0.465 103 C N 1.162 120.490 119.300 0.046 0.000 2.432 103 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 103 C C 2.961 177.977 174.990 0.044 0.000 1.249 103 C CA 1.368 60.415 59.018 0.048 0.000 1.725 103 C CB -0.996 26.784 27.740 0.067 0.000 2.028 103 C HN 0.351 nan 8.230 nan 0.000 0.477 104 A N 0.060 122.909 122.820 0.049 0.000 1.933 104 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 104 A C 2.193 179.783 177.584 0.008 0.000 1.175 104 A CA 1.773 53.827 52.037 0.029 0.000 0.628 104 A CB -0.548 18.475 19.000 0.038 0.000 0.814 104 A HN 0.770 nan 8.150 nan 0.000 0.444 105 K N -0.281 120.131 120.400 0.020 0.000 2.057 105 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 105 K C 2.328 178.913 176.600 -0.025 0.000 1.049 105 K CA 1.116 57.401 56.287 -0.003 0.000 0.931 105 K CB -0.313 32.190 32.500 0.005 0.000 0.714 105 K HN 0.438 nan 8.250 nan 0.000 0.440 106 A N 1.564 124.378 122.820 -0.010 0.000 1.873 106 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 106 A C 2.134 179.698 177.584 -0.034 0.000 1.186 106 A CA 1.241 53.268 52.037 -0.017 0.000 0.616 106 A CB -0.602 18.406 19.000 0.013 0.000 0.823 106 A HN 0.165 nan 8.150 nan 0.000 0.442 107 I N -0.157 120.396 120.570 -0.028 0.000 2.208 107 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 107 I C 2.935 179.019 176.117 -0.055 0.000 1.097 107 I CA 1.164 62.437 61.300 -0.044 0.000 1.363 107 I CB -0.366 37.605 38.000 -0.048 0.000 1.051 107 I HN 0.364 nan 8.210 nan 0.000 0.413 108 A N 0.507 123.295 122.820 -0.054 0.000 1.930 108 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 108 A C 2.374 179.908 177.584 -0.084 0.000 1.175 108 A CA 1.205 53.206 52.037 -0.060 0.000 0.627 108 A CB -0.629 18.343 19.000 -0.046 0.000 0.815 108 A HN 0.422 nan 8.150 nan 0.000 0.443 109 L N -0.422 120.733 121.223 -0.114 0.000 2.044 109 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 109 L C 2.442 179.168 176.870 -0.239 0.000 1.075 109 L CA 1.155 55.874 54.840 -0.201 0.000 0.747 109 L CB -0.196 41.698 42.059 -0.275 0.000 0.903 109 L HN 0.250 nan 8.230 nan 0.000 0.435 110 V N 0.239 120.054 119.914 -0.165 0.000 2.407 110 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 110 V C 2.804 178.877 176.094 -0.035 0.000 1.055 110 V CA 1.518 63.780 62.300 -0.064 0.000 1.049 110 V CB -0.952 30.887 31.823 0.026 0.000 0.662 110 V HN 0.562 nan 8.190 nan 0.000 0.455 111 A N 0.823 123.615 122.820 -0.048 0.000 1.958 111 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 111 A C 2.419 179.986 177.584 -0.028 0.000 1.178 111 A CA 2.976 54.992 52.037 -0.035 0.000 0.642 111 A CB -0.851 18.125 19.000 -0.041 0.000 0.816 111 A HN 0.670 nan 8.150 nan 0.000 0.453 112 T N -4.387 110.140 114.554 -0.045 0.000 3.040 112 T HA 0.092 4.442 4.350 -0.000 0.000 0.252 112 T C 1.312 176.000 174.700 -0.020 0.000 1.064 112 T CA 0.756 62.834 62.100 -0.035 0.000 1.110 112 T CB -0.149 68.685 68.868 -0.056 0.000 0.921 112 T HN 0.443 nan 8.240 nan 0.000 0.480 113 N N 1.143 119.827 118.700 -0.027 0.000 2.254 113 N HA 0.271 5.011 4.740 -0.000 0.000 0.190 113 N C 1.402 176.993 175.510 0.135 0.000 1.107 113 N CA 0.699 53.774 53.050 0.043 0.000 0.869 113 N CB 0.922 39.397 38.487 -0.019 0.000 0.983 113 N HN 0.632 nan 8.380 nan 0.000 0.487 114 G N 0.967 109.826 108.800 0.097 0.000 2.547 114 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.271 114 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.271 114 G C 0.455 175.466 174.900 0.185 0.000 1.209 114 G CA 0.214 45.378 45.100 0.107 0.000 0.959 114 G HN 0.702 nan 8.290 nan 0.000 0.563 115 G N -0.916 107.951 108.800 0.110 0.000 2.578 115 G HA2 0.064 4.024 3.960 -0.000 0.000 0.275 115 G HA3 0.064 4.024 3.960 -0.000 0.000 0.275 115 G C -0.003 174.936 174.900 0.065 0.000 1.271 115 G CA 1.357 46.492 45.100 0.057 0.000 0.941 115 G HN 1.585 nan 8.290 nan 0.000 0.564 116 E N -1.582 118.615 120.200 -0.004 0.000 2.320 116 E HA 0.529 4.879 4.350 -0.000 0.000 0.264 116 E C 1.379 178.016 176.600 0.061 0.000 0.923 116 E CA -0.648 55.764 56.400 0.021 0.000 0.796 116 E CB 2.131 31.813 29.700 -0.029 0.000 1.262 116 E HN 0.292 nan 8.360 nan 0.000 0.428 117 V N 1.738 121.710 119.914 0.096 0.000 2.282 117 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 117 V C 1.831 177.976 176.094 0.086 0.000 1.057 117 V CA 1.941 64.329 62.300 0.147 0.000 1.032 117 V CB -0.514 31.355 31.823 0.077 0.000 0.645 117 V HN 0.630 nan 8.190 nan 0.000 0.447 118 K N -0.096 120.303 120.400 -0.002 0.000 2.281 118 K HA -0.211 4.109 4.320 -0.000 0.000 0.203 118 K C 1.640 178.170 176.600 -0.116 0.000 1.046 118 K CA 1.611 57.875 56.287 -0.039 0.000 0.938 118 K CB -0.348 32.126 32.500 -0.043 0.000 0.737 118 K HN 0.520 nan 8.250 nan 0.000 0.458 119 D N -0.075 120.169 120.400 -0.261 0.000 2.218 119 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 119 D C 0.834 176.787 176.300 -0.577 0.000 0.976 119 D CA 1.163 54.868 54.000 -0.491 0.000 0.853 119 D CB -0.054 40.279 40.800 -0.778 0.000 0.939 119 D HN 0.319 nan 8.370 nan 0.000 0.481 120 Y N 0.376 120.677 120.300 0.002 0.000 2.468 120 Y HA 0.198 4.748 4.550 -0.000 0.000 0.268 120 Y C 0.514 176.415 175.900 0.002 0.000 1.177 120 Y CA -0.440 57.662 58.100 0.003 0.000 1.265 120 Y CB -0.350 38.114 38.460 0.007 0.000 1.103 120 Y HN -0.115 nan 8.280 nan 0.000 0.522 121 E N 1.340 121.577 120.200 0.062 0.000 2.238 121 E HA 0.396 4.746 4.350 -0.000 0.000 0.264 121 E C 0.542 177.163 176.600 0.035 0.000 1.136 121 E CA 0.598 57.026 56.400 0.048 0.000 0.929 121 E CB -0.225 29.485 29.700 0.017 0.000 1.010 121 E HN 0.526 nan 8.360 nan 0.000 0.440 122 G N 3.918 112.747 108.800 0.048 0.000 2.403 122 G HA2 0.049 4.009 3.960 -0.000 0.000 0.223 122 G HA3 0.049 4.009 3.960 -0.000 0.000 0.223 122 G C -1.124 173.798 174.900 0.037 0.000 1.287 122 G CA -0.280 44.842 45.100 0.036 0.000 0.982 122 G HN 0.517 nan 8.290 nan 0.000 0.471 123 I N -1.460 119.124 120.570 0.025 0.000 2.362 123 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 123 I C -0.372 175.741 176.117 -0.005 0.000 0.994 123 I CA -0.475 60.829 61.300 0.006 0.000 1.158 123 I CB 0.793 38.798 38.000 0.009 0.000 1.315 123 I HN 0.571 nan 8.210 nan 0.000 0.451 124 D N 4.928 125.303 120.400 -0.041 0.000 2.720 124 D HA -0.179 4.461 4.640 -0.000 0.000 0.229 124 D C 1.006 177.306 176.300 0.001 0.000 1.198 124 D CA 0.565 54.524 54.000 -0.068 0.000 0.639 124 D CB -0.112 40.634 40.800 -0.090 0.000 1.003 124 D HN 0.599 nan 8.370 nan 0.000 0.411 125 K N -0.290 120.151 120.400 0.069 0.000 2.062 125 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 125 K C 1.235 177.973 176.600 0.231 0.000 1.051 125 K CA 0.474 56.847 56.287 0.143 0.000 0.941 125 K CB -0.134 32.479 32.500 0.189 0.000 0.719 125 K HN 0.476 nan 8.250 nan 0.000 0.440 126 S N 1.183 117.037 115.700 0.257 0.000 2.562 126 S HA 0.113 4.583 4.470 -0.000 0.000 0.281 126 S C 0.815 175.539 174.600 0.208 0.000 1.333 126 S CA -0.218 58.120 58.200 0.229 0.000 1.052 126 S CB 1.257 64.473 63.200 0.026 0.000 0.884 126 S HN 0.101 nan 8.310 nan 0.000 0.506 127 K N 1.088 121.603 120.400 0.191 0.000 2.202 127 K HA 0.163 4.483 4.320 -0.000 0.000 0.201 127 K C -0.033 176.670 176.600 0.172 0.000 1.051 127 K CA 0.571 56.955 56.287 0.162 0.000 0.977 127 K CB 0.013 32.581 32.500 0.114 0.000 0.792 127 K HN 0.379 nan 8.250 nan 0.000 0.469 128 K N 0.753 121.203 120.400 0.083 0.000 2.208 128 K HA 0.314 4.634 4.320 -0.000 0.000 0.247 128 K C -2.790 173.622 176.600 -0.313 0.000 0.953 128 K CA -2.531 53.720 56.287 -0.060 0.000 0.837 128 K CB 1.148 33.622 32.500 -0.043 0.000 1.131 128 K HN -0.268 nan 8.250 nan 0.000 0.431 129 P HA 0.045 nan 4.420 nan 0.000 0.269 129 P C -0.934 176.190 177.300 -0.294 0.000 1.209 129 P CA -0.072 62.624 63.100 -0.674 0.000 0.776 129 P CB 0.712 32.175 31.700 -0.395 0.000 0.876 130 A N 3.065 125.758 122.820 -0.212 0.000 2.366 130 A HA 0.225 4.545 4.320 -0.000 0.000 0.250 130 A C 0.016 177.555 177.584 -0.074 0.000 1.099 130 A CA -0.208 51.756 52.037 -0.121 0.000 0.794 130 A CB -0.344 18.604 19.000 -0.087 0.000 1.056 130 A HN 0.567 nan 8.150 nan 0.000 0.499 131 L N 1.673 122.865 121.223 -0.052 0.000 2.485 131 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 131 L C -1.737 175.133 176.870 0.000 0.000 1.207 131 L CA -1.126 53.699 54.840 -0.024 0.000 0.855 131 L CB -0.076 41.965 42.059 -0.029 0.000 1.114 131 L HN 0.489 nan 8.230 nan 0.000 0.485 132 P HA 0.003 nan 4.420 nan 0.000 0.261 132 P C -1.154 176.238 177.300 0.153 0.000 1.173 132 P CA 0.050 63.186 63.100 0.059 0.000 0.760 132 P CB 0.582 32.279 31.700 -0.004 0.000 0.783 133 L N 4.159 125.485 121.223 0.172 0.000 2.408 133 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 133 L C -0.921 176.078 176.870 0.216 0.000 0.986 133 L CA -1.013 53.922 54.840 0.159 0.000 0.820 133 L CB 2.106 44.191 42.059 0.044 0.000 1.303 133 L HN 0.354 nan 8.230 nan 0.000 0.411 134 M N 3.807 123.525 119.600 0.195 0.000 2.253 134 M HA 0.602 5.082 4.480 -0.000 0.000 0.314 134 M C -1.360 174.977 176.300 0.063 0.000 1.019 134 M CA -0.125 55.285 55.300 0.184 0.000 0.932 134 M CB 1.719 34.524 32.600 0.341 0.000 1.606 134 M HN 0.710 nan 8.290 nan 0.000 0.430 135 S N 6.344 122.074 115.700 0.051 0.000 2.474 135 S HA 0.552 5.022 4.470 -0.000 0.000 0.321 135 S C -0.488 174.139 174.600 0.045 0.000 1.080 135 S CA -0.625 57.590 58.200 0.025 0.000 1.106 135 S CB 0.590 63.708 63.200 -0.138 0.000 0.984 135 S HN 0.684 nan 8.310 nan 0.000 0.464 136 I N 3.606 124.257 120.570 0.134 0.000 2.307 136 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 136 I C 0.156 176.416 176.117 0.239 0.000 1.054 136 I CA -0.587 60.792 61.300 0.133 0.000 1.218 136 I CB 0.555 38.610 38.000 0.092 0.000 1.398 136 I HN 0.440 nan 8.210 nan 0.000 0.475 137 N N 3.745 122.566 118.700 0.201 0.000 2.520 137 N HA 0.178 4.918 4.740 -0.000 0.000 0.273 137 N C 0.827 176.438 175.510 0.168 0.000 1.155 137 N CA 0.083 53.300 53.050 0.279 0.000 0.967 137 N CB 0.997 39.609 38.487 0.210 0.000 1.092 137 N HN 0.656 nan 8.380 nan 0.000 0.457 138 T N -2.407 112.239 114.554 0.153 0.000 3.016 138 T HA 0.150 4.500 4.350 -0.000 0.000 0.271 138 T C 0.388 175.138 174.700 0.083 0.000 0.968 138 T CA -0.020 62.134 62.100 0.090 0.000 0.891 138 T CB -0.483 68.420 68.868 0.060 0.000 1.149 138 T HN 0.506 nan 8.240 nan 0.000 0.524 139 T N 0.094 114.713 114.554 0.109 0.000 2.885 139 T HA 0.768 5.118 4.350 -0.000 0.000 0.285 139 T C -0.173 174.598 174.700 0.119 0.000 1.019 139 T CA -0.648 61.510 62.100 0.097 0.000 1.010 139 T CB 1.806 70.730 68.868 0.092 0.000 1.022 139 T HN 0.303 nan 8.240 nan 0.000 0.466 140 A N 1.292 124.171 122.820 0.098 0.000 3.015 140 A HA 0.705 5.025 4.320 -0.000 0.000 0.293 140 A C 1.189 178.841 177.584 0.113 0.000 1.572 140 A CA -0.061 52.041 52.037 0.110 0.000 1.274 140 A CB -1.169 17.884 19.000 0.087 0.000 1.156 140 A HN 1.587 nan 8.150 nan 0.000 0.562 141 G N -0.330 108.562 108.800 0.153 0.000 4.276 141 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.178 141 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.178 141 G C 1.085 176.137 174.900 0.254 0.000 0.785 141 G CA 0.917 46.102 45.100 0.143 0.000 0.853 141 G HN 0.605 nan 8.290 nan 0.000 0.428 142 T N 0.412 115.147 114.554 0.302 0.000 2.814 142 T HA 0.341 4.691 4.350 -0.000 0.000 0.254 142 T C 2.145 177.112 174.700 0.446 0.000 1.037 142 T CA 2.906 65.247 62.100 0.402 0.000 1.143 142 T CB -0.493 68.572 68.868 0.328 0.000 0.866 142 T HN 1.790 nan 8.240 nan 0.000 0.431 143 A N -0.048 122.965 122.820 0.322 0.000 3.153 143 A HA -0.195 4.124 4.320 -0.000 0.000 0.265 143 A C 1.754 179.392 177.584 0.090 0.000 1.212 143 A CA 1.570 53.723 52.037 0.195 0.000 1.018 143 A CB -2.544 16.605 19.000 0.248 0.000 1.130 143 A HN 0.593 nan 8.150 nan 0.000 0.873 144 S N 0.411 116.217 115.700 0.176 0.000 2.547 144 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 144 S C 1.662 176.189 174.600 -0.123 0.000 0.980 144 S CA 1.071 59.337 58.200 0.109 0.000 0.941 144 S CB -0.236 63.118 63.200 0.256 0.000 0.763 144 S HN 0.936 nan 8.310 nan 0.000 0.532 145 E N 1.183 121.206 120.200 -0.295 0.000 2.481 145 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 145 E C 1.083 177.588 176.600 -0.159 0.000 1.047 145 E CA 0.440 56.587 56.400 -0.421 0.000 0.867 145 E CB -0.269 29.170 29.700 -0.435 0.000 0.858 145 E HN 0.692 nan 8.360 nan 0.000 0.513 146 M N -0.445 119.060 119.600 -0.158 0.000 2.268 146 M HA 0.258 4.738 4.480 -0.000 0.000 0.355 146 M C 0.222 176.339 176.300 -0.305 0.000 0.938 146 M CA -0.239 54.953 55.300 -0.179 0.000 1.025 146 M CB 0.526 32.984 32.600 -0.236 0.000 1.773 146 M HN -0.106 nan 8.290 nan 0.000 0.613 147 T N -0.363 114.001 114.554 -0.317 0.000 2.902 147 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 147 T C 0.595 175.019 174.700 -0.461 0.000 0.992 147 T CA -0.679 61.137 62.100 -0.474 0.000 1.015 147 T CB 1.245 69.875 68.868 -0.397 0.000 1.044 147 T HN 0.483 nan 8.240 nan 0.000 0.520 148 R N -0.263 119.787 120.500 -0.750 0.000 2.480 148 R HA 0.411 4.751 4.340 -0.000 0.000 0.277 148 R C -0.986 174.998 176.300 -0.525 0.000 1.008 148 R CA -0.522 55.204 56.100 -0.624 0.000 1.090 148 R CB -1.098 28.728 30.300 -0.789 0.000 1.234 148 R HN 0.427 nan 8.270 nan 0.000 0.549 149 F N -0.304 119.541 119.950 -0.174 0.000 2.458 149 F HA 0.519 5.046 4.527 -0.000 0.000 0.330 149 F C 0.092 175.853 175.800 -0.066 0.000 1.082 149 F CA -2.270 55.665 58.000 -0.108 0.000 0.995 149 F CB 1.604 40.563 39.000 -0.067 0.000 1.170 149 F HN -0.009 nan 8.300 nan 0.000 0.478 150 C N 5.631 125.031 119.300 0.167 0.000 2.478 150 C HA 0.661 5.121 4.460 -0.000 0.000 0.334 150 C C -0.631 174.392 174.990 0.055 0.000 1.106 150 C CA -0.732 58.336 59.018 0.083 0.000 1.363 150 C CB -1.076 26.693 27.740 0.048 0.000 1.941 150 C HN 0.671 nan 8.230 nan 0.000 0.436 151 I N 7.343 127.927 120.570 0.022 0.000 2.306 151 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 151 I C -0.187 175.906 176.117 -0.039 0.000 1.036 151 I CA -0.026 61.251 61.300 -0.038 0.000 1.221 151 I CB 0.695 38.625 38.000 -0.116 0.000 1.385 151 I HN 0.484 nan 8.210 nan 0.000 0.472 152 I N 5.215 125.769 120.570 -0.027 0.000 2.433 152 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 152 I C 0.244 176.340 176.117 -0.035 0.000 1.001 152 I CA -0.483 60.806 61.300 -0.020 0.000 1.119 152 I CB 2.121 40.124 38.000 0.005 0.000 1.289 152 I HN 0.445 nan 8.210 nan 0.000 0.438 153 T N 3.572 118.102 114.554 -0.039 0.000 2.870 153 T HA 0.041 4.391 4.350 -0.000 0.000 0.300 153 T C -0.194 174.488 174.700 -0.030 0.000 0.989 153 T CA 0.059 62.132 62.100 -0.045 0.000 1.139 153 T CB 0.497 69.341 68.868 -0.041 0.000 0.920 153 T HN 0.475 nan 8.240 nan 0.000 0.537 154 D N 2.346 122.724 120.400 -0.037 0.000 2.485 154 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 154 D C 1.073 177.342 176.300 -0.052 0.000 1.112 154 D CA -0.459 53.517 54.000 -0.039 0.000 0.911 154 D CB 0.545 41.320 40.800 -0.042 0.000 1.019 154 D HN 0.500 nan 8.370 nan 0.000 0.516 155 E N 1.515 121.697 120.200 -0.030 0.000 2.267 155 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 155 E C 1.798 178.315 176.600 -0.139 0.000 0.998 155 E CA 0.679 57.075 56.400 -0.007 0.000 0.830 155 E CB 0.297 30.010 29.700 0.023 0.000 0.751 155 E HN 0.390 nan 8.360 nan 0.000 0.491 156 V N 0.895 120.717 119.914 -0.154 0.000 2.307 156 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 156 V C 1.887 177.754 176.094 -0.378 0.000 1.045 156 V CA 1.830 64.005 62.300 -0.208 0.000 1.024 156 V CB -0.290 31.466 31.823 -0.111 0.000 0.651 156 V HN 0.187 nan 8.190 nan 0.000 0.449 157 R N -1.888 118.437 120.500 -0.292 0.000 2.432 157 R HA 0.219 4.559 4.340 -0.000 0.000 0.260 157 R C 0.301 176.515 176.300 -0.143 0.000 0.935 157 R CA -0.136 55.828 56.100 -0.227 0.000 1.080 157 R CB 0.180 30.445 30.300 -0.058 0.000 1.155 157 R HN 0.551 nan 8.270 nan 0.000 0.531 158 H N -1.351 117.737 119.070 0.031 0.000 2.861 158 H HA -0.129 4.427 4.556 0.000 0.000 0.289 158 H C -0.747 174.482 175.328 -0.166 0.000 1.176 158 H CA 0.780 56.831 56.048 0.006 0.000 1.146 158 H CB -2.090 27.789 29.762 0.195 0.000 1.330 158 H HN -0.011 nan 8.280 nan 0.000 0.379 159 V N 0.597 120.481 119.914 -0.050 0.000 2.577 159 V HA 0.206 4.326 4.120 -0.000 0.000 0.303 159 V C 0.574 176.619 176.094 -0.082 0.000 1.042 159 V CA -1.136 61.100 62.300 -0.107 0.000 0.872 159 V CB 2.531 34.376 31.823 0.037 0.000 0.998 159 V HN 0.098 nan 8.190 nan 0.000 0.423 160 K N 4.661 124.991 120.400 -0.116 0.000 2.401 160 K HA 0.451 4.771 4.320 -0.000 0.000 0.278 160 K C -0.396 176.168 176.600 -0.060 0.000 1.018 160 K CA 0.131 56.357 56.287 -0.102 0.000 0.981 160 K CB 0.572 32.972 32.500 -0.167 0.000 0.933 160 K HN 0.555 nan 8.250 nan 0.000 0.477 161 M N 1.700 121.273 119.600 -0.045 0.000 2.409 161 M HA 0.372 4.852 4.480 -0.000 0.000 0.329 161 M C -0.328 175.961 176.300 -0.019 0.000 1.180 161 M CA -0.693 54.596 55.300 -0.019 0.000 1.053 161 M CB 1.892 34.489 32.600 -0.005 0.000 1.586 161 M HN 0.619 nan 8.290 nan 0.000 0.461 162 A N 3.559 126.378 122.820 -0.001 0.000 2.285 162 A HA 0.705 5.025 4.320 -0.000 0.000 0.310 162 A C -0.710 176.901 177.584 0.045 0.000 1.266 162 A CA -0.627 51.414 52.037 0.006 0.000 0.832 162 A CB 0.275 19.264 19.000 -0.018 0.000 1.163 162 A HN 0.868 nan 8.150 nan 0.000 0.499 163 I N 3.517 124.130 120.570 0.070 0.000 2.307 163 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 163 I C -0.638 175.543 176.117 0.106 0.000 1.021 163 I CA -0.563 60.790 61.300 0.088 0.000 1.224 163 I CB 1.544 39.597 38.000 0.089 0.000 1.376 163 I HN 0.291 nan 8.210 nan 0.000 0.470 164 V N 5.455 125.423 119.914 0.089 0.000 2.311 164 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 164 V C -0.486 175.564 176.094 -0.074 0.000 1.022 164 V CA -0.230 62.110 62.300 0.068 0.000 0.830 164 V CB 1.108 32.995 31.823 0.107 0.000 1.012 164 V HN 0.638 nan 8.190 nan 0.000 0.452 165 D N 3.640 123.937 120.400 -0.172 0.000 2.931 165 D HA 0.228 4.868 4.640 -0.000 0.000 0.215 165 D C 1.119 177.242 176.300 -0.296 0.000 1.297 165 D CA -0.673 53.200 54.000 -0.212 0.000 0.892 165 D CB 1.862 42.601 40.800 -0.102 0.000 1.642 165 D HN 0.448 nan 8.370 nan 0.000 0.560 166 R N 2.787 123.068 120.500 -0.365 0.000 2.249 166 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 166 R C 0.601 176.844 176.300 -0.095 0.000 1.121 166 R CA 1.112 57.041 56.100 -0.286 0.000 0.997 166 R CB -0.518 29.702 30.300 -0.134 0.000 0.867 166 R HN 0.566 nan 8.270 nan 0.000 0.465 167 H N 0.727 119.726 119.070 -0.120 0.000 2.547 167 H HA 0.028 4.584 4.556 -0.000 0.000 0.272 167 H C 1.862 177.126 175.328 -0.106 0.000 0.989 167 H CA 0.651 56.644 56.048 -0.092 0.000 1.214 167 H CB 0.570 30.283 29.762 -0.081 0.000 1.389 167 H HN 0.207 nan 8.280 nan 0.000 0.577 168 V N -2.011 117.891 119.914 -0.020 0.000 3.506 168 V HA 0.065 4.184 4.120 -0.000 0.000 0.263 168 V C 0.845 176.892 176.094 -0.078 0.000 1.203 168 V CA 0.009 62.276 62.300 -0.055 0.000 1.133 168 V CB 0.003 31.785 31.823 -0.069 0.000 0.802 168 V HN 0.036 nan 8.190 nan 0.000 0.459 169 T N 4.331 118.820 114.554 -0.108 0.000 2.867 169 T HA 0.228 4.578 4.350 -0.000 0.000 0.297 169 T C -2.197 172.465 174.700 -0.063 0.000 0.989 169 T CA 0.063 62.086 62.100 -0.129 0.000 1.159 169 T CB 0.672 69.446 68.868 -0.156 0.000 0.928 169 T HN 0.408 nan 8.240 nan 0.000 0.538 170 P HA 0.145 nan 4.420 nan 0.000 0.269 170 P C 0.740 178.064 177.300 0.040 0.000 1.209 170 P CA -0.367 62.735 63.100 0.004 0.000 0.776 170 P CB 0.494 32.190 31.700 -0.006 0.000 0.876 171 M N 2.315 121.972 119.600 0.096 0.000 2.254 171 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 171 M C -0.122 176.275 176.300 0.162 0.000 1.066 171 M CA 1.523 56.914 55.300 0.152 0.000 1.123 171 M CB 0.183 32.887 32.600 0.173 0.000 1.388 171 M HN 0.058 nan 8.290 nan 0.000 0.425 172 V N -0.499 119.499 119.914 0.139 0.000 2.851 172 V HA 0.484 4.604 4.120 -0.000 0.000 0.307 172 V C -0.869 175.285 176.094 0.100 0.000 1.129 172 V CA -0.942 61.435 62.300 0.128 0.000 0.932 172 V CB 1.970 33.878 31.823 0.141 0.000 1.024 172 V HN 0.292 nan 8.190 nan 0.000 0.426 173 S N 3.008 118.759 115.700 0.086 0.000 2.532 173 S HA 0.915 5.385 4.470 -0.000 0.000 0.301 173 S C -1.018 173.607 174.600 0.042 0.000 1.083 173 S CA -0.721 57.519 58.200 0.067 0.000 1.025 173 S CB 2.028 65.308 63.200 0.133 0.000 1.056 173 S HN 0.583 nan 8.310 nan 0.000 0.494 174 V N 2.772 122.706 119.914 0.034 0.000 2.531 174 V HA 0.538 4.658 4.120 -0.000 0.000 0.301 174 V C -0.763 175.336 176.094 0.007 0.000 1.034 174 V CA -0.773 61.535 62.300 0.013 0.000 0.865 174 V CB 1.798 33.643 31.823 0.037 0.000 0.995 174 V HN 0.989 nan 8.190 nan 0.000 0.424 175 N N 2.840 121.511 118.700 -0.048 0.000 2.762 175 N HA 0.202 4.942 4.740 -0.000 0.000 0.252 175 N C -1.339 174.119 175.510 -0.086 0.000 1.269 175 N CA -0.340 52.677 53.050 -0.056 0.000 0.799 175 N CB 1.379 39.801 38.487 -0.108 0.000 1.173 175 N HN 0.700 nan 8.380 nan 0.000 0.516 176 D N 2.247 122.627 120.400 -0.034 0.000 2.359 176 D HA 0.188 4.828 4.640 -0.000 0.000 0.230 176 D C -1.297 174.994 176.300 -0.015 0.000 1.118 176 D CA -1.971 52.011 54.000 -0.030 0.000 0.844 176 D CB 1.808 42.605 40.800 -0.005 0.000 1.059 176 D HN 0.204 nan 8.370 nan 0.000 0.493 177 P HA -0.151 nan 4.420 nan 0.000 0.223 177 P C 1.587 178.894 177.300 0.011 0.000 1.144 177 P CA 0.230 63.329 63.100 -0.002 0.000 0.783 177 P CB 0.611 32.311 31.700 0.000 0.000 0.771 178 L N -1.069 120.160 121.223 0.009 0.000 2.131 178 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 178 L C 2.319 179.199 176.870 0.017 0.000 1.092 178 L CA 1.473 56.321 54.840 0.014 0.000 0.759 178 L CB -1.608 40.459 42.059 0.013 0.000 0.903 178 L HN -0.053 nan 8.230 nan 0.000 0.435 179 L N -1.583 119.652 121.223 0.019 0.000 2.599 179 L HA 0.016 4.356 4.340 -0.000 0.000 0.230 179 L C 1.811 178.698 176.870 0.028 0.000 1.141 179 L CA 1.094 55.949 54.840 0.024 0.000 0.877 179 L CB -0.351 41.725 42.059 0.030 0.000 1.009 179 L HN 0.267 nan 8.230 nan 0.000 0.447 180 M N -2.405 117.210 119.600 0.026 0.000 2.421 180 M HA 0.044 4.524 4.480 -0.000 0.000 0.258 180 M C 1.952 178.266 176.300 0.024 0.000 1.122 180 M CA 0.281 55.599 55.300 0.030 0.000 1.078 180 M CB 0.191 32.812 32.600 0.035 0.000 1.380 180 M HN 0.107 nan 8.290 nan 0.000 0.499 181 V N -1.579 118.347 119.914 0.020 0.000 2.660 181 V HA -0.090 4.030 4.120 -0.000 0.000 0.257 181 V C 1.846 177.947 176.094 0.011 0.000 1.088 181 V CA 2.130 64.439 62.300 0.016 0.000 1.106 181 V CB -2.003 29.828 31.823 0.014 0.000 0.686 181 V HN 0.506 nan 8.190 nan 0.000 0.481 182 G N -0.725 108.082 108.800 0.011 0.000 2.650 182 G HA2 0.095 4.055 3.960 -0.000 0.000 0.214 182 G HA3 0.095 4.055 3.960 -0.000 0.000 0.214 182 G C 0.757 175.657 174.900 -0.000 0.000 1.136 182 G CA -0.184 44.919 45.100 0.005 0.000 0.789 182 G HN 0.519 nan 8.290 nan 0.000 0.536 183 M N 2.611 122.215 119.600 0.006 0.000 2.268 183 M HA 0.157 4.636 4.480 -0.000 0.000 0.349 183 M C -1.907 174.388 176.300 -0.008 0.000 1.485 183 M CA -1.111 54.190 55.300 0.001 0.000 1.094 183 M CB 0.793 33.401 32.600 0.013 0.000 1.843 183 M HN -0.038 nan 8.290 nan 0.000 0.460 184 P HA 0.047 nan 4.420 nan 0.000 0.272 184 P C 0.015 177.303 177.300 -0.019 0.000 1.223 184 P CA -0.173 62.912 63.100 -0.025 0.000 0.784 184 P CB 0.733 32.407 31.700 -0.042 0.000 0.923 185 K N 1.773 122.163 120.400 -0.018 0.000 2.163 185 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 185 K C 2.004 178.593 176.600 -0.018 0.000 1.048 185 K CA 2.377 58.655 56.287 -0.015 0.000 0.928 185 K CB -1.062 31.429 32.500 -0.016 0.000 0.716 185 K HN 0.669 nan 8.250 nan 0.000 0.459 186 G N 0.856 109.641 108.800 -0.025 0.000 2.422 186 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 186 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 186 G C 1.348 176.234 174.900 -0.024 0.000 1.140 186 G CA 0.650 45.733 45.100 -0.028 0.000 0.775 186 G HN 0.318 nan 8.290 nan 0.000 0.545 187 L N 1.483 122.695 121.223 -0.019 0.000 2.209 187 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 187 L C 3.087 179.957 176.870 0.000 0.000 1.094 187 L CA 2.321 57.156 54.840 -0.009 0.000 0.790 187 L CB -0.728 41.327 42.059 -0.006 0.000 0.932 187 L HN 0.312 nan 8.230 nan 0.000 0.447 188 T N -3.014 111.540 114.554 0.000 0.000 2.788 188 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 188 T C 1.822 176.524 174.700 0.003 0.000 1.044 188 T CA 1.096 63.201 62.100 0.009 0.000 1.139 188 T CB -0.696 68.177 68.868 0.009 0.000 0.867 188 T HN 0.314 nan 8.240 nan 0.000 0.454 189 A N 1.349 124.164 122.820 -0.009 0.000 1.935 189 A HA 0.615 4.935 4.320 -0.000 0.000 0.214 189 A C 2.751 180.316 177.584 -0.032 0.000 1.178 189 A CA 1.224 53.250 52.037 -0.018 0.000 0.640 189 A CB -1.131 17.855 19.000 -0.024 0.000 0.825 189 A HN 0.703 nan 8.150 nan 0.000 0.447 190 A N 0.006 122.806 122.820 -0.033 0.000 1.898 190 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 190 A C 2.443 180.000 177.584 -0.045 0.000 1.181 190 A CA 2.414 54.421 52.037 -0.049 0.000 0.620 190 A CB -1.231 17.745 19.000 -0.039 0.000 0.819 190 A HN 0.688 nan 8.150 nan 0.000 0.442 191 T N -3.028 111.519 114.554 -0.011 0.000 2.896 191 T HA 0.089 4.439 4.350 -0.000 0.000 0.263 191 T C 1.926 176.624 174.700 -0.004 0.000 1.050 191 T CA 1.456 63.563 62.100 0.012 0.000 1.140 191 T CB -0.801 68.098 68.868 0.051 0.000 0.877 191 T HN 0.366 nan 8.240 nan 0.000 0.457 192 G N 1.483 110.283 108.800 0.000 0.000 2.418 192 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 192 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 192 G C 1.618 176.504 174.900 -0.023 0.000 1.158 192 G CA 0.869 45.972 45.100 0.006 0.000 0.771 192 G HN 0.337 nan 8.290 nan 0.000 0.545 193 M N 0.682 120.252 119.600 -0.051 0.000 2.319 193 M HA 0.028 4.508 4.480 -0.000 0.000 0.265 193 M C 1.951 178.168 176.300 -0.139 0.000 1.068 193 M CA 0.962 56.217 55.300 -0.076 0.000 1.118 193 M CB -0.658 31.886 32.600 -0.094 0.000 1.395 193 M HN 0.231 nan 8.290 nan 0.000 0.435 194 D N 0.483 120.772 120.400 -0.185 0.000 2.144 194 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 194 D C 1.885 177.838 176.300 -0.580 0.000 0.978 194 D CA 1.541 55.338 54.000 -0.339 0.000 0.833 194 D CB 0.218 40.877 40.800 -0.236 0.000 0.961 194 D HN 0.234 nan 8.370 nan 0.000 0.470 195 A N 0.076 122.710 122.820 -0.311 0.000 1.898 195 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 195 A C 2.159 179.711 177.584 -0.053 0.000 1.181 195 A CA 1.245 53.182 52.037 -0.168 0.000 0.620 195 A CB -0.877 18.151 19.000 0.048 0.000 0.819 195 A HN 0.376 nan 8.150 nan 0.000 0.442 196 L N -0.202 121.013 121.223 -0.012 0.000 2.083 196 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 196 L C 2.415 179.402 176.870 0.196 0.000 1.083 196 L CA 2.664 57.568 54.840 0.105 0.000 0.752 196 L CB -0.899 41.236 42.059 0.127 0.000 0.899 196 L HN 0.362 nan 8.230 nan 0.000 0.433 197 T N -1.472 113.117 114.554 0.058 0.000 2.746 197 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 197 T C 1.637 176.470 174.700 0.221 0.000 1.039 197 T CA 1.832 64.002 62.100 0.118 0.000 1.142 197 T CB -0.520 68.341 68.868 -0.011 0.000 0.866 197 T HN 0.590 nan 8.240 nan 0.000 0.444 198 H N 0.719 119.836 119.070 0.079 0.000 2.353 198 H HA 0.029 4.585 4.556 -0.000 0.000 0.300 198 H C 2.634 178.035 175.328 0.123 0.000 1.090 198 H CA 0.785 56.803 56.048 -0.049 0.000 1.327 198 H CB -0.099 29.569 29.762 -0.157 0.000 1.383 198 H HN 0.376 nan 8.280 nan 0.000 0.508 199 A N 1.018 123.994 122.820 0.259 0.000 1.858 199 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 199 A C 2.031 179.689 177.584 0.123 0.000 1.190 199 A CA 1.396 53.524 52.037 0.152 0.000 0.617 199 A CB -0.899 18.118 19.000 0.029 0.000 0.827 199 A HN 0.270 nan 8.150 nan 0.000 0.443 200 F N 0.404 120.426 119.950 0.119 0.000 2.069 200 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 200 F C 2.582 178.474 175.800 0.152 0.000 1.113 200 F CA 2.072 60.144 58.000 0.120 0.000 1.214 200 F CB -0.291 38.753 39.000 0.072 0.000 0.978 200 F HN 0.314 nan 8.300 nan 0.000 0.474 201 E N -0.427 119.973 120.200 0.334 0.000 2.208 201 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 201 E C 2.309 179.022 176.600 0.188 0.000 0.988 201 E CA 0.810 57.344 56.400 0.223 0.000 0.828 201 E CB -0.288 29.514 29.700 0.169 0.000 0.763 201 E HN 0.390 nan 8.360 nan 0.000 0.478 202 A N 0.754 123.706 122.820 0.220 0.000 1.897 202 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 202 A C 1.955 179.651 177.584 0.187 0.000 1.181 202 A CA 0.966 53.127 52.037 0.207 0.000 0.620 202 A CB -0.635 18.516 19.000 0.252 0.000 0.821 202 A HN 0.301 nan 8.150 nan 0.000 0.443 203 Y N 0.980 121.327 120.300 0.078 0.000 2.352 203 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 203 Y C 2.481 178.414 175.900 0.055 0.000 1.136 203 Y CA 1.540 59.666 58.100 0.043 0.000 1.227 203 Y CB 0.030 38.482 38.460 -0.014 0.000 0.991 203 Y HN 0.304 nan 8.280 nan 0.000 0.545 204 S N -1.219 114.571 115.700 0.151 0.000 2.478 204 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 204 S C 0.915 175.520 174.600 0.008 0.000 1.008 204 S CA 0.396 58.642 58.200 0.076 0.000 0.928 204 S CB -0.290 62.997 63.200 0.145 0.000 0.781 204 S HN 0.333 nan 8.310 nan 0.000 0.518 205 S N 2.209 117.924 115.700 0.025 0.000 2.563 205 S HA 0.004 4.474 4.470 -0.000 0.000 0.284 205 S C 1.575 176.164 174.600 -0.020 0.000 1.331 205 S CA 0.428 58.635 58.200 0.011 0.000 1.047 205 S CB 0.699 63.925 63.200 0.045 0.000 0.859 205 S HN 0.538 nan 8.310 nan 0.000 0.514 206 T N 1.628 116.173 114.554 -0.016 0.000 3.118 206 T HA 0.174 4.524 4.350 -0.000 0.000 0.260 206 T C 1.055 175.750 174.700 -0.007 0.000 1.139 206 T CA 0.605 62.693 62.100 -0.020 0.000 1.085 206 T CB -0.178 68.681 68.868 -0.015 0.000 0.934 206 T HN 0.692 nan 8.240 nan 0.000 0.518 207 A N 0.511 123.336 122.820 0.009 0.000 2.465 207 A HA 0.808 5.128 4.320 -0.000 0.000 0.255 207 A C 1.195 178.794 177.584 0.024 0.000 1.274 207 A CA -0.127 51.924 52.037 0.023 0.000 0.920 207 A CB -0.492 18.535 19.000 0.045 0.000 1.033 207 A HN 0.710 nan 8.150 nan 0.000 0.516 208 A N 0.540 123.360 122.820 -0.001 0.000 2.466 208 A HA 0.525 4.845 4.320 -0.000 0.000 0.238 208 A C 0.799 178.379 177.584 -0.005 0.000 1.074 208 A CA 0.841 52.874 52.037 -0.008 0.000 0.774 208 A CB -0.117 18.832 19.000 -0.084 0.000 1.015 208 A HN 0.963 nan 8.150 nan 0.000 0.498 209 T N -1.451 113.114 114.554 0.019 0.000 2.864 209 T HA 0.641 4.991 4.350 -0.000 0.000 0.289 209 T C -2.469 172.241 174.700 0.016 0.000 1.082 209 T CA -1.455 60.655 62.100 0.018 0.000 1.009 209 T CB 1.441 70.335 68.868 0.043 0.000 1.234 209 T HN 0.191 nan 8.240 nan 0.000 0.526 210 P HA 0.070 nan 4.420 nan 0.000 0.216 210 P C 1.543 178.852 177.300 0.014 0.000 1.150 210 P CA 0.875 63.980 63.100 0.007 0.000 0.837 210 P CB -0.087 31.608 31.700 -0.008 0.000 0.786 211 I N -0.754 119.812 120.570 -0.006 0.000 2.202 211 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 211 I C 2.365 178.524 176.117 0.069 0.000 1.091 211 I CA 2.135 63.412 61.300 -0.038 0.000 1.368 211 I CB -1.375 36.509 38.000 -0.193 0.000 1.058 211 I HN 0.097 nan 8.210 nan 0.000 0.410 212 T N -2.154 112.486 114.554 0.143 0.000 2.867 212 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 212 T C 1.500 176.308 174.700 0.179 0.000 1.057 212 T CA 1.320 63.535 62.100 0.192 0.000 1.136 212 T CB -0.392 68.583 68.868 0.178 0.000 0.874 212 T HN 0.186 nan 8.240 nan 0.000 0.466 213 D N 2.073 122.568 120.400 0.158 0.000 2.097 213 D HA 0.054 4.694 4.640 -0.000 0.000 0.195 213 D C 2.527 178.962 176.300 0.225 0.000 0.989 213 D CA 1.559 55.719 54.000 0.268 0.000 0.827 213 D CB -0.760 40.159 40.800 0.198 0.000 0.966 213 D HN 0.564 nan 8.370 nan 0.000 0.456 214 A N 0.224 123.122 122.820 0.129 0.000 1.933 214 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 214 A C 2.515 180.145 177.584 0.076 0.000 1.175 214 A CA 1.423 53.507 52.037 0.078 0.000 0.628 214 A CB -0.865 18.160 19.000 0.041 0.000 0.814 214 A HN 0.365 nan 8.150 nan 0.000 0.444 215 C N -1.258 118.106 119.300 0.107 0.000 2.466 215 C HA 0.194 4.654 4.460 -0.000 0.000 0.278 215 C C 3.300 178.361 174.990 0.117 0.000 1.288 215 C CA 0.484 59.577 59.018 0.125 0.000 1.722 215 C CB -1.241 26.602 27.740 0.172 0.000 2.017 215 C HN 0.707 nan 8.230 nan 0.000 0.488 216 A N 0.311 123.211 122.820 0.133 0.000 1.902 216 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 216 A C 1.952 179.514 177.584 -0.035 0.000 1.181 216 A CA 1.497 53.595 52.037 0.103 0.000 0.623 216 A CB -0.503 18.614 19.000 0.194 0.000 0.818 216 A HN 0.438 nan 8.150 nan 0.000 0.443 217 L N -0.464 120.711 121.223 -0.079 0.000 2.072 217 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 217 L C 2.335 179.144 176.870 -0.101 0.000 1.079 217 L CA 2.168 56.892 54.840 -0.194 0.000 0.752 217 L CB -0.777 41.164 42.059 -0.197 0.000 0.906 217 L HN 0.386 nan 8.230 nan 0.000 0.436 218 K N 0.009 120.392 120.400 -0.028 0.000 2.057 218 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 218 K C 2.052 178.662 176.600 0.017 0.000 1.049 218 K CA 1.519 57.805 56.287 -0.001 0.000 0.931 218 K CB -0.458 32.060 32.500 0.030 0.000 0.714 218 K HN 0.205 nan 8.250 nan 0.000 0.440 219 A N 0.663 123.508 122.820 0.042 0.000 1.865 219 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 219 A C 2.411 180.010 177.584 0.024 0.000 1.191 219 A CA 2.364 54.443 52.037 0.071 0.000 0.623 219 A CB -1.267 17.798 19.000 0.109 0.000 0.826 219 A HN 0.431 nan 8.150 nan 0.000 0.444 220 A N -1.006 121.787 122.820 -0.045 0.000 1.972 220 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 220 A C 2.467 180.017 177.584 -0.057 0.000 1.169 220 A CA 2.196 54.179 52.037 -0.090 0.000 0.635 220 A CB -0.854 17.990 19.000 -0.260 0.000 0.810 220 A HN 0.601 nan 8.150 nan 0.000 0.446 221 S N -0.880 114.787 115.700 -0.055 0.000 2.368 221 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 221 S C 2.063 176.660 174.600 -0.005 0.000 1.029 221 S CA 1.643 59.822 58.200 -0.036 0.000 0.988 221 S CB -0.392 62.784 63.200 -0.040 0.000 0.838 221 S HN 0.554 nan 8.310 nan 0.000 0.462 222 M N 0.362 119.970 119.600 0.014 0.000 2.254 222 M HA 0.085 4.565 4.480 -0.000 0.000 0.265 222 M C 1.978 178.303 176.300 0.042 0.000 1.066 222 M CA 1.089 56.409 55.300 0.034 0.000 1.123 222 M CB -0.356 32.280 32.600 0.060 0.000 1.388 222 M HN 0.330 nan 8.290 nan 0.000 0.425 223 I N 0.211 120.807 120.570 0.042 0.000 2.252 223 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 223 I C 2.702 178.839 176.117 0.034 0.000 1.102 223 I CA 1.070 62.397 61.300 0.045 0.000 1.385 223 I CB -0.485 37.545 38.000 0.050 0.000 1.064 223 I HN 0.234 nan 8.210 nan 0.000 0.414 224 A N 0.889 123.725 122.820 0.026 0.000 1.933 224 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 224 A C 2.193 179.789 177.584 0.020 0.000 1.175 224 A CA 1.570 53.621 52.037 0.024 0.000 0.628 224 A CB -0.369 18.641 19.000 0.016 0.000 0.814 224 A HN 0.366 nan 8.150 nan 0.000 0.444 225 K N -0.909 119.502 120.400 0.018 0.000 2.400 225 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 225 K C 0.730 177.343 176.600 0.022 0.000 1.033 225 K CA 0.640 56.937 56.287 0.017 0.000 1.021 225 K CB 0.133 32.641 32.500 0.013 0.000 0.808 225 K HN 0.444 nan 8.250 nan 0.000 0.505 226 N N -0.166 118.551 118.700 0.029 0.000 2.430 226 N HA -0.013 4.727 4.740 -0.000 0.000 0.235 226 N C 1.446 176.974 175.510 0.031 0.000 1.108 226 N CA 0.055 53.125 53.050 0.033 0.000 0.834 226 N CB 0.158 38.672 38.487 0.045 0.000 1.430 226 N HN -0.047 nan 8.380 nan 0.000 0.463 227 L N 3.077 124.319 121.223 0.031 0.000 2.010 227 L HA -0.211 4.129 4.340 -0.000 0.000 0.219 227 L C 1.997 178.877 176.870 0.018 0.000 1.077 227 L CA 1.999 56.854 54.840 0.026 0.000 0.773 227 L CB -0.585 41.488 42.059 0.024 0.000 0.892 227 L HN 0.025 nan 8.230 nan 0.000 0.436 228 K N -1.416 118.993 120.400 0.015 0.000 2.015 228 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 228 K C 1.887 178.493 176.600 0.010 0.000 1.052 228 K CA 2.367 58.660 56.287 0.010 0.000 0.937 228 K CB -0.815 31.691 32.500 0.009 0.000 0.719 228 K HN 0.418 nan 8.250 nan 0.000 0.446 229 T N 0.990 115.552 114.554 0.013 0.000 2.737 229 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 229 T C 1.962 176.671 174.700 0.015 0.000 1.040 229 T CA 1.481 63.589 62.100 0.013 0.000 1.142 229 T CB -0.333 68.545 68.868 0.016 0.000 0.861 229 T HN 0.397 nan 8.240 nan 0.000 0.456 230 A N 0.167 122.998 122.820 0.019 0.000 1.969 230 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 230 A C 2.637 180.229 177.584 0.013 0.000 1.169 230 A CA 1.274 53.323 52.037 0.020 0.000 0.635 230 A CB -1.083 17.933 19.000 0.027 0.000 0.810 230 A HN 0.635 nan 8.150 nan 0.000 0.445 231 C N -0.551 118.754 119.300 0.009 0.000 2.475 231 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 231 C C 2.074 177.065 174.990 0.000 0.000 1.322 231 C CA 0.810 59.830 59.018 0.003 0.000 1.734 231 C CB -0.836 26.904 27.740 -0.001 0.000 2.005 231 C HN 0.589 nan 8.230 nan 0.000 0.495 232 D N 0.238 120.639 120.400 0.002 0.000 2.277 232 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 232 D C 0.616 176.917 176.300 0.002 0.000 0.962 232 D CA 1.134 55.135 54.000 0.001 0.000 0.865 232 D CB -0.224 40.577 40.800 0.002 0.000 0.939 232 D HN 0.450 nan 8.370 nan 0.000 0.510 233 N N -0.183 118.520 118.700 0.005 0.000 2.701 233 N HA 0.094 4.834 4.740 -0.000 0.000 0.258 233 N C 0.684 176.199 175.510 0.008 0.000 1.262 233 N CA -0.163 52.890 53.050 0.005 0.000 0.780 233 N CB 1.139 39.630 38.487 0.007 0.000 1.380 233 N HN -0.093 nan 8.380 nan 0.000 0.548 234 G N 1.414 110.218 108.800 0.006 0.000 2.653 234 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.212 234 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.212 234 G C 1.103 176.009 174.900 0.011 0.000 1.138 234 G CA 0.698 45.803 45.100 0.008 0.000 0.782 234 G HN 0.370 nan 8.290 nan 0.000 0.535 235 K N -0.142 120.264 120.400 0.010 0.000 2.360 235 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 235 K C 0.302 176.911 176.600 0.015 0.000 1.049 235 K CA -0.286 56.008 56.287 0.012 0.000 1.049 235 K CB 0.453 32.959 32.500 0.009 0.000 0.881 235 K HN 0.201 nan 8.250 nan 0.000 0.542 236 D N 1.070 121.479 120.400 0.016 0.000 2.357 236 D HA -0.048 4.592 4.640 -0.000 0.000 0.265 236 D C 1.093 177.408 176.300 0.025 0.000 1.334 236 D CA 0.122 54.133 54.000 0.019 0.000 0.984 236 D CB 0.374 41.186 40.800 0.019 0.000 1.077 236 D HN -0.139 nan 8.370 nan 0.000 0.514 237 M N 4.408 124.023 119.600 0.025 0.000 2.082 237 M HA -0.098 4.381 4.480 -0.000 0.000 0.258 237 M C -0.763 175.561 176.300 0.040 0.000 1.069 237 M CA 1.465 56.783 55.300 0.030 0.000 1.102 237 M CB -2.019 30.598 32.600 0.028 0.000 1.336 237 M HN 0.372 nan 8.290 nan 0.000 0.404 238 P HA -0.106 nan 4.420 nan 0.000 0.217 238 P C 1.225 178.557 177.300 0.054 0.000 1.148 238 P CA 2.012 65.140 63.100 0.047 0.000 0.828 238 P CB -0.162 31.558 31.700 0.034 0.000 0.783 239 A N -0.593 122.253 122.820 0.045 0.000 1.897 239 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 239 A C 2.229 179.846 177.584 0.056 0.000 1.181 239 A CA 1.146 53.211 52.037 0.046 0.000 0.620 239 A CB -0.748 18.273 19.000 0.034 0.000 0.821 239 A HN -0.031 nan 8.150 nan 0.000 0.443 240 R N 0.183 120.713 120.500 0.049 0.000 2.073 240 R HA -0.076 4.263 4.340 -0.000 0.000 0.234 240 R C 1.930 178.266 176.300 0.061 0.000 1.134 240 R CA 1.321 57.450 56.100 0.048 0.000 0.952 240 R CB -0.837 29.485 30.300 0.036 0.000 0.850 240 R HN 0.618 nan 8.270 nan 0.000 0.433 241 E N 0.599 120.842 120.200 0.072 0.000 2.085 241 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 241 E C 1.933 178.650 176.600 0.195 0.000 0.994 241 E CA 1.410 57.873 56.400 0.105 0.000 0.801 241 E CB -0.097 29.685 29.700 0.136 0.000 0.743 241 E HN 0.286 nan 8.360 nan 0.000 0.453 242 A N 1.207 124.132 122.820 0.175 0.000 1.877 242 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 242 A C 2.157 179.849 177.584 0.180 0.000 1.186 242 A CA 1.451 53.601 52.037 0.189 0.000 0.620 242 A CB -0.347 18.719 19.000 0.110 0.000 0.822 242 A HN 0.134 nan 8.150 nan 0.000 0.443 243 M N -0.381 119.295 119.600 0.126 0.000 2.279 243 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 243 M C 2.400 178.780 176.300 0.133 0.000 1.062 243 M CA 1.296 56.666 55.300 0.116 0.000 1.099 243 M CB -1.490 31.160 32.600 0.084 0.000 1.394 243 M HN 0.513 nan 8.290 nan 0.000 0.426 244 A N -0.731 122.152 122.820 0.106 0.000 1.855 244 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 244 A C 1.985 179.631 177.584 0.104 0.000 1.191 244 A CA 1.288 53.360 52.037 0.059 0.000 0.613 244 A CB -1.032 17.931 19.000 -0.062 0.000 0.829 244 A HN 0.377 nan 8.150 nan 0.000 0.442 245 Y N 0.095 120.462 120.300 0.111 0.000 2.165 245 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 245 Y C 2.974 178.986 175.900 0.187 0.000 1.155 245 Y CA 1.054 59.230 58.100 0.127 0.000 1.164 245 Y CB -0.673 37.830 38.460 0.073 0.000 0.978 245 Y HN 0.334 nan 8.280 nan 0.000 0.513 246 A N 0.324 123.329 122.820 0.310 0.000 1.883 246 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 246 A C 2.137 179.863 177.584 0.237 0.000 1.186 246 A CA 2.095 54.269 52.037 0.229 0.000 0.624 246 A CB -0.901 18.194 19.000 0.160 0.000 0.822 246 A HN 0.575 nan 8.150 nan 0.000 0.444 247 Q N -1.675 118.266 119.800 0.235 0.000 2.224 247 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 247 Q C 1.623 177.797 176.000 0.289 0.000 0.970 247 Q CA 1.871 57.823 55.803 0.249 0.000 0.865 247 Q CB -0.775 28.095 28.738 0.219 0.000 0.922 247 Q HN 0.559 nan 8.270 nan 0.000 0.445 248 F N 0.475 120.524 119.950 0.166 0.000 2.163 248 F HA 0.087 4.614 4.527 -0.000 0.000 0.297 248 F C 1.621 177.521 175.800 0.167 0.000 1.094 248 F CA 0.936 59.022 58.000 0.144 0.000 1.290 248 F CB 0.008 39.071 39.000 0.106 0.000 1.017 248 F HN 0.089 nan 8.300 nan 0.000 0.483 249 L N -0.072 121.369 121.223 0.363 0.000 2.042 249 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 249 L C 2.763 179.741 176.870 0.181 0.000 1.076 249 L CA 1.307 56.306 54.840 0.265 0.000 0.749 249 L CB -1.029 41.178 42.059 0.248 0.000 0.893 249 L HN 0.239 nan 8.230 nan 0.000 0.432 250 A N -0.027 122.926 122.820 0.221 0.000 1.940 250 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 250 A C 2.377 180.172 177.584 0.353 0.000 1.176 250 A CA 1.771 53.987 52.037 0.299 0.000 0.631 250 A CB -1.239 17.977 19.000 0.361 0.000 0.814 250 A HN 0.469 nan 8.150 nan 0.000 0.446 251 G N -0.706 108.202 108.800 0.179 0.000 2.402 251 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 251 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 251 G C 1.619 176.257 174.900 -0.436 0.000 1.162 251 G CA 1.119 46.111 45.100 -0.179 0.000 0.777 251 G HN 0.467 nan 8.290 nan 0.000 0.539 252 M N 0.771 120.189 119.600 -0.303 0.000 2.202 252 M HA -0.033 4.447 4.480 -0.000 0.000 0.262 252 M C 2.910 179.175 176.300 -0.058 0.000 1.063 252 M CA 1.388 56.586 55.300 -0.169 0.000 1.097 252 M CB -0.145 32.554 32.600 0.165 0.000 1.382 252 M HN 0.349 nan 8.290 nan 0.000 0.413 253 A N 0.457 123.304 122.820 0.046 0.000 1.843 253 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 253 A C 1.862 179.499 177.584 0.089 0.000 1.202 253 A CA 1.210 53.325 52.037 0.129 0.000 0.607 253 A CB -0.950 18.172 19.000 0.203 0.000 0.847 253 A HN 0.607 nan 8.150 nan 0.000 0.445 254 F N 0.916 120.869 119.950 0.005 0.000 2.407 254 F HA 0.004 4.531 4.527 0.000 0.000 0.299 254 F C 1.486 177.311 175.800 0.042 0.000 1.097 254 F CA 1.307 59.303 58.000 -0.007 0.000 1.422 254 F CB -0.674 38.269 39.000 -0.094 0.000 1.067 254 F HN 0.236 nan 8.300 nan 0.000 0.539 255 N N 0.998 119.220 118.700 -0.798 0.000 2.289 255 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 255 N C 1.212 176.514 175.510 -0.348 0.000 1.016 255 N CA 1.762 54.395 53.050 -0.695 0.000 0.872 255 N CB -0.389 37.574 38.487 -0.872 0.000 0.973 255 N HN 0.428 nan 8.380 nan 0.000 0.433 256 N N -0.951 117.601 118.700 -0.247 0.000 2.463 256 N HA 0.142 4.882 4.740 -0.000 0.000 0.183 256 N C 0.775 176.310 175.510 0.041 0.000 1.064 256 N CA 0.695 53.680 53.050 -0.109 0.000 0.879 256 N CB 0.189 38.534 38.487 -0.236 0.000 1.148 256 N HN 0.251 nan 8.380 nan 0.000 0.451 257 A N 0.338 123.202 122.820 0.074 0.000 2.267 257 A HA 0.328 4.648 4.320 -0.000 0.000 0.213 257 A C 0.855 178.509 177.584 0.118 0.000 1.192 257 A CA 0.277 52.372 52.037 0.097 0.000 0.851 257 A CB 0.258 19.319 19.000 0.101 0.000 0.881 257 A HN 0.128 nan 8.150 nan 0.000 0.494 258 S N -2.704 113.096 115.700 0.166 0.000 3.740 258 S HA -0.145 4.325 4.470 -0.000 0.000 0.637 258 S C 0.042 174.726 174.600 0.140 0.000 2.126 258 S CA 0.733 59.037 58.200 0.174 0.000 2.309 258 S CB -1.296 61.970 63.200 0.111 0.000 0.330 258 S HN 0.683 nan 8.310 nan 0.000 1.786 259 L N -0.003 121.249 121.223 0.048 0.000 2.867 259 L HA 0.881 5.221 4.340 -0.000 0.000 0.235 259 L C 1.295 178.185 176.870 0.033 0.000 2.007 259 L CA -0.155 54.684 54.840 -0.001 0.000 2.313 259 L CB 0.557 42.491 42.059 -0.208 0.000 2.475 259 L HN 0.947 nan 8.230 nan 0.000 0.585 260 G N -2.457 106.378 108.800 0.058 0.000 2.793 260 G HA2 0.206 4.166 3.960 -0.000 0.000 0.248 260 G HA3 0.206 4.166 3.960 -0.000 0.000 0.248 260 G C -0.551 174.484 174.900 0.225 0.000 1.198 260 G CA -0.228 44.929 45.100 0.095 0.000 0.865 260 G HN 0.195 nan 8.290 nan 0.000 0.534 261 Y N 0.257 120.589 120.300 0.055 0.000 2.352 261 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 261 Y C 3.118 178.995 175.900 -0.038 0.000 1.136 261 Y CA 0.867 58.979 58.100 0.019 0.000 1.227 261 Y CB -0.860 37.620 38.460 0.034 0.000 0.991 261 Y HN 0.065 nan 8.280 nan 0.000 0.545 262 V N -0.560 119.437 119.914 0.137 0.000 2.287 262 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 262 V C 1.997 178.008 176.094 -0.138 0.000 1.053 262 V CA 2.385 64.668 62.300 -0.027 0.000 1.027 262 V CB -0.714 31.100 31.823 -0.014 0.000 0.646 262 V HN 0.340 nan 8.190 nan 0.000 0.447 263 H N -0.102 118.874 119.070 -0.156 0.000 2.448 263 H HA 0.239 4.795 4.556 0.000 0.000 0.292 263 H C 2.189 177.257 175.328 -0.433 0.000 1.035 263 H CA 1.059 56.887 56.048 -0.366 0.000 1.349 263 H CB -0.388 29.122 29.762 -0.421 0.000 1.425 263 H HN 0.408 nan 8.280 nan 0.000 0.539 264 A N 0.016 122.802 122.820 -0.055 0.000 2.125 264 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 264 A C 1.941 179.535 177.584 0.016 0.000 1.156 264 A CA 1.460 53.500 52.037 0.006 0.000 0.671 264 A CB -0.389 18.678 19.000 0.111 0.000 0.794 264 A HN 0.344 nan 8.150 nan 0.000 0.459 265 M N -1.973 117.599 119.600 -0.046 0.000 2.940 265 M HA 0.198 4.678 4.480 -0.000 0.000 0.248 265 M C 2.439 178.750 176.300 0.019 0.000 1.379 265 M CA 0.846 56.128 55.300 -0.030 0.000 1.262 265 M CB -0.119 32.279 32.600 -0.337 0.000 1.201 265 M HN 0.265 nan 8.290 nan 0.000 0.553 266 A N 0.000 122.756 122.820 -0.107 0.000 2.032 266 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 266 A C 1.669 179.354 177.584 0.169 0.000 1.165 266 A CA 1.722 53.729 52.037 -0.051 0.000 0.645 266 A CB -1.480 17.380 19.000 -0.233 0.000 0.807 266 A HN 0.602 nan 8.150 nan 0.000 0.453 267 H N -1.217 117.899 119.070 0.076 0.000 2.521 267 H HA -0.083 4.473 4.556 -0.000 0.000 0.286 267 H C 1.912 177.255 175.328 0.025 0.000 1.034 267 H CA 0.800 56.900 56.048 0.088 0.000 1.278 267 H CB 0.287 30.104 29.762 0.092 0.000 1.386 267 H HN 0.522 nan 8.280 nan 0.000 0.567 268 Q N 0.474 120.397 119.800 0.204 0.000 2.163 268 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 268 Q C 2.467 178.555 176.000 0.146 0.000 0.954 268 Q CA 0.481 56.351 55.803 0.112 0.000 0.851 268 Q CB -0.137 28.792 28.738 0.319 0.000 0.928 268 Q HN 0.508 nan 8.270 nan 0.000 0.459 269 L N -0.159 121.247 121.223 0.306 0.000 2.141 269 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 269 L C 2.144 179.190 176.870 0.292 0.000 1.094 269 L CA 1.239 56.345 54.840 0.444 0.000 0.763 269 L CB -0.679 41.557 42.059 0.296 0.000 0.908 269 L HN 0.236 nan 8.230 nan 0.000 0.437 270 G N -0.662 108.227 108.800 0.148 0.000 2.623 270 G HA2 0.032 3.992 3.960 -0.000 0.000 0.214 270 G HA3 0.032 3.992 3.960 -0.000 0.000 0.214 270 G C 1.443 176.332 174.900 -0.020 0.000 1.138 270 G CA 0.562 45.714 45.100 0.088 0.000 0.794 270 G HN 0.436 nan 8.290 nan 0.000 0.535 271 G N 0.372 109.082 108.800 -0.149 0.000 2.518 271 G HA2 0.016 3.976 3.960 -0.000 0.000 0.213 271 G HA3 0.016 3.976 3.960 -0.000 0.000 0.213 271 G C 1.452 176.161 174.900 -0.320 0.000 1.226 271 G CA 0.648 45.557 45.100 -0.317 0.000 0.822 271 G HN 0.310 nan 8.290 nan 0.000 0.546 272 Y N 0.245 120.409 120.300 -0.226 0.000 2.109 272 Y HA 0.009 4.559 4.550 -0.000 0.000 0.285 272 Y C 2.656 178.325 175.900 -0.385 0.000 1.131 272 Y CA 0.964 58.806 58.100 -0.429 0.000 1.121 272 Y CB -1.042 36.950 38.460 -0.779 0.000 0.987 272 Y HN 0.248 nan 8.280 nan 0.000 0.495 273 Y N -0.195 120.186 120.300 0.135 0.000 2.561 273 Y HA -0.019 4.531 4.550 -0.000 0.000 0.291 273 Y C 1.208 177.131 175.900 0.039 0.000 1.141 273 Y CA 0.359 58.501 58.100 0.070 0.000 1.303 273 Y CB -0.895 37.608 38.460 0.072 0.000 1.015 273 Y HN 0.253 nan 8.280 nan 0.000 0.547 274 N N -0.152 118.618 118.700 0.116 0.000 2.725 274 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 274 N C -0.841 174.727 175.510 0.097 0.000 1.103 274 N CA 0.230 53.325 53.050 0.075 0.000 0.707 274 N CB -1.451 37.071 38.487 0.058 0.000 1.043 274 N HN 0.336 nan 8.380 nan 0.000 0.553 275 L N -0.296 121.007 121.223 0.134 0.000 2.472 275 L HA 0.379 4.719 4.340 -0.000 0.000 0.260 275 L C -1.406 175.511 176.870 0.079 0.000 1.209 275 L CA -1.612 53.289 54.840 0.102 0.000 0.817 275 L CB 0.147 42.271 42.059 0.108 0.000 1.106 275 L HN 0.073 nan 8.230 nan 0.000 0.479 276 P HA -0.001 nan 4.420 nan 0.000 0.268 276 P C -0.124 177.218 177.300 0.070 0.000 1.204 276 P CA 0.079 63.213 63.100 0.057 0.000 0.768 276 P CB 0.592 32.306 31.700 0.022 0.000 0.842 277 H N 3.233 122.309 119.070 0.010 0.000 2.321 277 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 277 H C 2.059 177.368 175.328 -0.031 0.000 1.087 277 H CA 2.602 58.658 56.048 0.013 0.000 1.319 277 H CB -0.680 29.114 29.762 0.054 0.000 1.379 277 H HN 0.514 nan 8.280 nan 0.000 0.501 278 G N 0.326 109.089 108.800 -0.062 0.000 2.511 278 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 278 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 278 G C 1.906 176.692 174.900 -0.189 0.000 1.218 278 G CA 2.390 47.401 45.100 -0.147 0.000 0.788 278 G HN 0.519 nan 8.290 nan 0.000 0.560 279 V N -0.390 119.449 119.914 -0.125 0.000 2.282 279 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 279 V C 2.770 178.758 176.094 -0.176 0.000 1.057 279 V CA 2.050 64.271 62.300 -0.131 0.000 1.032 279 V CB -1.653 30.115 31.823 -0.091 0.000 0.645 279 V HN 0.432 nan 8.190 nan 0.000 0.447 280 C N 1.076 120.269 119.300 -0.178 0.000 2.388 280 C HA -0.202 4.258 4.460 -0.000 0.000 0.277 280 C C 2.752 177.573 174.990 -0.282 0.000 1.210 280 C CA 2.131 61.028 59.018 -0.202 0.000 1.743 280 C CB -2.068 25.584 27.740 -0.147 0.000 2.047 280 C HN 0.743 nan 8.230 nan 0.000 0.458 281 N N 0.749 119.225 118.700 -0.374 0.000 2.104 281 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 281 N C 1.900 177.218 175.510 -0.319 0.000 1.024 281 N CA 1.301 54.095 53.050 -0.427 0.000 0.853 281 N CB -0.256 37.854 38.487 -0.628 0.000 1.008 281 N HN 0.543 nan 8.380 nan 0.000 0.424 282 A N 0.589 123.245 122.820 -0.273 0.000 1.884 282 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 282 A C 2.329 179.778 177.584 -0.225 0.000 1.197 282 A CA 1.814 53.723 52.037 -0.214 0.000 0.637 282 A CB -1.067 17.831 19.000 -0.170 0.000 0.827 282 A HN 0.255 nan 8.150 nan 0.000 0.450 283 V N -1.195 118.575 119.914 -0.239 0.000 2.788 283 V HA -0.006 4.114 4.120 -0.000 0.000 0.251 283 V C 2.038 177.906 176.094 -0.377 0.000 1.068 283 V CA 1.720 63.856 62.300 -0.273 0.000 1.090 283 V CB -0.016 31.665 31.823 -0.236 0.000 0.710 283 V HN 0.474 nan 8.190 nan 0.000 0.467 284 L N -0.387 120.627 121.223 -0.350 0.000 2.554 284 L HA 0.182 4.522 4.340 -0.000 0.000 0.226 284 L C 1.780 178.461 176.870 -0.316 0.000 1.137 284 L CA 1.365 55.983 54.840 -0.369 0.000 0.863 284 L CB -0.201 41.644 42.059 -0.357 0.000 0.985 284 L HN 0.404 nan 8.230 nan 0.000 0.451 285 L N 0.634 121.680 121.223 -0.295 0.000 1.988 285 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 285 L C -0.533 176.195 176.870 -0.236 0.000 1.071 285 L CA 1.860 56.553 54.840 -0.246 0.000 0.744 285 L CB -1.798 40.112 42.059 -0.249 0.000 0.893 285 L HN 0.109 nan 8.230 nan 0.000 0.433 286 P HA -0.212 nan 4.420 nan 0.000 0.218 286 P C 1.083 178.385 177.300 0.004 0.000 1.152 286 P CA 2.025 65.025 63.100 -0.168 0.000 0.857 286 P CB -0.263 31.338 31.700 -0.165 0.000 0.787 287 H N -1.897 117.118 119.070 -0.092 0.000 2.395 287 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 287 H C 1.756 177.081 175.328 -0.005 0.000 1.070 287 H CA 0.443 56.462 56.048 -0.048 0.000 1.356 287 H CB -0.256 29.467 29.762 -0.066 0.000 1.401 287 H HN -0.067 nan 8.280 nan 0.000 0.524 288 V N 1.319 121.288 119.914 0.091 0.000 2.515 288 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 288 V C 2.378 178.557 176.094 0.141 0.000 1.058 288 V CA 1.175 63.550 62.300 0.125 0.000 1.064 288 V CB -0.448 31.419 31.823 0.073 0.000 0.675 288 V HN 0.340 nan 8.190 nan 0.000 0.461 289 L N 0.382 121.621 121.223 0.027 0.000 2.017 289 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 289 L C 2.816 179.717 176.870 0.051 0.000 1.073 289 L CA 1.663 56.499 54.840 -0.007 0.000 0.745 289 L CB -0.896 41.067 42.059 -0.160 0.000 0.894 289 L HN 0.353 nan 8.230 nan 0.000 0.432 290 A N -0.686 122.175 122.820 0.067 0.000 1.948 290 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 290 A C 2.200 179.849 177.584 0.110 0.000 1.177 290 A CA 1.873 53.955 52.037 0.076 0.000 0.636 290 A CB -0.921 18.125 19.000 0.077 0.000 0.815 290 A HN 0.513 nan 8.150 nan 0.000 0.449 291 Y N 1.211 121.531 120.300 0.034 0.000 2.200 291 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 291 Y C 1.924 177.847 175.900 0.039 0.000 1.137 291 Y CA 2.023 60.153 58.100 0.049 0.000 1.163 291 Y CB -0.165 38.346 38.460 0.086 0.000 0.988 291 Y HN 0.330 nan 8.280 nan 0.000 0.518 292 N N 0.319 119.010 118.700 -0.015 0.000 2.457 292 N HA -0.011 4.729 4.740 -0.000 0.000 0.180 292 N C 1.825 177.288 175.510 -0.078 0.000 1.050 292 N CA 0.915 53.898 53.050 -0.111 0.000 0.906 292 N CB -0.490 37.996 38.487 -0.001 0.000 0.968 292 N HN 0.466 nan 8.380 nan 0.000 0.445 293 A N 0.823 123.626 122.820 -0.028 0.000 2.131 293 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 293 A C 2.295 179.860 177.584 -0.032 0.000 1.158 293 A CA 1.794 53.828 52.037 -0.005 0.000 0.665 293 A CB -0.598 18.412 19.000 0.016 0.000 0.795 293 A HN 0.433 nan 8.150 nan 0.000 0.460 294 S N -0.975 114.676 115.700 -0.083 0.000 2.406 294 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 294 S C 1.503 176.059 174.600 -0.074 0.000 1.020 294 S CA 1.329 59.480 58.200 -0.083 0.000 0.965 294 S CB -0.376 62.748 63.200 -0.127 0.000 0.798 294 S HN 0.283 nan 8.310 nan 0.000 0.488 295 V N 1.205 121.064 119.914 -0.091 0.000 3.263 295 V HA 0.212 4.332 4.120 -0.000 0.000 0.248 295 V C 1.274 177.346 176.094 -0.038 0.000 1.145 295 V CA 0.822 63.080 62.300 -0.070 0.000 1.107 295 V CB 0.621 32.387 31.823 -0.095 0.000 0.797 295 V HN 0.614 nan 8.190 nan 0.000 0.467 296 V N -2.763 117.139 119.914 -0.021 0.000 2.771 296 V HA 0.671 4.791 4.120 -0.000 0.000 0.355 296 V C 1.375 177.498 176.094 0.049 0.000 1.289 296 V CA 0.164 62.472 62.300 0.014 0.000 1.231 296 V CB -0.068 31.768 31.823 0.022 0.000 1.396 296 V HN 0.134 nan 8.190 nan 0.000 0.628 297 A N 1.639 124.480 122.820 0.035 0.000 1.940 297 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 297 A C 2.250 179.876 177.584 0.071 0.000 1.176 297 A CA 2.396 54.463 52.037 0.051 0.000 0.631 297 A CB -0.974 18.044 19.000 0.031 0.000 0.814 297 A HN 0.987 nan 8.150 nan 0.000 0.446 298 G N -0.645 108.191 108.800 0.060 0.000 2.418 298 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.217 298 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.217 298 G C 1.756 176.726 174.900 0.117 0.000 1.158 298 G CA 0.896 46.037 45.100 0.070 0.000 0.771 298 G HN 0.586 nan 8.290 nan 0.000 0.545 299 R N -0.323 120.264 120.500 0.145 0.000 2.148 299 R HA 0.202 4.542 4.340 -0.000 0.000 0.223 299 R C 2.510 179.006 176.300 0.327 0.000 1.088 299 R CA 0.298 56.575 56.100 0.294 0.000 0.985 299 R CB -0.269 30.138 30.300 0.178 0.000 0.880 299 R HN 0.332 nan 8.270 nan 0.000 0.451 300 L N 0.647 122.006 121.223 0.227 0.000 2.109 300 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 300 L C 2.568 179.534 176.870 0.161 0.000 1.086 300 L CA 1.198 56.185 54.840 0.246 0.000 0.760 300 L CB -0.355 41.837 42.059 0.221 0.000 0.910 300 L HN 0.138 nan 8.230 nan 0.000 0.437 301 K N 0.300 120.769 120.400 0.115 0.000 2.057 301 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 301 K C 1.629 178.245 176.600 0.026 0.000 1.049 301 K CA 1.629 57.958 56.287 0.070 0.000 0.931 301 K CB 0.035 32.570 32.500 0.059 0.000 0.714 301 K HN 0.218 nan 8.250 nan 0.000 0.440 302 D N 0.423 120.842 120.400 0.031 0.000 2.133 302 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 302 D C 1.940 178.112 176.300 -0.213 0.000 0.997 302 D CA 1.257 55.226 54.000 -0.051 0.000 0.840 302 D CB -0.231 40.588 40.800 0.032 0.000 0.947 302 D HN 0.081 nan 8.370 nan 0.000 0.452 303 V N 0.971 120.711 119.914 -0.290 0.000 2.358 303 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 303 V C 2.613 178.580 176.094 -0.213 0.000 1.047 303 V CA 1.937 63.980 62.300 -0.428 0.000 1.035 303 V CB -1.096 30.329 31.823 -0.664 0.000 0.658 303 V HN 0.230 nan 8.190 nan 0.000 0.452 304 G N 0.057 108.825 108.800 -0.054 0.000 2.440 304 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 304 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 304 G C 1.674 176.559 174.900 -0.025 0.000 1.154 304 G CA 1.296 46.404 45.100 0.012 0.000 0.767 304 G HN 0.382 nan 8.290 nan 0.000 0.552 305 V N 1.489 121.378 119.914 -0.041 0.000 2.407 305 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 305 V C 3.305 179.364 176.094 -0.059 0.000 1.055 305 V CA 1.994 64.271 62.300 -0.039 0.000 1.049 305 V CB -0.784 31.018 31.823 -0.035 0.000 0.662 305 V HN 0.488 nan 8.190 nan 0.000 0.455 306 A N -0.660 122.097 122.820 -0.104 0.000 1.969 306 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 306 A C 2.099 179.635 177.584 -0.079 0.000 1.169 306 A CA 1.752 53.722 52.037 -0.111 0.000 0.635 306 A CB -0.494 18.395 19.000 -0.186 0.000 0.810 306 A HN 0.525 nan 8.150 nan 0.000 0.445 307 M N -0.946 118.610 119.600 -0.072 0.000 2.722 307 M HA 0.129 4.609 4.480 -0.000 0.000 0.238 307 M C 1.331 177.622 176.300 -0.013 0.000 1.098 307 M CA 0.826 56.106 55.300 -0.033 0.000 1.062 307 M CB 0.025 32.621 32.600 -0.006 0.000 1.573 307 M HN 0.639 nan 8.290 nan 0.000 0.531 308 G N 0.423 109.212 108.800 -0.019 0.000 2.175 308 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 308 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 308 G C -0.222 174.676 174.900 -0.003 0.000 0.982 308 G CA -0.533 44.561 45.100 -0.009 0.000 0.641 308 G HN 0.284 nan 8.290 nan 0.000 0.527 309 L N 1.268 122.491 121.223 -0.000 0.000 2.380 309 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 309 L C 0.474 177.346 176.870 0.004 0.000 1.138 309 L CA -0.159 54.686 54.840 0.007 0.000 0.832 309 L CB 1.209 43.278 42.059 0.017 0.000 1.124 309 L HN 0.221 nan 8.230 nan 0.000 0.454 310 D N 4.091 124.494 120.400 0.006 0.000 2.494 310 D HA 0.295 4.935 4.640 -0.000 0.000 0.217 310 D C 0.545 176.850 176.300 0.008 0.000 1.153 310 D CA 0.110 54.113 54.000 0.005 0.000 0.954 310 D CB 0.110 40.913 40.800 0.004 0.000 1.034 310 D HN 0.480 nan 8.370 nan 0.000 0.518 311 I N -0.310 120.266 120.570 0.009 0.000 4.050 311 I HA 0.398 4.568 4.170 -0.000 0.000 0.328 311 I C 1.256 177.381 176.117 0.013 0.000 1.439 311 I CA -0.578 60.730 61.300 0.013 0.000 1.099 311 I CB 0.411 38.422 38.000 0.019 0.000 1.469 311 I HN 0.168 nan 8.210 nan 0.000 0.572 312 A N 1.886 124.712 122.820 0.009 0.000 2.024 312 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 312 A C 1.628 179.219 177.584 0.012 0.000 1.164 312 A CA 1.727 53.770 52.037 0.010 0.000 0.643 312 A CB -0.494 18.509 19.000 0.006 0.000 0.806 312 A HN 0.618 nan 8.150 nan 0.000 0.451 313 N N -0.783 117.923 118.700 0.011 0.000 2.203 313 N HA 0.248 4.988 4.740 -0.000 0.000 0.207 313 N C -0.050 175.467 175.510 0.012 0.000 1.130 313 N CA -0.021 53.035 53.050 0.011 0.000 0.861 313 N CB 0.359 38.851 38.487 0.009 0.000 1.005 313 N HN 0.390 nan 8.380 nan 0.000 0.507 314 L N 0.362 121.593 121.223 0.014 0.000 2.466 314 L HA 0.323 4.663 4.340 -0.000 0.000 0.257 314 L C 1.398 178.278 176.870 0.017 0.000 1.189 314 L CA -0.614 54.234 54.840 0.015 0.000 0.813 314 L CB 0.388 42.457 42.059 0.017 0.000 1.118 314 L HN 0.032 nan 8.230 nan 0.000 0.471 315 G N -0.180 108.629 108.800 0.016 0.000 2.614 315 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.239 315 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.239 315 G C 0.376 175.289 174.900 0.021 0.000 1.240 315 G CA -0.389 44.721 45.100 0.017 0.000 0.842 315 G HN 0.754 nan 8.290 nan 0.000 0.584 316 D N -0.111 120.302 120.400 0.023 0.000 2.149 316 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 316 D C 2.128 178.446 176.300 0.030 0.000 0.990 316 D CA 1.087 55.105 54.000 0.030 0.000 0.839 316 D CB 0.070 40.887 40.800 0.029 0.000 0.948 316 D HN 0.594 nan 8.370 nan 0.000 0.460 317 K N 0.848 121.262 120.400 0.022 0.000 2.026 317 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 317 K C 1.992 178.606 176.600 0.023 0.000 1.048 317 K CA 1.416 57.716 56.287 0.021 0.000 0.929 317 K CB 0.110 32.618 32.500 0.014 0.000 0.713 317 K HN 0.229 nan 8.250 nan 0.000 0.439 318 E N -0.988 119.225 120.200 0.022 0.000 2.158 318 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 318 E C 2.000 178.616 176.600 0.027 0.000 0.982 318 E CA 0.985 57.398 56.400 0.022 0.000 0.823 318 E CB -0.244 29.466 29.700 0.018 0.000 0.766 318 E HN 0.389 nan 8.360 nan 0.000 0.468 319 G N 1.600 110.418 108.800 0.031 0.000 2.408 319 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 319 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 319 G C 1.758 176.689 174.900 0.050 0.000 1.150 319 G CA 0.902 46.024 45.100 0.037 0.000 0.776 319 G HN 0.405 nan 8.290 nan 0.000 0.542 320 A N 0.655 123.507 122.820 0.053 0.000 1.858 320 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 320 A C 2.242 179.859 177.584 0.055 0.000 1.190 320 A CA 1.937 54.014 52.037 0.066 0.000 0.617 320 A CB -0.418 18.617 19.000 0.057 0.000 0.827 320 A HN 0.240 nan 8.150 nan 0.000 0.443 321 E N -0.077 120.146 120.200 0.039 0.000 2.110 321 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 321 E C 2.320 178.939 176.600 0.031 0.000 0.988 321 E CA 1.213 57.631 56.400 0.030 0.000 0.804 321 E CB -0.556 29.158 29.700 0.023 0.000 0.745 321 E HN 0.535 nan 8.360 nan 0.000 0.458 322 A N 0.300 123.140 122.820 0.034 0.000 1.940 322 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 322 A C 2.436 180.047 177.584 0.045 0.000 1.176 322 A CA 2.097 54.154 52.037 0.034 0.000 0.631 322 A CB -0.762 18.256 19.000 0.031 0.000 0.814 322 A HN 0.251 nan 8.150 nan 0.000 0.446 323 T N 0.158 114.751 114.554 0.065 0.000 2.770 323 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 323 T C 1.809 176.560 174.700 0.086 0.000 1.039 323 T CA 1.380 63.542 62.100 0.104 0.000 1.142 323 T CB -0.352 68.614 68.868 0.163 0.000 0.868 323 T HN 0.424 nan 8.240 nan 0.000 0.435 324 I N 1.046 121.640 120.570 0.040 0.000 2.226 324 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 324 I C 2.812 178.922 176.117 -0.012 0.000 1.100 324 I CA 1.149 62.435 61.300 -0.023 0.000 1.374 324 I CB -0.367 37.619 38.000 -0.023 0.000 1.057 324 I HN 0.189 nan 8.210 nan 0.000 0.413 325 Q N 1.331 121.136 119.800 0.010 0.000 2.135 325 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 325 Q C 2.158 178.163 176.000 0.009 0.000 0.981 325 Q CA 2.261 58.070 55.803 0.010 0.000 0.856 325 Q CB -0.357 28.390 28.738 0.015 0.000 0.902 325 Q HN 0.511 nan 8.270 nan 0.000 0.425 326 A N -0.806 122.028 122.820 0.023 0.000 1.933 326 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 326 A C 2.272 179.869 177.584 0.022 0.000 1.175 326 A CA 1.597 53.651 52.037 0.029 0.000 0.628 326 A CB -0.792 18.238 19.000 0.050 0.000 0.814 326 A HN 0.263 nan 8.150 nan 0.000 0.444 327 V N -0.033 119.889 119.914 0.012 0.000 2.295 327 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 327 V C 2.642 178.711 176.094 -0.042 0.000 1.049 327 V CA 2.367 64.655 62.300 -0.021 0.000 1.024 327 V CB -0.843 30.912 31.823 -0.114 0.000 0.648 327 V HN 0.548 nan 8.190 nan 0.000 0.447 328 R N 0.103 120.577 120.500 -0.043 0.000 2.083 328 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 328 R C 2.111 178.394 176.300 -0.027 0.000 1.137 328 R CA 1.962 58.037 56.100 -0.041 0.000 0.951 328 R CB -0.560 29.728 30.300 -0.020 0.000 0.851 328 R HN 0.539 nan 8.270 nan 0.000 0.434 329 D N 0.645 121.037 120.400 -0.013 0.000 2.144 329 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 329 D C 1.851 178.146 176.300 -0.010 0.000 0.984 329 D CA 0.879 54.875 54.000 -0.008 0.000 0.834 329 D CB -0.240 40.560 40.800 0.000 0.000 0.955 329 D HN 0.076 nan 8.370 nan 0.000 0.465 330 L N 0.879 122.098 121.223 -0.008 0.000 2.056 330 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 330 L C 2.122 178.980 176.870 -0.019 0.000 1.078 330 L CA 1.666 56.503 54.840 -0.006 0.000 0.749 330 L CB -0.695 41.368 42.059 0.007 0.000 0.901 330 L HN -0.031 nan 8.230 nan 0.000 0.433 331 A N -0.419 122.380 122.820 -0.035 0.000 1.877 331 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 331 A C 2.427 179.985 177.584 -0.045 0.000 1.186 331 A CA 1.780 53.786 52.037 -0.052 0.000 0.620 331 A CB -1.178 17.775 19.000 -0.079 0.000 0.822 331 A HN 0.562 nan 8.150 nan 0.000 0.443 332 A N 0.197 122.995 122.820 -0.037 0.000 1.968 332 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 332 A C 2.387 179.957 177.584 -0.022 0.000 1.169 332 A CA 1.965 53.984 52.037 -0.030 0.000 0.638 332 A CB -0.848 18.138 19.000 -0.024 0.000 0.812 332 A HN 1.000 nan 8.150 nan 0.000 0.446 333 S N 0.175 115.865 115.700 -0.018 0.000 2.507 333 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 333 S C 1.361 175.953 174.600 -0.013 0.000 0.988 333 S CA 1.070 59.263 58.200 -0.012 0.000 0.944 333 S CB -0.654 62.542 63.200 -0.007 0.000 0.762 333 S HN 0.878 nan 8.310 nan 0.000 0.526 334 I N -4.129 116.430 120.570 -0.018 0.000 4.154 334 I HA 0.634 4.804 4.170 -0.000 0.000 0.334 334 I C 1.247 177.350 176.117 -0.025 0.000 1.371 334 I CA -0.019 61.269 61.300 -0.019 0.000 1.110 334 I CB 0.208 38.197 38.000 -0.017 0.000 1.085 334 I HN 0.304 nan 8.210 nan 0.000 0.398 335 G N 1.922 110.705 108.800 -0.028 0.000 2.179 335 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 335 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 335 G C 0.140 175.014 174.900 -0.043 0.000 0.990 335 G CA -0.182 44.898 45.100 -0.032 0.000 0.646 335 G HN 0.241 nan 8.290 nan 0.000 0.517 336 I N 3.030 123.569 120.570 -0.051 0.000 2.880 336 I HA 0.112 4.282 4.170 -0.000 0.000 0.296 336 I C -0.073 176.002 176.117 -0.070 0.000 1.220 336 I CA -1.518 59.740 61.300 -0.068 0.000 1.435 336 I CB -0.507 37.443 38.000 -0.084 0.000 1.339 336 I HN 0.114 nan 8.210 nan 0.000 0.583 337 P HA 0.032 nan 4.420 nan 0.000 0.286 337 P C 0.100 177.353 177.300 -0.079 0.000 1.278 337 P CA 0.030 63.085 63.100 -0.075 0.000 0.785 337 P CB 0.697 32.346 31.700 -0.085 0.000 1.269 338 A N -1.094 121.684 122.820 -0.071 0.000 1.988 338 A HA 0.199 4.519 4.320 -0.000 0.000 0.201 338 A C 0.849 178.392 177.584 -0.069 0.000 1.410 338 A CA 0.611 52.613 52.037 -0.057 0.000 0.832 338 A CB -0.081 18.902 19.000 -0.028 0.000 0.981 338 A HN 0.566 nan 8.150 nan 0.000 0.492 339 N N -1.528 117.124 118.700 -0.081 0.000 2.853 339 N HA 0.345 5.085 4.740 -0.000 0.000 0.258 339 N C -0.382 175.012 175.510 -0.193 0.000 1.444 339 N CA -0.572 52.412 53.050 -0.110 0.000 0.837 339 N CB 1.022 39.495 38.487 -0.025 0.000 1.489 339 N HN 0.034 nan 8.380 nan 0.000 0.529 340 L N 0.874 121.882 121.223 -0.358 0.000 2.711 340 L HA 0.020 4.360 4.340 -0.000 0.000 0.242 340 L C 1.415 178.069 176.870 -0.360 0.000 1.153 340 L CA 0.690 55.240 54.840 -0.483 0.000 0.898 340 L CB -0.716 40.817 42.059 -0.876 0.000 1.044 340 L HN 0.526 nan 8.230 nan 0.000 0.437 341 T N -0.967 113.490 114.554 -0.161 0.000 2.939 341 T HA -0.070 4.280 4.350 -0.000 0.000 0.254 341 T C 1.621 176.294 174.700 -0.045 0.000 1.041 341 T CA 0.845 62.940 62.100 -0.009 0.000 1.142 341 T CB 0.075 68.980 68.868 0.062 0.000 0.874 341 T HN 0.413 nan 8.240 nan 0.000 0.452 342 E N 0.965 121.126 120.200 -0.065 0.000 2.347 342 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 342 E C 1.729 178.284 176.600 -0.074 0.000 1.008 342 E CA 0.302 56.667 56.400 -0.058 0.000 0.852 342 E CB 0.003 29.670 29.700 -0.055 0.000 0.783 342 E HN 0.275 nan 8.360 nan 0.000 0.505 343 L N -0.735 120.422 121.223 -0.110 0.000 2.068 343 L HA 0.039 4.379 4.340 -0.000 0.000 0.204 343 L C 1.880 178.680 176.870 -0.118 0.000 1.076 343 L CA 2.074 56.845 54.840 -0.115 0.000 0.753 343 L CB -0.760 41.207 42.059 -0.154 0.000 0.910 343 L HN 0.398 nan 8.230 nan 0.000 0.439 344 G N -1.959 106.745 108.800 -0.159 0.000 2.902 344 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.215 344 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.215 344 G C 0.371 175.082 174.900 -0.315 0.000 0.976 344 G CA 0.001 44.999 45.100 -0.170 0.000 0.794 344 G HN 0.529 nan 8.290 nan 0.000 0.557 345 A N 0.917 123.486 122.820 -0.420 0.000 2.354 345 A HA 0.701 5.021 4.320 -0.000 0.000 0.269 345 A C 0.110 177.732 177.584 0.063 0.000 1.109 345 A CA 0.076 51.819 52.037 -0.490 0.000 0.800 345 A CB 0.644 19.381 19.000 -0.437 0.000 1.045 345 A HN 0.088 nan 8.150 nan 0.000 0.489 346 K N 1.545 122.015 120.400 0.117 0.000 2.207 346 K HA 0.298 4.618 4.320 -0.000 0.000 0.255 346 K C 0.413 176.985 176.600 -0.047 0.000 0.941 346 K CA -0.691 55.674 56.287 0.130 0.000 0.825 346 K CB 1.769 34.279 32.500 0.017 0.000 1.119 346 K HN 0.710 nan 8.250 nan 0.000 0.430 347 K N 1.042 121.173 120.400 -0.447 0.000 2.281 347 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 347 K C 0.527 176.900 176.600 -0.379 0.000 1.046 347 K CA 1.348 57.143 56.287 -0.821 0.000 0.938 347 K CB 0.184 32.253 32.500 -0.719 0.000 0.737 347 K HN 0.417 nan 8.250 nan 0.000 0.458 348 E N 0.695 120.769 120.200 -0.210 0.000 2.512 348 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 348 E C -0.150 176.385 176.600 -0.108 0.000 1.083 348 E CA 0.727 57.046 56.400 -0.135 0.000 0.873 348 E CB 0.211 29.859 29.700 -0.086 0.000 0.897 348 E HN 0.294 nan 8.360 nan 0.000 0.514 349 D N -2.016 118.319 120.400 -0.109 0.000 2.520 349 D HA 0.047 4.687 4.640 -0.000 0.000 0.223 349 D C 1.226 177.440 176.300 -0.143 0.000 1.186 349 D CA -0.044 53.915 54.000 -0.069 0.000 0.821 349 D CB 0.649 41.497 40.800 0.081 0.000 1.072 349 D HN -0.069 nan 8.370 nan 0.000 0.518 350 V N 1.720 121.501 119.914 -0.223 0.000 2.252 350 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 350 V C -0.621 175.303 176.094 -0.284 0.000 1.056 350 V CA 1.924 64.021 62.300 -0.337 0.000 1.022 350 V CB -1.171 30.483 31.823 -0.282 0.000 0.641 350 V HN 0.182 nan 8.190 nan 0.000 0.445 351 P HA -0.154 nan 4.420 nan 0.000 0.218 351 P C 1.805 179.058 177.300 -0.079 0.000 1.148 351 P CA 1.212 64.247 63.100 -0.108 0.000 0.822 351 P CB -0.037 31.612 31.700 -0.084 0.000 0.784 352 L N -1.690 119.473 121.223 -0.100 0.000 2.270 352 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 352 L C 1.965 178.836 176.870 0.001 0.000 1.104 352 L CA 1.444 56.248 54.840 -0.061 0.000 0.804 352 L CB -0.910 41.042 42.059 -0.177 0.000 0.937 352 L HN -0.116 nan 8.230 nan 0.000 0.450 353 L N -1.056 120.108 121.223 -0.098 0.000 2.095 353 L HA -0.012 4.328 4.340 -0.000 0.000 0.204 353 L C 2.634 179.549 176.870 0.074 0.000 1.080 353 L CA 0.907 55.730 54.840 -0.028 0.000 0.759 353 L CB -0.878 40.952 42.059 -0.382 0.000 0.914 353 L HN 0.278 nan 8.230 nan 0.000 0.439 354 A N 0.275 123.066 122.820 -0.048 0.000 1.902 354 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 354 A C 1.881 179.515 177.584 0.084 0.000 1.181 354 A CA 2.156 54.238 52.037 0.075 0.000 0.623 354 A CB -0.682 18.328 19.000 0.018 0.000 0.818 354 A HN 0.476 nan 8.150 nan 0.000 0.443 355 D N -0.893 119.559 120.400 0.087 0.000 2.120 355 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 355 D C 1.633 177.981 176.300 0.080 0.000 0.994 355 D CA 2.053 56.095 54.000 0.070 0.000 0.838 355 D CB -0.350 40.498 40.800 0.080 0.000 0.976 355 D HN 0.587 nan 8.370 nan 0.000 0.447 356 H N -0.492 118.631 119.070 0.087 0.000 2.489 356 H HA 0.133 4.689 4.556 0.000 0.000 0.293 356 H C 1.903 177.292 175.328 0.101 0.000 1.066 356 H CA 1.056 57.172 56.048 0.112 0.000 1.305 356 H CB -0.433 29.439 29.762 0.185 0.000 1.386 356 H HN 0.269 nan 8.280 nan 0.000 0.551 357 A N 0.844 123.795 122.820 0.218 0.000 1.851 357 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 357 A C 2.188 179.806 177.584 0.058 0.000 1.195 357 A CA 1.517 53.637 52.037 0.137 0.000 0.622 357 A CB -0.921 18.149 19.000 0.117 0.000 0.831 357 A HN 0.389 nan 8.150 nan 0.000 0.444 358 L N -0.921 120.312 121.223 0.018 0.000 2.549 358 L HA -0.146 4.194 4.340 -0.000 0.000 0.230 358 L C 2.057 178.957 176.870 0.049 0.000 1.162 358 L CA 1.104 55.956 54.840 0.019 0.000 0.834 358 L CB -0.324 41.740 42.059 0.009 0.000 0.947 358 L HN 0.402 nan 8.230 nan 0.000 0.452 359 K N -0.718 119.711 120.400 0.050 0.000 2.379 359 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 359 K C 0.313 176.955 176.600 0.071 0.000 1.031 359 K CA -0.140 56.170 56.287 0.038 0.000 1.037 359 K CB 0.108 32.602 32.500 -0.010 0.000 0.824 359 K HN 0.130 nan 8.250 nan 0.000 0.516 360 D N 0.301 120.760 120.400 0.099 0.000 2.414 360 D HA 0.051 4.691 4.640 -0.000 0.000 0.242 360 D C 0.704 177.059 176.300 0.091 0.000 1.129 360 D CA -0.000 54.068 54.000 0.114 0.000 0.885 360 D CB 1.164 42.045 40.800 0.135 0.000 1.198 360 D HN 0.132 nan 8.370 nan 0.000 0.437 361 A N 2.470 125.333 122.820 0.073 0.000 2.239 361 A HA -0.058 4.262 4.320 -0.000 0.000 0.209 361 A C 1.856 179.460 177.584 0.033 0.000 1.171 361 A CA 0.448 52.511 52.037 0.042 0.000 0.768 361 A CB -0.434 18.571 19.000 0.009 0.000 0.790 361 A HN 0.727 nan 8.150 nan 0.000 0.478 362 C N -1.868 117.461 119.300 0.049 0.000 2.674 362 C HA 0.354 4.813 4.460 -0.000 0.000 0.276 362 C C 2.992 178.049 174.990 0.112 0.000 1.300 362 C CA 0.084 59.126 59.018 0.040 0.000 1.732 362 C CB -0.827 26.912 27.740 -0.002 0.000 2.076 362 C HN 0.724 nan 8.230 nan 0.000 0.548 363 A N 0.736 123.660 122.820 0.174 0.000 1.972 363 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 363 A C 1.971 179.684 177.584 0.215 0.000 1.169 363 A CA 1.292 53.522 52.037 0.322 0.000 0.635 363 A CB -0.499 18.689 19.000 0.312 0.000 0.810 363 A HN 0.452 nan 8.150 nan 0.000 0.446 364 L N 0.413 121.713 121.223 0.128 0.000 2.042 364 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 364 L C 2.619 179.518 176.870 0.047 0.000 1.076 364 L CA 2.542 57.432 54.840 0.084 0.000 0.749 364 L CB -0.614 41.485 42.059 0.065 0.000 0.893 364 L HN 0.587 nan 8.230 nan 0.000 0.432 365 T N -3.817 110.760 114.554 0.037 0.000 3.169 365 T HA 0.051 4.401 4.350 -0.000 0.000 0.250 365 T C 0.811 175.495 174.700 -0.028 0.000 1.111 365 T CA -0.270 61.837 62.100 0.013 0.000 1.010 365 T CB -0.921 67.966 68.868 0.031 0.000 0.984 365 T HN 0.213 nan 8.240 nan 0.000 0.537 366 N N 3.266 121.916 118.700 -0.083 0.000 2.483 366 N HA 0.136 4.876 4.740 -0.000 0.000 0.264 366 N C -0.959 174.433 175.510 -0.197 0.000 1.197 366 N CA -1.686 51.225 53.050 -0.231 0.000 0.927 366 N CB 1.063 39.134 38.487 -0.693 0.000 1.065 366 N HN -0.010 nan 8.380 nan 0.000 0.461 367 P HA -0.195 nan 4.420 nan 0.000 0.218 367 P C -0.293 176.931 177.300 -0.126 0.000 1.148 367 P CA 1.264 64.301 63.100 -0.106 0.000 0.822 367 P CB 0.265 31.922 31.700 -0.072 0.000 0.784 368 R N 0.456 120.843 120.500 -0.188 0.000 2.360 368 R HA 0.205 4.545 4.340 -0.000 0.000 0.318 368 R C -0.394 175.861 176.300 -0.075 0.000 0.950 368 R CA -0.537 55.470 56.100 -0.155 0.000 0.837 368 R CB 0.754 30.879 30.300 -0.290 0.000 1.165 368 R HN -0.118 nan 8.270 nan 0.000 0.458 369 Q N 2.300 122.116 119.800 0.026 0.000 2.294 369 Q HA 0.307 4.647 4.340 -0.000 0.000 0.257 369 Q C -0.051 176.114 176.000 0.275 0.000 0.955 369 Q CA -0.072 55.826 55.803 0.158 0.000 0.936 369 Q CB 1.921 30.722 28.738 0.105 0.000 1.188 369 Q HN 0.866 nan 8.270 nan 0.000 0.420 370 G N 1.831 110.898 108.800 0.445 0.000 2.887 370 G HA2 0.620 4.580 3.960 -0.000 0.000 0.277 370 G HA3 0.620 4.580 3.960 -0.000 0.000 0.277 370 G C -0.993 174.030 174.900 0.205 0.000 1.346 370 G CA -0.643 44.670 45.100 0.356 0.000 1.058 370 G HN 0.622 nan 8.290 nan 0.000 0.535 371 D N -2.732 117.749 120.400 0.135 0.000 2.477 371 D HA 0.368 5.008 4.640 -0.000 0.000 0.234 371 D C 0.938 177.262 176.300 0.040 0.000 1.048 371 D CA -0.834 53.213 54.000 0.079 0.000 0.959 371 D CB 1.737 42.579 40.800 0.070 0.000 1.408 371 D HN 0.307 nan 8.370 nan 0.000 0.496 372 Q N 0.734 120.548 119.800 0.024 0.000 2.173 372 Q HA -0.280 4.060 4.340 -0.000 0.000 0.208 372 Q C 1.297 177.302 176.000 0.008 0.000 0.989 372 Q CA 2.059 57.867 55.803 0.008 0.000 0.872 372 Q CB -0.154 28.588 28.738 0.006 0.000 0.909 372 Q HN 0.566 nan 8.270 nan 0.000 0.420 373 K N -0.781 119.629 120.400 0.017 0.000 2.632 373 K HA -0.085 4.235 4.320 -0.000 0.000 0.196 373 K C 0.860 177.474 176.600 0.023 0.000 1.023 373 K CA 0.554 56.851 56.287 0.017 0.000 1.098 373 K CB 0.234 32.747 32.500 0.021 0.000 0.862 373 K HN 0.170 nan 8.250 nan 0.000 0.504 374 E N -1.126 119.085 120.200 0.018 0.000 2.684 374 E HA 0.004 4.354 4.350 -0.000 0.000 0.204 374 E C 1.401 177.972 176.600 -0.048 0.000 0.900 374 E CA 0.394 56.798 56.400 0.008 0.000 1.481 374 E CB 0.247 29.980 29.700 0.055 0.000 1.468 374 E HN 0.037 nan 8.360 nan 0.000 0.778 375 V N 2.451 122.328 119.914 -0.063 0.000 2.794 375 V HA -0.222 3.898 4.120 -0.000 0.000 0.260 375 V C 1.923 178.059 176.094 0.070 0.000 1.103 375 V CA 1.924 64.174 62.300 -0.084 0.000 1.125 375 V CB -0.453 31.313 31.823 -0.096 0.000 0.702 375 V HN 0.221 nan 8.190 nan 0.000 0.494 376 E N -0.099 120.130 120.200 0.049 0.000 2.042 376 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 376 E C 2.215 178.876 176.600 0.101 0.000 0.974 376 E CA 0.883 57.325 56.400 0.070 0.000 0.806 376 E CB -0.109 29.590 29.700 -0.001 0.000 0.769 376 E HN 0.684 nan 8.360 nan 0.000 0.451 377 E N 1.461 121.687 120.200 0.045 0.000 2.048 377 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 377 E C 2.295 178.929 176.600 0.057 0.000 1.021 377 E CA 1.124 57.547 56.400 0.038 0.000 0.825 377 E CB -0.294 29.418 29.700 0.019 0.000 0.756 377 E HN 0.159 nan 8.360 nan 0.000 0.454 378 L N 0.217 121.442 121.223 0.004 0.000 2.081 378 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 378 L C 2.341 179.257 176.870 0.077 0.000 1.080 378 L CA 1.122 55.944 54.840 -0.030 0.000 0.754 378 L CB -0.140 41.792 42.059 -0.210 0.000 0.893 378 L HN 0.091 nan 8.230 nan 0.000 0.433 379 F N -0.017 119.940 119.950 0.012 0.000 2.293 379 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 379 F C 2.027 177.992 175.800 0.275 0.000 1.086 379 F CA 1.193 59.260 58.000 0.111 0.000 1.375 379 F CB -0.157 38.906 39.000 0.104 0.000 1.045 379 F HN 0.022 nan 8.300 nan 0.000 0.516 380 L N -0.715 120.752 121.223 0.406 0.000 2.027 380 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 380 L C 2.529 179.613 176.870 0.357 0.000 1.074 380 L CA 1.485 56.515 54.840 0.315 0.000 0.745 380 L CB -1.126 40.987 42.059 0.091 0.000 0.898 380 L HN 0.140 nan 8.230 nan 0.000 0.433 381 S N 0.178 115.989 115.700 0.185 0.000 2.528 381 S HA -0.109 4.361 4.470 -0.000 0.000 0.244 381 S C 1.834 176.557 174.600 0.205 0.000 0.982 381 S CA 0.765 59.009 58.200 0.074 0.000 0.953 381 S CB -0.390 62.718 63.200 -0.154 0.000 0.754 381 S HN 0.367 nan 8.310 nan 0.000 0.529 382 A N 0.054 123.057 122.820 0.305 0.000 2.169 382 A HA 0.437 4.757 4.320 -0.000 0.000 0.212 382 A C 0.505 178.070 177.584 -0.031 0.000 1.153 382 A CA 0.053 52.171 52.037 0.136 0.000 0.756 382 A CB -0.336 18.619 19.000 -0.075 0.000 0.813 382 A HN 0.466 nan 8.150 nan 0.000 0.471 383 F N 0.000 120.008 119.950 0.097 0.000 2.286 383 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 383 F CA 0.000 58.033 58.000 0.055 0.000 1.383 383 F CB 0.000 39.027 39.000 0.045 0.000 1.145 383 F HN 0.000 nan 8.300 nan 0.000 0.574