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 3f8p_1_A DATA FIRST_RESID 10 DATA SEQUENCE VKPGEKFDVI IVGLGPAAYG AALYSARYML KTLVIGETPG GQLTEAGIVD DATA SEQUENCE DYLGLIEIQA SDMIKVFNKH IEKYEVPVLL DIVEKIENXX XEFVVKTKRK DATA SEQUENCE GEFKADSVIL GIGVKRRKLG VPGEQEFAGR GISYCSVCDA PLFKNRVVAV DATA SEQUENCE IGGGDSALEG AEILSSYSTK VYLIHRRDTF KAQPIYVETV KKKPNVEFVL DATA SEQUENCE NSVVKEIKGD KVVKQVVVEN LKTGEIKELN VNGVFIEIGF DPPTDFAKSN DATA SEQUENCE GIETDTNGYI KVDEWMRTSV PGVFAAGDCT SAWLGFRQVI TAVAQGAVAA DATA SEQUENCE TSAYRYVTEK 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.281 176.094 0.311 0.000 1.182 10 V CA 0.000 62.460 62.300 0.266 0.000 1.235 10 V CB 0.000 31.991 31.823 0.279 0.000 1.184 11 K N 2.578 123.199 120.400 0.369 0.000 2.375 11 K HA 0.858 5.177 4.320 -0.001 0.000 0.249 11 K C -3.037 173.733 176.600 0.284 0.000 0.942 11 K CA -2.116 54.349 56.287 0.298 0.000 0.806 11 K CB 2.119 34.708 32.500 0.149 0.000 1.227 11 K HN 0.571 nan 8.250 nan 0.000 0.430 12 P HA -0.055 nan 4.420 nan 0.000 0.266 12 P C 0.556 177.710 177.300 -0.244 0.000 1.186 12 P CA 1.247 64.061 63.100 -0.478 0.000 0.767 12 P CB 0.448 31.975 31.700 -0.288 0.000 0.820 13 G N 0.825 109.443 108.800 -0.304 0.000 2.234 13 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 13 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 13 G C 0.288 175.200 174.900 0.019 0.000 0.987 13 G CA 0.148 45.191 45.100 -0.095 0.000 0.625 13 G HN 0.649 nan 8.290 nan 0.000 0.532 14 E N 0.723 120.995 120.200 0.120 0.000 2.398 14 E HA 0.455 4.804 4.350 -0.001 0.000 0.263 14 E C 0.314 176.947 176.600 0.056 0.000 1.046 14 E CA -0.207 56.243 56.400 0.083 0.000 0.908 14 E CB 0.352 30.153 29.700 0.168 0.000 0.963 14 E HN 0.353 nan 8.360 nan 0.000 0.431 15 K N 3.224 123.513 120.400 -0.185 0.000 2.164 15 K HA 0.372 4.692 4.320 -0.001 0.000 0.258 15 K C -1.480 174.851 176.600 -0.447 0.000 0.951 15 K CA -0.476 55.743 56.287 -0.113 0.000 0.844 15 K CB 0.653 33.136 32.500 -0.029 0.000 1.099 15 K HN 0.289 nan 8.250 nan 0.000 0.435 16 F N 1.020 121.052 119.950 0.137 0.000 2.611 16 F HA 0.248 4.774 4.527 -0.001 0.000 0.324 16 F C 0.959 176.835 175.800 0.127 0.000 1.061 16 F CA -0.750 57.321 58.000 0.119 0.000 0.954 16 F CB 1.724 40.788 39.000 0.106 0.000 1.301 16 F HN 0.590 nan 8.300 nan 0.000 0.482 17 D N 0.071 120.644 120.400 0.289 0.000 2.149 17 D HA -0.004 4.636 4.640 -0.001 0.000 0.201 17 D C -0.086 176.372 176.300 0.263 0.000 0.972 17 D CA 1.426 55.566 54.000 0.233 0.000 0.835 17 D CB 0.625 41.539 40.800 0.192 0.000 0.966 17 D HN 0.117 nan 8.370 nan 0.000 0.476 18 V N 0.557 120.631 119.914 0.267 0.000 2.808 18 V HA 0.392 4.512 4.120 -0.001 0.000 0.308 18 V C -1.577 174.587 176.094 0.117 0.000 1.099 18 V CA -0.781 61.635 62.300 0.192 0.000 0.920 18 V CB 2.383 34.292 31.823 0.144 0.000 1.014 18 V HN -0.139 nan 8.190 nan 0.000 0.425 19 I N 6.838 127.444 120.570 0.059 0.000 2.406 19 I HA 0.506 4.676 4.170 -0.001 0.000 0.290 19 I C -0.567 175.512 176.117 -0.063 0.000 0.999 19 I CA -0.522 60.741 61.300 -0.062 0.000 1.124 19 I CB 1.896 39.873 38.000 -0.038 0.000 1.289 19 I HN 0.461 nan 8.210 nan 0.000 0.441 20 I N 6.719 127.224 120.570 -0.108 0.000 2.336 20 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 20 I C -0.460 175.580 176.117 -0.129 0.000 0.991 20 I CA -0.800 60.441 61.300 -0.097 0.000 1.227 20 I CB 1.802 39.742 38.000 -0.100 0.000 1.366 20 I HN 0.168 nan 8.210 nan 0.000 0.466 21 V N 5.708 125.555 119.914 -0.112 0.000 2.370 21 V HA 0.875 4.994 4.120 -0.001 0.000 0.283 21 V C 0.455 176.453 176.094 -0.160 0.000 1.023 21 V CA -0.238 61.984 62.300 -0.131 0.000 0.857 21 V CB 0.626 32.383 31.823 -0.110 0.000 0.985 21 V HN 1.085 nan 8.190 nan 0.000 0.443 22 G N 3.760 112.455 108.800 -0.175 0.000 2.392 22 G HA2 0.193 4.152 3.960 -0.001 0.000 0.677 22 G HA3 0.193 4.152 3.960 -0.001 0.000 0.677 22 G C -1.121 173.642 174.900 -0.228 0.000 1.334 22 G CA -0.419 44.572 45.100 -0.183 0.000 0.961 22 G HN 0.926 nan 8.290 nan 0.000 0.616 23 L N 1.291 122.372 121.223 -0.237 0.000 3.443 23 L HA 0.610 4.950 4.340 -0.001 0.000 0.339 23 L C 1.083 177.758 176.870 -0.325 0.000 1.326 23 L CA 0.975 55.587 54.840 -0.380 0.000 0.920 23 L CB 0.318 42.221 42.059 -0.260 0.000 1.364 23 L HN 1.401 nan 8.230 nan 0.000 0.612 24 G N -0.633 108.054 108.800 -0.188 0.000 2.568 24 G HA2 0.449 4.409 3.960 -0.001 0.000 0.293 24 G HA3 0.449 4.409 3.960 -0.001 0.000 0.293 24 G C -1.919 173.045 174.900 0.108 0.000 1.347 24 G CA -0.911 44.197 45.100 0.013 0.000 1.039 24 G HN 0.075 nan 8.290 nan 0.000 0.523 25 P HA -0.144 nan 4.420 nan 0.000 0.216 25 P C 2.087 179.433 177.300 0.078 0.000 1.153 25 P CA 2.388 65.635 63.100 0.245 0.000 0.858 25 P CB 0.135 31.966 31.700 0.220 0.000 0.789 26 A N -0.291 122.546 122.820 0.029 0.000 1.902 26 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 26 A C 2.312 179.867 177.584 -0.048 0.000 1.181 26 A CA 2.140 54.171 52.037 -0.010 0.000 0.623 26 A CB -1.583 17.407 19.000 -0.015 0.000 0.818 26 A HN 0.201 nan 8.150 nan 0.000 0.443 27 A N -1.438 121.321 122.820 -0.103 0.000 1.898 27 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 27 A C 2.080 179.566 177.584 -0.163 0.000 1.181 27 A CA 1.513 53.448 52.037 -0.170 0.000 0.620 27 A CB -0.796 18.035 19.000 -0.281 0.000 0.819 27 A HN 0.541 nan 8.150 nan 0.000 0.442 28 Y N 0.290 120.547 120.300 -0.070 0.000 2.181 28 Y HA -0.081 4.468 4.550 -0.001 0.000 0.288 28 Y C 2.784 178.591 175.900 -0.155 0.000 1.146 28 Y CA 0.836 58.871 58.100 -0.108 0.000 1.164 28 Y CB -1.051 37.314 38.460 -0.158 0.000 0.982 28 Y HN 0.314 nan 8.280 nan 0.000 0.515 29 G N -0.676 108.117 108.800 -0.012 0.000 2.418 29 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 29 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 29 G C 1.915 176.820 174.900 0.008 0.000 1.158 29 G CA 1.034 46.109 45.100 -0.041 0.000 0.771 29 G HN 0.476 nan 8.290 nan 0.000 0.545 30 A N 1.075 123.889 122.820 -0.010 0.000 1.898 30 A HA 0.362 4.681 4.320 -0.001 0.000 0.216 30 A C 2.798 180.399 177.584 0.029 0.000 1.181 30 A CA 2.053 54.094 52.037 0.008 0.000 0.620 30 A CB -0.719 18.271 19.000 -0.016 0.000 0.819 30 A HN 0.737 nan 8.150 nan 0.000 0.442 31 A N -0.458 122.361 122.820 -0.001 0.000 1.933 31 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 31 A C 2.115 179.677 177.584 -0.037 0.000 1.175 31 A CA 1.688 53.722 52.037 -0.005 0.000 0.628 31 A CB -0.575 18.425 19.000 -0.000 0.000 0.814 31 A HN 0.667 nan 8.150 nan 0.000 0.444 32 L N -1.636 119.550 121.223 -0.062 0.000 2.017 32 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 32 L C 2.259 178.925 176.870 -0.340 0.000 1.073 32 L CA 2.002 56.703 54.840 -0.231 0.000 0.745 32 L CB -0.931 40.955 42.059 -0.289 0.000 0.894 32 L HN 0.432 nan 8.230 nan 0.000 0.432 33 Y N -0.352 119.779 120.300 -0.283 0.000 2.242 33 Y HA -0.158 4.391 4.550 -0.001 0.000 0.291 33 Y C 2.763 178.514 175.900 -0.249 0.000 1.137 33 Y CA 1.564 59.453 58.100 -0.352 0.000 1.181 33 Y CB -0.644 37.693 38.460 -0.206 0.000 0.989 33 Y HN 0.224 nan 8.280 nan 0.000 0.527 34 S N -0.182 115.566 115.700 0.079 0.000 2.356 34 S HA -0.249 4.220 4.470 -0.001 0.000 0.223 34 S C 2.368 176.996 174.600 0.048 0.000 1.032 34 S CA 1.141 59.431 58.200 0.150 0.000 1.005 34 S CB -0.777 62.490 63.200 0.112 0.000 0.867 34 S HN 0.519 nan 8.310 nan 0.000 0.449 35 A N 1.799 124.576 122.820 -0.072 0.000 1.902 35 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 35 A C 2.136 179.574 177.584 -0.243 0.000 1.181 35 A CA 1.403 53.380 52.037 -0.101 0.000 0.623 35 A CB -0.475 18.467 19.000 -0.097 0.000 0.818 35 A HN 0.419 nan 8.150 nan 0.000 0.443 36 R N -2.057 118.123 120.500 -0.534 0.000 2.148 36 R HA -0.079 4.260 4.340 -0.001 0.000 0.227 36 R C 1.233 177.292 176.300 -0.403 0.000 1.103 36 R CA 1.148 56.887 56.100 -0.602 0.000 0.983 36 R CB -0.303 29.480 30.300 -0.862 0.000 0.874 36 R HN 0.633 nan 8.270 nan 0.000 0.451 37 Y N -0.338 119.805 120.300 -0.262 0.000 2.578 37 Y HA 0.023 4.572 4.550 -0.001 0.000 0.297 37 Y C 0.828 176.676 175.900 -0.087 0.000 1.176 37 Y CA 0.235 58.150 58.100 -0.308 0.000 1.315 37 Y CB 0.058 38.249 38.460 -0.447 0.000 1.031 37 Y HN -0.039 nan 8.280 nan 0.000 0.524 38 M N -0.791 118.863 119.600 0.090 0.000 2.879 38 M HA -0.240 4.239 4.480 -0.001 0.000 0.210 38 M C -1.318 175.085 176.300 0.172 0.000 0.550 38 M CA 0.266 55.640 55.300 0.123 0.000 0.732 38 M CB -1.652 31.021 32.600 0.122 0.000 2.662 38 M HN 0.071 nan 8.290 nan 0.000 0.516 39 L N 0.746 122.088 121.223 0.198 0.000 2.305 39 L HA 0.260 4.600 4.340 -0.001 0.000 0.281 39 L C 0.953 177.932 176.870 0.183 0.000 1.085 39 L CA -0.318 54.648 54.840 0.209 0.000 0.813 39 L CB 1.056 43.259 42.059 0.239 0.000 1.157 39 L HN 0.175 nan 8.230 nan 0.000 0.436 40 K N 2.726 123.239 120.400 0.188 0.000 2.363 40 K HA 0.143 4.462 4.320 -0.001 0.000 0.289 40 K C -0.763 176.043 176.600 0.343 0.000 1.063 40 K CA 0.001 56.425 56.287 0.228 0.000 0.967 40 K CB 0.269 32.864 32.500 0.157 0.000 0.987 40 K HN 0.546 nan 8.250 nan 0.000 0.473 41 T N 4.794 119.525 114.554 0.295 0.000 2.829 41 T HA 0.402 4.751 4.350 -0.001 0.000 0.280 41 T C -1.171 173.521 174.700 -0.013 0.000 0.999 41 T CA -0.743 61.459 62.100 0.170 0.000 0.983 41 T CB 1.196 70.118 68.868 0.091 0.000 0.968 41 T HN 0.462 nan 8.240 nan 0.000 0.446 42 L N 3.717 124.737 121.223 -0.339 0.000 2.385 42 L HA 0.767 5.106 4.340 -0.001 0.000 0.273 42 L C -1.255 175.381 176.870 -0.389 0.000 0.990 42 L CA -0.649 53.805 54.840 -0.644 0.000 0.821 42 L CB 1.759 42.919 42.059 -1.497 0.000 1.279 42 L HN 0.451 nan 8.230 nan 0.000 0.412 43 V N 6.414 126.149 119.914 -0.298 0.000 2.435 43 V HA 0.517 4.636 4.120 -0.001 0.000 0.290 43 V C -0.084 175.852 176.094 -0.264 0.000 1.030 43 V CA -0.306 61.850 62.300 -0.239 0.000 0.881 43 V CB 1.560 33.272 31.823 -0.186 0.000 0.983 43 V HN 0.619 nan 8.190 nan 0.000 0.445 44 I N 4.275 124.701 120.570 -0.241 0.000 2.411 44 I HA 0.739 4.908 4.170 -0.001 0.000 0.284 44 I C 0.409 176.429 176.117 -0.162 0.000 1.012 44 I CA -0.146 61.028 61.300 -0.210 0.000 1.119 44 I CB 1.825 39.704 38.000 -0.203 0.000 1.261 44 I HN 0.744 nan 8.210 nan 0.000 0.448 45 G N 3.601 112.315 108.800 -0.143 0.000 2.706 45 G HA2 0.294 4.254 3.960 -0.001 0.000 0.297 45 G HA3 0.294 4.254 3.960 -0.001 0.000 0.297 45 G C -0.076 174.768 174.900 -0.094 0.000 1.403 45 G CA -0.337 44.682 45.100 -0.134 0.000 0.954 45 G HN 0.652 nan 8.290 nan 0.000 0.500 46 E N 0.131 120.281 120.200 -0.083 0.000 2.028 46 E HA -0.008 4.342 4.350 -0.001 0.000 0.190 46 E C 0.280 176.855 176.600 -0.041 0.000 0.984 46 E CA 1.044 57.411 56.400 -0.055 0.000 0.800 46 E CB 0.293 29.961 29.700 -0.053 0.000 0.758 46 E HN 0.371 nan 8.360 nan 0.000 0.448 47 T N 3.036 117.565 114.554 -0.042 0.000 2.815 47 T HA 0.358 4.707 4.350 -0.001 0.000 0.289 47 T C -2.666 172.031 174.700 -0.006 0.000 1.000 47 T CA -1.489 60.599 62.100 -0.020 0.000 0.958 47 T CB 1.756 70.613 68.868 -0.018 0.000 0.944 47 T HN 0.003 nan 8.240 nan 0.000 0.442 48 P HA 0.305 nan 4.420 nan 0.000 0.266 48 P C 1.097 178.477 177.300 0.135 0.000 1.215 48 P CA 0.793 63.949 63.100 0.093 0.000 0.763 48 P CB 0.428 32.195 31.700 0.112 0.000 0.806 49 G N 2.523 111.464 108.800 0.236 0.000 2.234 49 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.235 49 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.235 49 G C 0.751 175.728 174.900 0.129 0.000 0.997 49 G CA 0.206 45.447 45.100 0.234 0.000 0.623 49 G HN 0.935 nan 8.290 nan 0.000 0.514 50 G N 0.258 109.095 108.800 0.061 0.000 2.611 50 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.301 50 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.301 50 G C 0.859 175.773 174.900 0.024 0.000 1.233 50 G CA 1.362 46.477 45.100 0.024 0.000 0.993 50 G HN 1.308 nan 8.290 nan 0.000 0.553 51 Q N 0.084 119.900 119.800 0.027 0.000 2.439 51 Q HA 0.194 4.533 4.340 -0.001 0.000 0.211 51 Q C 2.716 178.736 176.000 0.033 0.000 0.978 51 Q CA 0.806 56.627 55.803 0.029 0.000 0.897 51 Q CB -0.105 28.662 28.738 0.049 0.000 0.956 51 Q HN 0.552 nan 8.270 nan 0.000 0.483 52 L N 0.515 121.760 121.223 0.037 0.000 2.353 52 L HA -0.141 4.199 4.340 -0.001 0.000 0.220 52 L C 2.395 179.271 176.870 0.010 0.000 1.133 52 L CA 1.300 56.151 54.840 0.019 0.000 0.798 52 L CB -0.649 41.410 42.059 -0.001 0.000 0.922 52 L HN 0.404 nan 8.230 nan 0.000 0.445 53 T N -3.963 110.599 114.554 0.014 0.000 3.007 53 T HA -0.148 4.201 4.350 -0.001 0.000 0.270 53 T C 1.281 175.989 174.700 0.013 0.000 1.107 53 T CA 0.904 63.008 62.100 0.007 0.000 1.118 53 T CB -0.126 68.743 68.868 0.002 0.000 0.889 53 T HN 0.445 nan 8.240 nan 0.000 0.506 54 E N 0.571 120.785 120.200 0.023 0.000 2.498 54 E HA 0.485 4.834 4.350 -0.001 0.000 0.203 54 E C 0.650 177.327 176.600 0.128 0.000 1.013 54 E CA -0.324 56.111 56.400 0.060 0.000 0.927 54 E CB 0.632 30.318 29.700 -0.022 0.000 1.012 54 E HN 0.649 nan 8.360 nan 0.000 0.482 55 A N 0.507 123.374 122.820 0.079 0.000 2.264 55 A HA 0.671 4.990 4.320 -0.001 0.000 0.304 55 A C 0.810 178.424 177.584 0.050 0.000 1.100 55 A CA 0.000 52.084 52.037 0.078 0.000 0.839 55 A CB 1.001 20.031 19.000 0.050 0.000 1.121 55 A HN 0.179 nan 8.150 nan 0.000 0.496 56 G N -0.479 108.349 108.800 0.047 0.000 2.766 56 G HA2 0.410 4.369 3.960 -0.001 0.000 0.206 56 G HA3 0.410 4.369 3.960 -0.001 0.000 0.206 56 G C 0.053 174.958 174.900 0.009 0.000 2.072 56 G CA -0.142 44.975 45.100 0.029 0.000 0.798 56 G HN 0.511 nan 8.290 nan 0.000 0.703 57 I N 1.472 122.051 120.570 0.015 0.000 2.385 57 I HA 0.412 4.581 4.170 -0.001 0.000 0.294 57 I C -0.423 175.698 176.117 0.008 0.000 0.988 57 I CA -0.648 60.652 61.300 0.001 0.000 1.265 57 I CB 1.361 39.362 38.000 0.002 0.000 1.388 57 I HN -0.134 nan 8.210 nan 0.000 0.480 58 V N 5.908 125.817 119.914 -0.008 0.000 2.384 58 V HA 0.289 4.409 4.120 -0.001 0.000 0.287 58 V C 0.104 176.214 176.094 0.026 0.000 1.020 58 V CA -0.271 62.033 62.300 0.006 0.000 0.850 58 V CB 1.709 33.516 31.823 -0.028 0.000 0.987 58 V HN 0.717 nan 8.190 nan 0.000 0.436 59 D N 1.985 122.411 120.400 0.043 0.000 2.620 59 D HA 0.130 4.769 4.640 -0.001 0.000 0.260 59 D C 0.642 176.982 176.300 0.067 0.000 1.367 59 D CA -0.056 53.974 54.000 0.051 0.000 0.805 59 D CB 0.486 41.304 40.800 0.030 0.000 1.096 59 D HN 0.721 nan 8.370 nan 0.000 0.488 60 D N -1.472 118.982 120.400 0.090 0.000 2.431 60 D HA 0.043 4.682 4.640 -0.001 0.000 0.213 60 D C -0.211 176.169 176.300 0.134 0.000 1.130 60 D CA -0.404 53.650 54.000 0.089 0.000 0.834 60 D CB -0.601 40.238 40.800 0.065 0.000 0.985 60 D HN 0.143 nan 8.370 nan 0.000 0.504 61 Y N 1.405 121.726 120.300 0.035 0.000 2.417 61 Y HA 0.358 4.908 4.550 -0.001 0.000 0.336 61 Y C -0.314 175.621 175.900 0.058 0.000 0.961 61 Y CA -1.685 56.451 58.100 0.061 0.000 1.215 61 Y CB 0.653 39.170 38.460 0.095 0.000 1.120 61 Y HN -0.081 nan 8.280 nan 0.000 0.499 62 L N 6.815 127.942 121.223 -0.160 0.000 2.601 62 L HA 0.232 4.571 4.340 -0.001 0.000 0.277 62 L C 1.092 177.939 176.870 -0.038 0.000 1.219 62 L CA 2.007 56.793 54.840 -0.091 0.000 0.915 62 L CB 0.089 42.075 42.059 -0.122 0.000 1.160 62 L HN 0.984 nan 8.230 nan 0.000 0.494 63 G N 3.735 112.559 108.800 0.040 0.000 2.234 63 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.235 63 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.235 63 G C 0.178 175.151 174.900 0.122 0.000 0.997 63 G CA 0.129 45.273 45.100 0.073 0.000 0.623 63 G HN 0.564 nan 8.290 nan 0.000 0.514 64 L N 2.124 123.458 121.223 0.185 0.000 2.335 64 L HA 0.506 4.845 4.340 -0.001 0.000 0.268 64 L C 0.356 177.284 176.870 0.097 0.000 1.037 64 L CA -0.723 54.208 54.840 0.152 0.000 0.895 64 L CB 0.915 43.092 42.059 0.197 0.000 1.266 64 L HN 0.126 nan 8.230 nan 0.000 0.439 65 I N 3.080 123.684 120.570 0.058 0.000 2.471 65 I HA 0.017 4.187 4.170 -0.001 0.000 0.286 65 I C 0.651 176.781 176.117 0.021 0.000 1.079 65 I CA -0.227 61.096 61.300 0.039 0.000 1.398 65 I CB 0.346 38.363 38.000 0.028 0.000 1.403 65 I HN 0.630 nan 8.210 nan 0.000 0.530 66 E N 4.143 124.354 120.200 0.019 0.000 2.183 66 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 66 E C -0.336 176.257 176.600 -0.011 0.000 1.364 66 E CA 0.236 56.638 56.400 0.004 0.000 0.700 66 E CB -0.872 28.828 29.700 -0.000 0.000 1.106 66 E HN 0.493 nan 8.360 nan 0.000 0.347 67 I N 0.947 121.505 120.570 -0.020 0.000 2.396 67 I HA 0.039 4.208 4.170 -0.001 0.000 0.292 67 I C 0.708 176.786 176.117 -0.066 0.000 0.999 67 I CA -0.684 60.585 61.300 -0.051 0.000 1.310 67 I CB 0.641 38.592 38.000 -0.081 0.000 1.404 67 I HN 0.043 nan 8.210 nan 0.000 0.496 68 Q N 5.152 124.912 119.800 -0.066 0.000 2.330 68 Q HA 0.061 4.400 4.340 -0.001 0.000 0.279 68 Q C 0.975 176.915 176.000 -0.099 0.000 1.024 68 Q CA 0.536 56.300 55.803 -0.064 0.000 0.900 68 Q CB 1.379 30.084 28.738 -0.055 0.000 1.221 68 Q HN 0.900 nan 8.270 nan 0.000 0.396 69 A N 2.853 125.622 122.820 -0.085 0.000 1.948 69 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 69 A C 2.081 179.582 177.584 -0.138 0.000 1.177 69 A CA 2.220 54.187 52.037 -0.117 0.000 0.636 69 A CB -0.478 18.484 19.000 -0.063 0.000 0.815 69 A HN 0.820 nan 8.150 nan 0.000 0.449 70 S N -0.097 115.546 115.700 -0.095 0.000 2.399 70 S HA -0.167 4.302 4.470 -0.001 0.000 0.231 70 S C 1.365 175.890 174.600 -0.124 0.000 1.022 70 S CA 1.359 59.505 58.200 -0.090 0.000 0.983 70 S CB -0.417 62.750 63.200 -0.055 0.000 0.803 70 S HN 0.543 nan 8.310 nan 0.000 0.480 71 D N 1.166 121.485 120.400 -0.135 0.000 2.194 71 D HA 0.035 4.674 4.640 -0.001 0.000 0.204 71 D C 1.807 177.959 176.300 -0.247 0.000 0.964 71 D CA 0.915 54.826 54.000 -0.148 0.000 0.846 71 D CB -0.311 40.421 40.800 -0.114 0.000 0.962 71 D HN 0.477 nan 8.370 nan 0.000 0.490 72 M N 0.314 119.708 119.600 -0.344 0.000 2.086 72 M HA -0.140 4.340 4.480 -0.001 0.000 0.261 72 M C 1.988 177.799 176.300 -0.816 0.000 1.067 72 M CA 1.319 56.220 55.300 -0.665 0.000 1.116 72 M CB 0.007 32.155 32.600 -0.752 0.000 1.348 72 M HN -0.105 nan 8.290 nan 0.000 0.407 73 I N 0.399 120.671 120.570 -0.497 0.000 2.163 73 I HA -0.342 3.828 4.170 -0.001 0.000 0.243 73 I C 2.259 178.215 176.117 -0.269 0.000 1.085 73 I CA 1.544 62.643 61.300 -0.334 0.000 1.347 73 I CB -0.472 37.456 38.000 -0.120 0.000 1.044 73 I HN 0.321 nan 8.210 nan 0.000 0.408 74 K N 0.029 120.311 120.400 -0.196 0.000 2.057 74 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 74 K C 2.090 178.621 176.600 -0.115 0.000 1.049 74 K CA 1.238 57.452 56.287 -0.122 0.000 0.931 74 K CB -0.293 32.153 32.500 -0.091 0.000 0.714 74 K HN 0.177 nan 8.250 nan 0.000 0.440 75 V N 0.614 120.438 119.914 -0.151 0.000 2.591 75 V HA -0.152 3.968 4.120 -0.001 0.000 0.249 75 V C 1.711 177.845 176.094 0.068 0.000 1.053 75 V CA 1.247 63.512 62.300 -0.059 0.000 1.068 75 V CB -0.358 31.427 31.823 -0.065 0.000 0.689 75 V HN 0.154 nan 8.190 nan 0.000 0.462 76 F N 1.243 121.020 119.950 -0.287 0.000 2.102 76 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 76 F C 2.366 177.893 175.800 -0.454 0.000 1.105 76 F CA 1.920 59.658 58.000 -0.436 0.000 1.239 76 F CB -1.606 36.865 39.000 -0.882 0.000 0.991 76 F HN 0.371 nan 8.300 nan 0.000 0.474 77 N N 0.448 118.977 118.700 -0.284 0.000 2.120 77 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 77 N C 1.693 177.250 175.510 0.077 0.000 1.024 77 N CA 1.471 54.505 53.050 -0.026 0.000 0.852 77 N CB -0.115 38.398 38.487 0.044 0.000 1.003 77 N HN 0.156 nan 8.380 nan 0.000 0.424 78 K N -1.118 119.310 120.400 0.046 0.000 2.097 78 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 78 K C 2.015 178.684 176.600 0.116 0.000 1.049 78 K CA 1.383 57.702 56.287 0.054 0.000 0.933 78 K CB -0.294 32.210 32.500 0.006 0.000 0.717 78 K HN 0.443 nan 8.250 nan 0.000 0.442 79 H N 0.577 119.679 119.070 0.054 0.000 2.353 79 H HA -0.080 4.475 4.556 -0.001 0.000 0.300 79 H C 2.104 177.529 175.328 0.162 0.000 1.090 79 H CA 1.583 57.686 56.048 0.093 0.000 1.327 79 H CB 0.117 29.928 29.762 0.081 0.000 1.383 79 H HN 0.256 nan 8.280 nan 0.000 0.508 80 I N -1.266 119.474 120.570 0.283 0.000 2.617 80 I HA -0.069 4.101 4.170 -0.001 0.000 0.256 80 I C 1.407 177.664 176.117 0.233 0.000 1.167 80 I CA 1.004 62.454 61.300 0.249 0.000 1.469 80 I CB -0.026 38.102 38.000 0.215 0.000 1.098 80 I HN 0.078 nan 8.210 nan 0.000 0.436 81 E N 1.883 122.188 120.200 0.175 0.000 2.347 81 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 81 E C 1.914 178.557 176.600 0.070 0.000 1.008 81 E CA 0.626 57.094 56.400 0.115 0.000 0.852 81 E CB -0.197 29.553 29.700 0.082 0.000 0.783 81 E HN 0.612 nan 8.360 nan 0.000 0.505 82 K N 0.151 120.585 120.400 0.057 0.000 2.103 82 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 82 K C 0.924 177.384 176.600 -0.234 0.000 1.048 82 K CA 1.125 57.346 56.287 -0.109 0.000 0.930 82 K CB -0.063 32.345 32.500 -0.154 0.000 0.716 82 K HN 0.122 nan 8.250 nan 0.000 0.444 83 Y N 1.280 121.609 120.300 0.049 0.000 2.470 83 Y HA 0.131 4.681 4.550 -0.001 0.000 0.284 83 Y C -0.323 175.601 175.900 0.040 0.000 1.188 83 Y CA 0.125 58.245 58.100 0.033 0.000 1.269 83 Y CB 0.189 38.657 38.460 0.015 0.000 1.094 83 Y HN 0.148 nan 8.280 nan 0.000 0.518 84 E N -0.992 119.278 120.200 0.116 0.000 2.476 84 E HA -0.187 4.162 4.350 -0.001 0.000 0.251 84 E C -0.722 175.946 176.600 0.113 0.000 1.130 84 E CA 0.148 56.605 56.400 0.094 0.000 0.736 84 E CB -1.796 27.949 29.700 0.076 0.000 1.298 84 E HN 0.080 nan 8.360 nan 0.000 0.400 85 V N 2.077 122.064 119.914 0.123 0.000 2.439 85 V HA 0.146 4.266 4.120 -0.001 0.000 0.271 85 V C -1.122 175.004 176.094 0.053 0.000 1.040 85 V CA -0.905 61.451 62.300 0.093 0.000 1.002 85 V CB 0.355 32.229 31.823 0.085 0.000 1.000 85 V HN 0.098 nan 8.190 nan 0.000 0.477 86 P HA 0.194 nan 4.420 nan 0.000 0.271 86 P C -0.829 176.426 177.300 -0.076 0.000 1.216 86 P CA 0.002 63.099 63.100 -0.005 0.000 0.771 86 P CB 1.333 33.039 31.700 0.011 0.000 0.864 87 V N 4.903 124.782 119.914 -0.058 0.000 2.444 87 V HA 0.276 4.395 4.120 -0.001 0.000 0.294 87 V C 0.061 176.098 176.094 -0.095 0.000 1.022 87 V CA -0.715 61.534 62.300 -0.085 0.000 0.850 87 V CB 1.613 33.422 31.823 -0.024 0.000 0.992 87 V HN 0.417 nan 8.190 nan 0.000 0.426 88 L N 6.488 127.621 121.223 -0.151 0.000 2.313 88 L HA 0.593 4.932 4.340 -0.001 0.000 0.283 88 L C -0.557 176.257 176.870 -0.093 0.000 1.013 88 L CA -0.041 54.722 54.840 -0.127 0.000 0.816 88 L CB 1.393 43.322 42.059 -0.218 0.000 1.236 88 L HN 0.550 nan 8.230 nan 0.000 0.419 89 L N 5.640 126.834 121.223 -0.048 0.000 2.312 89 L HA 0.480 4.819 4.340 -0.001 0.000 0.287 89 L C -0.576 176.280 176.870 -0.023 0.000 1.091 89 L CA -0.016 54.802 54.840 -0.036 0.000 0.846 89 L CB 0.348 42.397 42.059 -0.016 0.000 1.219 89 L HN 0.667 nan 8.230 nan 0.000 0.439 90 D N 2.577 122.957 120.400 -0.032 0.000 2.738 90 D HA 0.443 5.082 4.640 -0.001 0.000 0.308 90 D C -1.180 175.110 176.300 -0.017 0.000 1.311 90 D CA -0.445 53.550 54.000 -0.008 0.000 0.799 90 D CB 1.557 42.370 40.800 0.021 0.000 1.332 90 D HN 0.143 nan 8.370 nan 0.000 0.441 91 I N 1.123 121.697 120.570 0.006 0.000 2.377 91 I HA 0.360 4.529 4.170 -0.001 0.000 0.293 91 I C -0.035 176.107 176.117 0.041 0.000 0.987 91 I CA -1.058 60.244 61.300 0.004 0.000 1.185 91 I CB 1.890 39.896 38.000 0.011 0.000 1.341 91 I HN 0.077 nan 8.210 nan 0.000 0.455 92 V N 6.876 126.814 119.914 0.040 0.000 2.432 92 V HA 0.128 4.248 4.120 -0.001 0.000 0.271 92 V C 0.895 177.122 176.094 0.221 0.000 1.046 92 V CA -0.097 62.275 62.300 0.120 0.000 0.945 92 V CB 1.092 32.982 31.823 0.111 0.000 0.992 92 V HN 0.747 nan 8.190 nan 0.000 0.471 93 E N 3.068 123.385 120.200 0.195 0.000 2.340 93 E HA 0.177 4.526 4.350 -0.001 0.000 0.198 93 E C 0.342 177.021 176.600 0.131 0.000 0.961 93 E CA 0.198 56.707 56.400 0.182 0.000 0.905 93 E CB 0.806 30.568 29.700 0.102 0.000 0.884 93 E HN 0.521 nan 8.360 nan 0.000 0.491 94 K N 0.068 120.531 120.400 0.105 0.000 2.551 94 K HA 0.468 4.788 4.320 -0.001 0.000 0.269 94 K C -1.807 174.819 176.600 0.043 0.000 0.949 94 K CA -0.304 55.983 56.287 -0.000 0.000 0.849 94 K CB 1.639 34.138 32.500 -0.003 0.000 1.411 94 K HN -0.165 nan 8.250 nan 0.000 0.432 95 I N 2.953 123.515 120.570 -0.012 0.000 2.476 95 I HA 0.321 4.490 4.170 -0.001 0.000 0.281 95 I C -0.710 175.460 176.117 0.088 0.000 1.040 95 I CA -0.559 60.780 61.300 0.065 0.000 1.094 95 I CB 1.900 39.920 38.000 0.034 0.000 1.219 95 I HN 0.498 nan 8.210 nan 0.000 0.450 96 E N 4.343 124.623 120.200 0.133 0.000 2.202 96 E HA 0.360 4.710 4.350 -0.001 0.000 0.272 96 E C -0.677 176.010 176.600 0.145 0.000 0.951 96 E CA -0.803 55.661 56.400 0.106 0.000 0.813 96 E CB 2.153 31.884 29.700 0.052 0.000 1.151 96 E HN 0.418 nan 8.360 nan 0.000 0.398 102 F N 0.448 120.452 119.950 0.091 0.000 2.397 102 F HA 0.550 5.077 4.527 -0.001 0.000 0.331 102 F C -0.072 175.784 175.800 0.093 0.000 1.090 102 F CA -0.763 57.285 58.000 0.079 0.000 1.065 102 F CB 1.897 40.947 39.000 0.084 0.000 1.184 102 F HN 0.216 nan 8.300 nan 0.000 0.499 103 V N 3.630 123.698 119.914 0.256 0.000 2.409 103 V HA 0.426 4.546 4.120 -0.001 0.000 0.291 103 V C -0.648 175.566 176.094 0.201 0.000 1.020 103 V CA -0.823 61.590 62.300 0.189 0.000 0.848 103 V CB 1.689 33.575 31.823 0.105 0.000 0.990 103 V HN 0.484 nan 8.190 nan 0.000 0.430 104 V N 5.806 125.856 119.914 0.226 0.000 2.347 104 V HA 0.404 4.523 4.120 -0.001 0.000 0.280 104 V C 0.059 176.284 176.094 0.217 0.000 1.021 104 V CA -0.843 61.586 62.300 0.215 0.000 0.847 104 V CB 1.407 33.364 31.823 0.222 0.000 0.990 104 V HN 0.807 nan 8.190 nan 0.000 0.444 105 K N 3.436 123.930 120.400 0.158 0.000 2.240 105 K HA 0.554 4.874 4.320 -0.001 0.000 0.271 105 K C 0.276 176.965 176.600 0.148 0.000 1.018 105 K CA -0.428 55.938 56.287 0.130 0.000 0.874 105 K CB 1.653 34.200 32.500 0.078 0.000 1.098 105 K HN 0.804 nan 8.250 nan 0.000 0.458 106 T N -1.446 113.210 114.554 0.170 0.000 2.936 106 T HA 0.204 4.554 4.350 -0.001 0.000 0.282 106 T C 1.111 175.874 174.700 0.105 0.000 1.003 106 T CA -0.850 61.342 62.100 0.153 0.000 1.005 106 T CB 1.781 70.771 68.868 0.202 0.000 1.097 106 T HN 0.612 nan 8.240 nan 0.000 0.532 107 K N 0.056 120.507 120.400 0.085 0.000 2.103 107 K HA 0.000 4.320 4.320 -0.001 0.000 0.204 107 K C 2.190 178.824 176.600 0.057 0.000 1.052 107 K CA 0.972 57.296 56.287 0.062 0.000 0.945 107 K CB 0.013 32.543 32.500 0.049 0.000 0.722 107 K HN 0.731 nan 8.250 nan 0.000 0.443 108 R N -1.178 119.362 120.500 0.067 0.000 2.513 108 R HA 0.131 4.471 4.340 -0.001 0.000 0.245 108 R C 0.550 176.897 176.300 0.078 0.000 0.908 108 R CA -0.131 56.005 56.100 0.060 0.000 1.023 108 R CB 0.591 30.920 30.300 0.048 0.000 1.338 108 R HN -0.106 nan 8.270 nan 0.000 0.575 109 K N 1.206 121.680 120.400 0.122 0.000 2.373 109 K HA 0.277 4.596 4.320 -0.001 0.000 0.202 109 K C 0.327 177.034 176.600 0.179 0.000 1.025 109 K CA 0.635 57.030 56.287 0.179 0.000 1.115 109 K CB 1.456 34.104 32.500 0.248 0.000 0.858 109 K HN 0.398 nan 8.250 nan 0.000 0.525 110 G N 1.936 110.782 108.800 0.078 0.000 2.660 110 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.247 110 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.247 110 G C -1.224 173.577 174.900 -0.165 0.000 1.328 110 G CA -0.809 44.242 45.100 -0.082 0.000 0.884 110 G HN 0.199 nan 8.290 nan 0.000 0.531 111 E N -0.774 119.221 120.200 -0.343 0.000 2.214 111 E HA 0.696 5.045 4.350 -0.001 0.000 0.274 111 E C -0.992 175.233 176.600 -0.625 0.000 0.977 111 E CA -0.459 55.786 56.400 -0.258 0.000 0.827 111 E CB 1.534 31.173 29.700 -0.101 0.000 1.130 111 E HN 0.336 nan 8.360 nan 0.000 0.394 112 F N 0.457 120.480 119.950 0.122 0.000 2.603 112 F HA 0.427 4.953 4.527 -0.001 0.000 0.317 112 F C 0.231 176.151 175.800 0.199 0.000 1.066 112 F CA -1.062 57.051 58.000 0.189 0.000 0.941 112 F CB 1.617 40.748 39.000 0.218 0.000 1.291 112 F HN 0.066 nan 8.300 nan 0.000 0.472 113 K N 1.295 121.931 120.400 0.394 0.000 2.156 113 K HA 0.946 5.266 4.320 -0.001 0.000 0.250 113 K C -1.137 175.689 176.600 0.377 0.000 0.955 113 K CA -1.128 55.338 56.287 0.298 0.000 0.855 113 K CB 2.294 34.900 32.500 0.177 0.000 1.101 113 K HN 0.723 nan 8.250 nan 0.000 0.434 114 A N 1.051 124.077 122.820 0.344 0.000 2.589 114 A HA 0.267 4.586 4.320 -0.001 0.000 0.296 114 A C -0.647 177.175 177.584 0.396 0.000 1.062 114 A CA -0.666 51.593 52.037 0.371 0.000 0.686 114 A CB 1.206 20.417 19.000 0.353 0.000 1.282 114 A HN 0.713 nan 8.150 nan 0.000 0.404 115 D N 0.613 121.225 120.400 0.354 0.000 2.277 115 D HA 0.085 4.725 4.640 -0.001 0.000 0.208 115 D C 0.808 177.467 176.300 0.599 0.000 0.962 115 D CA 1.996 56.230 54.000 0.390 0.000 0.865 115 D CB 0.319 41.286 40.800 0.279 0.000 0.939 115 D HN 0.745 nan 8.370 nan 0.000 0.510 116 S N -1.160 114.817 115.700 0.462 0.000 2.570 116 S HA 0.620 5.089 4.470 -0.001 0.000 0.270 116 S C -0.977 173.659 174.600 0.059 0.000 1.149 116 S CA -0.873 57.509 58.200 0.303 0.000 0.837 116 S CB 2.525 65.959 63.200 0.390 0.000 1.124 116 S HN -0.192 nan 8.310 nan 0.000 0.465 117 V N 1.646 121.459 119.914 -0.170 0.000 2.709 117 V HA 0.567 4.686 4.120 -0.001 0.000 0.308 117 V C -0.964 175.118 176.094 -0.021 0.000 1.062 117 V CA -0.658 61.546 62.300 -0.160 0.000 0.901 117 V CB 1.721 33.304 31.823 -0.400 0.000 1.003 117 V HN 0.923 nan 8.190 nan 0.000 0.425 118 I N 5.115 125.694 120.570 0.016 0.000 2.382 118 I HA 0.423 4.593 4.170 -0.001 0.000 0.286 118 I C -0.668 175.441 176.117 -0.012 0.000 1.002 118 I CA -0.447 60.884 61.300 0.053 0.000 1.135 118 I CB 1.641 39.673 38.000 0.053 0.000 1.288 118 I HN 0.336 nan 8.210 nan 0.000 0.448 119 L N 6.171 127.386 121.223 -0.013 0.000 2.260 119 L HA 0.464 4.803 4.340 -0.001 0.000 0.289 119 L C 0.830 177.669 176.870 -0.051 0.000 1.057 119 L CA -0.169 54.646 54.840 -0.041 0.000 0.811 119 L CB 0.956 43.006 42.059 -0.015 0.000 1.184 119 L HN 0.786 nan 8.230 nan 0.000 0.429 120 G N 3.959 112.707 108.800 -0.087 0.000 4.959 120 G HA2 0.274 4.233 3.960 -0.001 0.000 0.297 120 G HA3 0.274 4.233 3.960 -0.001 0.000 0.297 120 G C 0.806 175.639 174.900 -0.113 0.000 1.351 120 G CA -0.258 44.792 45.100 -0.082 0.000 1.016 120 G HN 0.782 nan 8.290 nan 0.000 0.592 121 I N -1.859 118.627 120.570 -0.139 0.000 3.564 121 I HA 0.347 4.516 4.170 -0.001 0.000 0.294 121 I C 1.289 177.325 176.117 -0.134 0.000 1.289 121 I CA 0.238 61.425 61.300 -0.188 0.000 1.325 121 I CB -0.352 37.444 38.000 -0.341 0.000 1.039 121 I HN 0.299 nan 8.210 nan 0.000 0.474 122 G N 2.078 110.829 108.800 -0.081 0.000 2.591 122 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.278 122 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.278 122 G C -0.088 174.789 174.900 -0.038 0.000 1.293 122 G CA 0.942 46.017 45.100 -0.043 0.000 0.930 122 G HN 1.007 nan 8.290 nan 0.000 0.562 123 V N -3.795 116.120 119.914 0.001 0.000 3.040 123 V HA 0.865 4.984 4.120 -0.001 0.000 0.312 123 V C -0.160 176.001 176.094 0.112 0.000 1.115 123 V CA -1.246 61.080 62.300 0.043 0.000 0.998 123 V CB 1.966 33.863 31.823 0.123 0.000 1.042 123 V HN 0.881 nan 8.190 nan 0.000 0.433 124 K N 1.746 122.208 120.400 0.103 0.000 2.183 124 K HA 0.485 4.804 4.320 -0.001 0.000 0.274 124 K C -0.130 176.550 176.600 0.132 0.000 1.009 124 K CA -0.609 55.730 56.287 0.088 0.000 0.888 124 K CB 1.672 34.179 32.500 0.012 0.000 1.078 124 K HN 0.748 nan 8.250 nan 0.000 0.459 125 R N 2.884 123.437 120.500 0.088 0.000 2.537 125 R HA 0.055 4.394 4.340 -0.001 0.000 0.280 125 R C -0.481 175.691 176.300 -0.213 0.000 1.058 125 R CA -0.102 55.888 56.100 -0.183 0.000 1.057 125 R CB 0.538 30.736 30.300 -0.170 0.000 0.973 125 R HN 0.520 nan 8.270 nan 0.000 0.438 126 R N 3.702 124.024 120.500 -0.297 0.000 2.401 126 R HA 0.054 4.394 4.340 -0.001 0.000 0.299 126 R C -0.107 176.111 176.300 -0.136 0.000 1.064 126 R CA 0.169 56.172 56.100 -0.162 0.000 1.000 126 R CB 0.734 30.949 30.300 -0.141 0.000 0.973 126 R HN 0.468 nan 8.270 nan 0.000 0.438 127 K N 2.122 122.472 120.400 -0.084 0.000 2.126 127 K HA 0.066 4.385 4.320 -0.001 0.000 0.257 127 K C 0.587 177.181 176.600 -0.011 0.000 1.007 127 K CA -0.566 55.689 56.287 -0.054 0.000 0.928 127 K CB 0.911 33.383 32.500 -0.047 0.000 1.013 127 K HN 0.250 nan 8.250 nan 0.000 0.473 128 L N 1.101 122.340 121.223 0.026 0.000 2.296 128 L HA 0.263 4.603 4.340 -0.001 0.000 0.193 128 L C 0.409 177.300 176.870 0.034 0.000 1.123 128 L CA 1.812 56.676 54.840 0.041 0.000 0.805 128 L CB -0.451 41.651 42.059 0.072 0.000 1.004 128 L HN 0.958 nan 8.230 nan 0.000 0.478 129 G N 0.898 109.725 108.800 0.045 0.000 2.546 129 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.285 129 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.285 129 G C -0.225 174.695 174.900 0.034 0.000 1.105 129 G CA 0.293 45.414 45.100 0.035 0.000 1.189 129 G HN 0.971 nan 8.290 nan 0.000 0.534 130 V N -1.799 118.141 119.914 0.044 0.000 2.919 130 V HA 0.988 5.107 4.120 -0.001 0.000 0.316 130 V C -1.855 174.267 176.094 0.046 0.000 1.077 130 V CA -2.563 59.760 62.300 0.039 0.000 0.977 130 V CB 2.131 33.976 31.823 0.037 0.000 1.039 130 V HN 0.305 nan 8.190 nan 0.000 0.441 131 P HA 0.335 nan 4.420 nan 0.000 0.268 131 P C 0.826 178.177 177.300 0.086 0.000 1.204 131 P CA 1.446 64.576 63.100 0.050 0.000 0.768 131 P CB 1.048 32.772 31.700 0.040 0.000 0.842 132 G N 2.287 111.146 108.800 0.099 0.000 2.234 132 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.235 132 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.235 132 G C 1.037 176.068 174.900 0.218 0.000 0.997 132 G CA 0.424 45.651 45.100 0.212 0.000 0.623 132 G HN 0.560 nan 8.290 nan 0.000 0.514 133 E N 0.308 120.584 120.200 0.126 0.000 2.031 133 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 133 E C 2.396 179.055 176.600 0.099 0.000 0.994 133 E CA 1.736 58.205 56.400 0.114 0.000 0.800 133 E CB -0.116 29.646 29.700 0.103 0.000 0.752 133 E HN 0.713 nan 8.360 nan 0.000 0.447 134 Q N 0.077 119.910 119.800 0.054 0.000 2.083 134 Q HA -0.180 4.160 4.340 -0.001 0.000 0.198 134 Q C 2.123 178.094 176.000 -0.047 0.000 0.969 134 Q CA 1.577 57.393 55.803 0.021 0.000 0.838 134 Q CB -0.101 28.639 28.738 0.003 0.000 0.900 134 Q HN 0.446 nan 8.270 nan 0.000 0.436 135 E N -0.031 120.093 120.200 -0.126 0.000 2.204 135 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 135 E C 0.764 177.054 176.600 -0.517 0.000 0.990 135 E CA 0.964 57.161 56.400 -0.337 0.000 0.821 135 E CB -0.155 29.268 29.700 -0.463 0.000 0.750 135 E HN 0.305 nan 8.360 nan 0.000 0.477 136 F N 1.299 121.244 119.950 -0.008 0.000 2.664 136 F HA 0.393 4.920 4.527 -0.001 0.000 0.303 136 F C 0.828 176.613 175.800 -0.024 0.000 1.092 136 F CA -0.492 57.497 58.000 -0.018 0.000 1.305 136 F CB 0.257 39.240 39.000 -0.029 0.000 1.054 136 F HN -0.016 nan 8.300 nan 0.000 0.565 137 A N 0.248 123.114 122.820 0.076 0.000 2.566 137 A HA 0.378 4.698 4.320 -0.001 0.000 0.245 137 A C 1.638 179.254 177.584 0.054 0.000 1.056 137 A CA 0.913 52.991 52.037 0.069 0.000 0.757 137 A CB -0.759 18.285 19.000 0.073 0.000 0.979 137 A HN 0.994 nan 8.150 nan 0.000 0.508 138 G N 2.316 111.145 108.800 0.047 0.000 2.179 138 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.260 138 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.260 138 G C 0.530 175.463 174.900 0.055 0.000 0.977 138 G CA 0.773 45.897 45.100 0.041 0.000 0.641 138 G HN 0.969 nan 8.290 nan 0.000 0.533 139 R N -0.636 119.920 120.500 0.094 0.000 2.776 139 R HA 0.518 4.857 4.340 -0.001 0.000 0.391 139 R C 1.380 177.755 176.300 0.125 0.000 1.116 139 R CA 0.543 56.723 56.100 0.133 0.000 1.056 139 R CB 0.680 31.117 30.300 0.229 0.000 1.369 139 R HN 1.064 nan 8.270 nan 0.000 0.590 140 G N 0.268 109.116 108.800 0.080 0.000 2.551 140 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.186 140 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.186 140 G C 0.044 174.874 174.900 -0.116 0.000 1.002 140 G CA -0.755 44.382 45.100 0.061 0.000 0.723 140 G HN 0.163 nan 8.290 nan 0.000 0.481 141 I N 2.083 122.562 120.570 -0.151 0.000 2.385 141 I HA 0.615 4.784 4.170 -0.001 0.000 0.294 141 I C 0.194 176.011 176.117 -0.500 0.000 0.988 141 I CA -0.529 60.554 61.300 -0.362 0.000 1.265 141 I CB 1.794 39.641 38.000 -0.255 0.000 1.388 141 I HN 0.164 nan 8.210 nan 0.000 0.480 142 S N 4.467 119.681 115.700 -0.810 0.000 2.549 142 S HA 0.484 4.953 4.470 -0.001 0.000 0.280 142 S C -0.547 173.645 174.600 -0.680 0.000 1.109 142 S CA -0.448 57.342 58.200 -0.683 0.000 0.905 142 S CB 1.016 63.741 63.200 -0.792 0.000 1.081 142 S HN 0.455 nan 8.310 nan 0.000 0.477 143 Y N 1.444 121.717 120.300 -0.045 0.000 2.584 143 Y HA 0.425 4.975 4.550 -0.001 0.000 0.254 143 Y C 0.680 176.659 175.900 0.131 0.000 1.177 143 Y CA -0.538 57.586 58.100 0.038 0.000 1.216 143 Y CB 0.774 39.261 38.460 0.045 0.000 1.172 143 Y HN 0.623 nan 8.280 nan 0.000 0.529 144 C N -0.179 119.265 119.300 0.241 0.000 2.781 144 C HA 0.432 4.892 4.460 -0.001 0.000 0.348 144 C C 1.336 176.485 174.990 0.264 0.000 1.051 144 C CA -0.341 58.819 59.018 0.236 0.000 1.347 144 C CB -0.360 27.486 27.740 0.177 0.000 1.846 144 C HN 0.461 nan 8.230 nan 0.000 0.473 145 S N 2.646 118.464 115.700 0.196 0.000 2.348 145 S HA -0.143 4.326 4.470 -0.001 0.000 0.221 145 S C 1.840 176.403 174.600 -0.061 0.000 1.033 145 S CA 1.917 60.085 58.200 -0.053 0.000 1.010 145 S CB -0.086 62.999 63.200 -0.191 0.000 0.891 145 S HN 0.806 nan 8.310 nan 0.000 0.442 146 V N 1.382 121.293 119.914 -0.005 0.000 2.490 146 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 146 V C 2.375 178.484 176.094 0.025 0.000 1.061 146 V CA 1.399 63.707 62.300 0.012 0.000 1.064 146 V CB -1.083 30.766 31.823 0.043 0.000 0.670 146 V HN 0.607 nan 8.190 nan 0.000 0.461 147 C N 0.011 119.342 119.300 0.052 0.000 2.466 147 C HA -0.069 4.390 4.460 -0.001 0.000 0.278 147 C C 2.144 177.177 174.990 0.073 0.000 1.288 147 C CA 0.564 59.617 59.018 0.060 0.000 1.722 147 C CB -0.810 26.977 27.740 0.078 0.000 2.017 147 C HN 0.569 nan 8.230 nan 0.000 0.488 148 D N 0.520 121.006 120.400 0.144 0.000 2.369 148 D HA 0.188 4.828 4.640 -0.001 0.000 0.211 148 D C 2.009 178.432 176.300 0.204 0.000 1.077 148 D CA 0.652 54.794 54.000 0.236 0.000 0.842 148 D CB -0.178 40.872 40.800 0.417 0.000 0.947 148 D HN 0.416 nan 8.370 nan 0.000 0.509 149 A N 2.108 124.901 122.820 -0.045 0.000 1.917 149 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 149 A C -0.270 177.006 177.584 -0.513 0.000 1.182 149 A CA 1.365 53.258 52.037 -0.241 0.000 0.633 149 A CB -1.455 17.388 19.000 -0.262 0.000 0.819 149 A HN 0.160 nan 8.150 nan 0.000 0.448 150 P HA -0.105 nan 4.420 nan 0.000 0.221 150 P C 1.057 178.195 177.300 -0.271 0.000 1.145 150 P CA 0.780 63.390 63.100 -0.815 0.000 0.795 150 P CB -0.113 31.332 31.700 -0.424 0.000 0.775 151 L N -3.385 117.792 121.223 -0.077 0.000 2.492 151 L HA 0.043 4.383 4.340 -0.001 0.000 0.223 151 L C 0.794 177.508 176.870 -0.259 0.000 1.132 151 L CA 0.635 55.418 54.840 -0.094 0.000 0.850 151 L CB -0.423 41.619 42.059 -0.028 0.000 0.966 151 L HN -0.077 nan 8.230 nan 0.000 0.454 152 F N 0.073 120.009 119.950 -0.022 0.000 2.908 152 F HA 0.259 4.786 4.527 -0.001 0.000 0.328 152 F C 0.939 176.773 175.800 0.057 0.000 1.211 152 F CA -0.803 57.226 58.000 0.048 0.000 1.291 152 F CB -0.006 39.070 39.000 0.126 0.000 0.962 152 F HN -0.179 nan 8.300 nan 0.000 0.505 153 K N 1.306 121.787 120.400 0.134 0.000 2.451 153 K HA -0.026 4.294 4.320 -0.001 0.000 0.280 153 K C 0.618 177.290 176.600 0.120 0.000 1.020 153 K CA 0.375 56.773 56.287 0.184 0.000 1.008 153 K CB 0.184 32.789 32.500 0.175 0.000 0.917 153 K HN 0.261 nan 8.250 nan 0.000 0.478 154 N N 2.186 120.958 118.700 0.120 0.000 2.708 154 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 154 N C -1.067 174.495 175.510 0.086 0.000 1.097 154 N CA 1.022 54.121 53.050 0.082 0.000 0.710 154 N CB -0.528 37.990 38.487 0.053 0.000 1.032 154 N HN 0.550 nan 8.380 nan 0.000 0.551 155 R N -0.408 120.173 120.500 0.136 0.000 2.832 155 R HA 0.606 4.946 4.340 -0.001 0.000 0.271 155 R C 0.075 176.480 176.300 0.176 0.000 0.996 155 R CA -0.841 55.356 56.100 0.162 0.000 0.977 155 R CB 1.262 31.713 30.300 0.253 0.000 1.168 155 R HN -0.115 nan 8.270 nan 0.000 0.482 156 V N 2.315 122.329 119.914 0.168 0.000 2.509 156 V HA 0.423 4.542 4.120 -0.001 0.000 0.284 156 V C 0.310 176.529 176.094 0.208 0.000 1.047 156 V CA -0.475 61.924 62.300 0.165 0.000 0.952 156 V CB 1.487 33.416 31.823 0.176 0.000 0.988 156 V HN 0.615 nan 8.190 nan 0.000 0.469 157 V N 1.927 121.956 119.914 0.193 0.000 3.160 157 V HA 1.070 5.190 4.120 -0.001 0.000 0.310 157 V C -0.390 175.841 176.094 0.228 0.000 1.181 157 V CA -0.888 61.531 62.300 0.197 0.000 1.047 157 V CB 1.974 33.889 31.823 0.153 0.000 1.068 157 V HN 1.106 nan 8.190 nan 0.000 0.441 158 A N 1.068 124.014 122.820 0.211 0.000 2.386 158 A HA 0.918 5.237 4.320 -0.001 0.000 0.311 158 A C -1.027 176.668 177.584 0.185 0.000 1.068 158 A CA -0.720 51.444 52.037 0.212 0.000 0.743 158 A CB 1.982 21.072 19.000 0.151 0.000 1.258 158 A HN 1.420 nan 8.150 nan 0.000 0.429 159 V N 2.896 122.899 119.914 0.149 0.000 2.495 159 V HA 0.462 4.581 4.120 -0.001 0.000 0.298 159 V C -0.544 175.615 176.094 0.109 0.000 1.031 159 V CA -0.228 62.143 62.300 0.120 0.000 0.871 159 V CB 1.523 33.367 31.823 0.034 0.000 0.988 159 V HN 0.734 nan 8.190 nan 0.000 0.432 160 I N 4.026 124.652 120.570 0.093 0.000 2.378 160 I HA 0.873 5.043 4.170 -0.001 0.000 0.291 160 I C 0.553 176.717 176.117 0.080 0.000 0.992 160 I CA -0.065 61.294 61.300 0.098 0.000 1.154 160 I CB 1.699 39.748 38.000 0.080 0.000 1.315 160 I HN 0.864 nan 8.210 nan 0.000 0.448 161 G N 3.406 112.268 108.800 0.103 0.000 2.351 161 G HA2 0.303 4.263 3.960 -0.001 0.000 0.353 161 G HA3 0.303 4.263 3.960 -0.001 0.000 0.353 161 G C -0.236 174.561 174.900 -0.172 0.000 1.358 161 G CA -0.241 44.874 45.100 0.026 0.000 0.995 161 G HN 0.859 nan 8.290 nan 0.000 0.611 162 G N -0.975 107.550 108.800 -0.459 0.000 4.213 162 G HA2 0.670 4.629 3.960 -0.001 0.000 0.274 162 G HA3 0.670 4.629 3.960 -0.001 0.000 0.274 162 G C 0.639 175.370 174.900 -0.282 0.000 1.033 162 G CA 1.224 45.929 45.100 -0.657 0.000 0.822 162 G HN 1.464 nan 8.290 nan 0.000 0.432 163 G N -0.029 108.676 108.800 -0.159 0.000 2.531 163 G HA2 0.393 4.352 3.960 -0.001 0.000 0.281 163 G HA3 0.393 4.352 3.960 -0.001 0.000 0.281 163 G C 0.406 175.270 174.900 -0.059 0.000 1.382 163 G CA -0.063 45.010 45.100 -0.045 0.000 1.045 163 G HN -0.083 nan 8.290 nan 0.000 0.533 164 D N -0.396 120.006 120.400 0.003 0.000 2.123 164 D HA -0.095 4.544 4.640 -0.001 0.000 0.196 164 D C 2.760 178.968 176.300 -0.152 0.000 0.992 164 D CA 1.420 55.387 54.000 -0.055 0.000 0.833 164 D CB -0.186 40.640 40.800 0.043 0.000 0.954 164 D HN 0.210 nan 8.370 nan 0.000 0.455 165 S N 0.354 116.033 115.700 -0.036 0.000 2.359 165 S HA -0.195 4.274 4.470 -0.001 0.000 0.224 165 S C 2.076 176.638 174.600 -0.063 0.000 1.035 165 S CA 1.384 59.586 58.200 0.002 0.000 1.018 165 S CB -0.236 63.055 63.200 0.151 0.000 0.876 165 S HN 0.391 nan 8.310 nan 0.000 0.448 166 A N 1.342 124.111 122.820 -0.086 0.000 1.873 166 A HA 0.021 4.341 4.320 -0.001 0.000 0.215 166 A C 2.063 179.524 177.584 -0.205 0.000 1.186 166 A CA 1.019 52.981 52.037 -0.124 0.000 0.616 166 A CB -0.588 18.328 19.000 -0.140 0.000 0.823 166 A HN 0.387 nan 8.150 nan 0.000 0.442 167 L N -0.157 120.902 121.223 -0.274 0.000 2.056 167 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 167 L C 2.409 179.118 176.870 -0.267 0.000 1.078 167 L CA 1.905 56.565 54.840 -0.300 0.000 0.749 167 L CB -1.519 40.373 42.059 -0.278 0.000 0.901 167 L HN 0.543 nan 8.230 nan 0.000 0.433 168 E N -0.433 119.546 120.200 -0.368 0.000 2.150 168 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 168 E C 2.134 178.613 176.600 -0.202 0.000 0.985 168 E CA 0.929 57.110 56.400 -0.365 0.000 0.814 168 E CB -0.195 29.240 29.700 -0.442 0.000 0.752 168 E HN 0.544 nan 8.360 nan 0.000 0.466 169 G N 1.447 110.143 108.800 -0.174 0.000 2.421 169 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 169 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 169 G C 1.717 176.505 174.900 -0.186 0.000 1.171 169 G CA 0.881 45.885 45.100 -0.160 0.000 0.775 169 G HN 0.349 nan 8.290 nan 0.000 0.543 170 A N 0.677 123.401 122.820 -0.160 0.000 1.972 170 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 170 A C 2.168 179.693 177.584 -0.099 0.000 1.169 170 A CA 2.263 54.224 52.037 -0.127 0.000 0.635 170 A CB -0.375 18.572 19.000 -0.088 0.000 0.810 170 A HN 0.425 nan 8.150 nan 0.000 0.446 171 E N 0.034 120.178 120.200 -0.094 0.000 2.051 171 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 171 E C 1.648 178.217 176.600 -0.051 0.000 0.991 171 E CA 1.527 57.891 56.400 -0.060 0.000 0.799 171 E CB -0.401 29.268 29.700 -0.050 0.000 0.748 171 E HN 0.450 nan 8.360 nan 0.000 0.449 172 I N -0.038 120.500 120.570 -0.054 0.000 2.353 172 I HA -0.087 4.082 4.170 -0.001 0.000 0.248 172 I C 2.000 178.145 176.117 0.046 0.000 1.119 172 I CA 1.035 62.340 61.300 0.008 0.000 1.417 172 I CB -0.211 37.809 38.000 0.034 0.000 1.078 172 I HN 0.208 nan 8.210 nan 0.000 0.421 173 L N 0.121 121.302 121.223 -0.071 0.000 2.131 173 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 173 L C 2.658 179.515 176.870 -0.022 0.000 1.092 173 L CA 1.493 56.275 54.840 -0.097 0.000 0.759 173 L CB -0.728 41.139 42.059 -0.321 0.000 0.903 173 L HN 0.420 nan 8.230 nan 0.000 0.435 174 S N -1.714 113.957 115.700 -0.048 0.000 2.419 174 S HA -0.155 4.314 4.470 -0.001 0.000 0.233 174 S C 2.041 176.617 174.600 -0.040 0.000 1.016 174 S CA 1.393 59.565 58.200 -0.046 0.000 0.974 174 S CB -0.278 62.888 63.200 -0.057 0.000 0.786 174 S HN 0.331 nan 8.310 nan 0.000 0.492 175 S N 0.395 116.066 115.700 -0.048 0.000 2.387 175 S HA 0.112 4.581 4.470 -0.001 0.000 0.226 175 S C 1.420 175.921 174.600 -0.165 0.000 1.026 175 S CA 1.034 59.153 58.200 -0.136 0.000 0.972 175 S CB -0.416 62.650 63.200 -0.223 0.000 0.814 175 S HN 0.705 nan 8.310 nan 0.000 0.477 176 Y N 1.536 121.819 120.300 -0.029 0.000 2.301 176 Y HA 0.259 4.808 4.550 -0.001 0.000 0.295 176 Y C 1.663 177.570 175.900 0.013 0.000 1.126 176 Y CA 0.182 58.280 58.100 -0.003 0.000 1.154 176 Y CB -0.362 38.107 38.460 0.015 0.000 1.075 176 Y HN 0.064 nan 8.280 nan 0.000 0.534 177 S N -0.246 115.560 115.700 0.176 0.000 2.614 177 S HA 0.034 4.503 4.470 -0.001 0.000 0.265 177 S C 1.322 175.960 174.600 0.062 0.000 1.303 177 S CA 0.025 58.299 58.200 0.124 0.000 1.000 177 S CB 1.227 64.481 63.200 0.089 0.000 0.935 177 S HN 0.247 nan 8.310 nan 0.000 0.551 178 T N 1.454 116.045 114.554 0.061 0.000 2.674 178 T HA -0.031 4.318 4.350 -0.001 0.000 0.265 178 T C 0.710 175.401 174.700 -0.015 0.000 1.039 178 T CA 1.275 63.391 62.100 0.027 0.000 1.150 178 T CB -0.128 68.765 68.868 0.042 0.000 0.864 178 T HN 0.569 nan 8.240 nan 0.000 0.427 179 K N -0.059 120.325 120.400 -0.026 0.000 2.568 179 K HA 0.510 4.830 4.320 -0.001 0.000 0.273 179 K C -2.305 174.221 176.600 -0.123 0.000 0.951 179 K CA -0.611 55.607 56.287 -0.116 0.000 0.854 179 K CB 2.100 34.487 32.500 -0.188 0.000 1.424 179 K HN -0.122 nan 8.250 nan 0.000 0.427 180 V N 3.270 123.072 119.914 -0.187 0.000 2.540 180 V HA 0.413 4.533 4.120 -0.001 0.000 0.302 180 V C -1.397 174.583 176.094 -0.190 0.000 1.035 180 V CA -0.723 61.509 62.300 -0.114 0.000 0.873 180 V CB 1.316 33.095 31.823 -0.073 0.000 0.992 180 V HN 0.634 nan 8.190 nan 0.000 0.428 181 Y N 4.643 124.977 120.300 0.057 0.000 2.353 181 Y HA 0.552 5.102 4.550 -0.001 0.000 0.340 181 Y C -0.083 175.885 175.900 0.113 0.000 0.972 181 Y CA -0.592 57.560 58.100 0.088 0.000 1.157 181 Y CB 1.622 40.127 38.460 0.073 0.000 1.157 181 Y HN 0.506 nan 8.280 nan 0.000 0.495 182 L N 6.409 127.812 121.223 0.301 0.000 2.264 182 L HA 0.538 4.877 4.340 -0.001 0.000 0.287 182 L C -1.024 176.049 176.870 0.339 0.000 1.039 182 L CA -0.443 54.559 54.840 0.270 0.000 0.829 182 L CB -0.156 42.064 42.059 0.268 0.000 1.211 182 L HN 0.466 nan 8.230 nan 0.000 0.427 183 I N 5.091 125.821 120.570 0.267 0.000 2.336 183 I HA 0.370 4.539 4.170 -0.001 0.000 0.292 183 I C -0.764 175.530 176.117 0.295 0.000 0.991 183 I CA -0.520 60.929 61.300 0.247 0.000 1.227 183 I CB 1.146 39.246 38.000 0.167 0.000 1.366 183 I HN 0.598 nan 8.210 nan 0.000 0.466 184 H N 5.301 124.456 119.070 0.142 0.000 2.865 184 H HA 0.374 4.930 4.556 -0.001 0.000 0.362 184 H C 0.340 175.682 175.328 0.023 0.000 1.114 184 H CA -1.315 54.797 56.048 0.107 0.000 1.208 184 H CB 1.587 31.463 29.762 0.191 0.000 1.727 184 H HN 0.584 nan 8.280 nan 0.000 0.534 185 R N 2.405 122.727 120.500 -0.297 0.000 2.235 185 R HA 0.135 4.475 4.340 -0.001 0.000 0.213 185 R C -0.071 175.988 176.300 -0.401 0.000 1.059 185 R CA 0.291 56.221 56.100 -0.283 0.000 0.997 185 R CB 0.195 30.397 30.300 -0.163 0.000 0.884 185 R HN 0.161 nan 8.270 nan 0.000 0.462 186 R N 1.088 121.125 120.500 -0.772 0.000 2.549 186 R HA 0.066 4.405 4.340 -0.001 0.000 0.259 186 R C 0.316 176.422 176.300 -0.322 0.000 1.095 186 R CA -0.611 55.214 56.100 -0.458 0.000 1.148 186 R CB 0.329 30.402 30.300 -0.378 0.000 1.181 186 R HN 0.036 nan 8.270 nan 0.000 0.571 187 D N -0.406 119.871 120.400 -0.204 0.000 2.224 187 D HA -0.081 4.558 4.640 -0.001 0.000 0.205 187 D C -0.092 176.076 176.300 -0.219 0.000 0.965 187 D CA 1.032 54.931 54.000 -0.169 0.000 0.852 187 D CB 0.487 41.225 40.800 -0.104 0.000 0.947 187 D HN 0.605 nan 8.370 nan 0.000 0.494 188 T N -3.866 110.558 114.554 -0.217 0.000 2.841 188 T HA 0.511 4.861 4.350 -0.001 0.000 0.296 188 T C -0.404 174.180 174.700 -0.193 0.000 1.166 188 T CA -0.998 60.944 62.100 -0.264 0.000 1.007 188 T CB 0.873 69.684 68.868 -0.095 0.000 1.253 188 T HN -0.159 nan 8.240 nan 0.000 0.511 189 F N 1.406 121.366 119.950 0.016 0.000 2.370 189 F HA 0.513 5.039 4.527 -0.001 0.000 0.324 189 F C 1.771 177.573 175.800 0.002 0.000 1.116 189 F CA -1.190 56.799 58.000 -0.020 0.000 1.123 189 F CB 1.337 40.244 39.000 -0.156 0.000 1.238 189 F HN 0.795 nan 8.300 nan 0.000 0.536 190 K N 0.439 120.959 120.400 0.199 0.000 2.373 190 K HA 0.601 4.920 4.320 -0.001 0.000 0.202 190 K C 0.246 176.909 176.600 0.105 0.000 1.025 190 K CA -0.082 56.283 56.287 0.131 0.000 1.115 190 K CB 0.265 32.838 32.500 0.121 0.000 0.858 190 K HN 0.506 nan 8.250 nan 0.000 0.525 191 A N 1.714 124.594 122.820 0.100 0.000 2.327 191 A HA 0.133 4.453 4.320 -0.001 0.000 0.255 191 A C -0.204 177.455 177.584 0.125 0.000 1.099 191 A CA -0.418 51.683 52.037 0.107 0.000 0.801 191 A CB 0.154 19.194 19.000 0.066 0.000 1.062 191 A HN 0.402 nan 8.150 nan 0.000 0.496 192 Q N 0.164 120.062 119.800 0.163 0.000 2.315 192 Q HA 0.035 4.374 4.340 -0.001 0.000 0.289 192 Q C -1.618 174.375 176.000 -0.012 0.000 1.044 192 Q CA -1.101 54.718 55.803 0.026 0.000 0.920 192 Q CB 0.096 28.748 28.738 -0.142 0.000 1.214 192 Q HN 0.439 nan 8.270 nan 0.000 0.392 193 P HA -0.227 nan 4.420 nan 0.000 0.216 193 P C 1.116 178.391 177.300 -0.043 0.000 1.153 193 P CA 0.994 64.088 63.100 -0.010 0.000 0.858 193 P CB 0.095 31.786 31.700 -0.014 0.000 0.789 194 I N -2.006 118.472 120.570 -0.152 0.000 2.361 194 I HA -0.242 3.927 4.170 -0.001 0.000 0.251 194 I C 1.686 177.728 176.117 -0.125 0.000 1.133 194 I CA 1.567 62.756 61.300 -0.184 0.000 1.413 194 I CB -0.828 36.985 38.000 -0.311 0.000 1.073 194 I HN -0.082 nan 8.210 nan 0.000 0.424 195 Y N -0.488 119.805 120.300 -0.012 0.000 2.243 195 Y HA -0.019 4.530 4.550 -0.001 0.000 0.293 195 Y C 2.579 178.463 175.900 -0.026 0.000 1.124 195 Y CA 1.190 59.272 58.100 -0.030 0.000 1.159 195 Y CB -1.218 37.210 38.460 -0.054 0.000 1.008 195 Y HN -0.031 nan 8.280 nan 0.000 0.527 196 V N -0.039 119.952 119.914 0.129 0.000 2.427 196 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 196 V C 2.198 178.389 176.094 0.162 0.000 1.051 196 V CA 1.799 64.163 62.300 0.108 0.000 1.048 196 V CB -0.390 31.508 31.823 0.125 0.000 0.666 196 V HN 0.282 nan 8.190 nan 0.000 0.456 197 E N 0.230 120.497 120.200 0.112 0.000 2.106 197 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 197 E C 2.363 179.016 176.600 0.089 0.000 0.984 197 E CA 1.691 58.151 56.400 0.099 0.000 0.806 197 E CB -0.644 29.087 29.700 0.053 0.000 0.750 197 E HN 0.586 nan 8.360 nan 0.000 0.458 198 T N 1.150 115.753 114.554 0.081 0.000 2.708 198 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 198 T C 2.137 176.879 174.700 0.069 0.000 1.037 198 T CA 1.278 63.418 62.100 0.067 0.000 1.146 198 T CB -0.233 68.685 68.868 0.084 0.000 0.865 198 T HN -0.026 nan 8.240 nan 0.000 0.435 199 V N 1.259 121.235 119.914 0.103 0.000 2.427 199 V HA -0.116 4.004 4.120 -0.001 0.000 0.248 199 V C 2.456 178.618 176.094 0.114 0.000 1.051 199 V CA 1.420 63.784 62.300 0.107 0.000 1.048 199 V CB -0.488 31.416 31.823 0.136 0.000 0.666 199 V HN 0.406 nan 8.190 nan 0.000 0.456 200 K N 0.066 120.584 120.400 0.195 0.000 2.211 200 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 200 K C 1.907 178.493 176.600 -0.023 0.000 1.047 200 K CA 1.229 57.579 56.287 0.105 0.000 0.935 200 K CB -0.058 32.570 32.500 0.213 0.000 0.728 200 K HN 0.397 nan 8.250 nan 0.000 0.452 201 K N 0.306 120.709 120.400 0.005 0.000 2.487 201 K HA 0.028 4.347 4.320 -0.001 0.000 0.192 201 K C -0.313 176.262 176.600 -0.043 0.000 1.027 201 K CA 0.271 56.547 56.287 -0.020 0.000 1.054 201 K CB 0.415 32.914 32.500 -0.003 0.000 0.824 201 K HN -0.105 nan 8.250 nan 0.000 0.510 202 K N 1.668 122.034 120.400 -0.056 0.000 2.276 202 K HA 0.089 4.409 4.320 -0.001 0.000 0.285 202 K C -1.795 174.744 176.600 -0.101 0.000 1.062 202 K CA -1.796 54.450 56.287 -0.069 0.000 0.918 202 K CB 1.086 33.548 32.500 -0.062 0.000 1.055 202 K HN -0.082 nan 8.250 nan 0.000 0.477 203 P HA -0.098 nan 4.420 nan 0.000 0.229 203 P C 0.222 177.454 177.300 -0.113 0.000 1.160 203 P CA 0.915 63.957 63.100 -0.097 0.000 0.777 203 P CB 0.324 31.982 31.700 -0.070 0.000 0.814 204 N N -0.186 118.447 118.700 -0.111 0.000 2.273 204 N HA 0.082 4.822 4.740 -0.001 0.000 0.231 204 N C -0.624 174.789 175.510 -0.161 0.000 1.134 204 N CA -0.406 52.567 53.050 -0.128 0.000 0.856 204 N CB -0.023 38.407 38.487 -0.095 0.000 1.068 204 N HN -0.091 nan 8.380 nan 0.000 0.510 205 V N 0.753 120.564 119.914 -0.172 0.000 2.409 205 V HA 0.313 4.433 4.120 -0.001 0.000 0.291 205 V C -0.336 175.613 176.094 -0.242 0.000 1.020 205 V CA -0.858 61.340 62.300 -0.170 0.000 0.848 205 V CB 1.815 33.580 31.823 -0.097 0.000 0.990 205 V HN 0.288 nan 8.190 nan 0.000 0.430 206 E N 4.463 124.548 120.200 -0.193 0.000 2.158 206 E HA 0.476 4.825 4.350 -0.001 0.000 0.271 206 E C -1.401 175.298 176.600 0.165 0.000 0.911 206 E CA -0.692 55.634 56.400 -0.123 0.000 0.767 206 E CB 1.016 30.641 29.700 -0.125 0.000 1.120 206 E HN 0.434 nan 8.360 nan 0.000 0.405 207 F N 3.344 123.377 119.950 0.138 0.000 2.467 207 F HA 0.195 4.721 4.527 -0.001 0.000 0.362 207 F C 0.326 176.238 175.800 0.186 0.000 1.090 207 F CA -0.952 57.186 58.000 0.230 0.000 1.202 207 F CB 1.327 40.478 39.000 0.253 0.000 1.113 207 F HN 0.210 nan 8.300 nan 0.000 0.541 208 V N 6.141 126.296 119.914 0.402 0.000 2.271 208 V HA 0.245 4.364 4.120 -0.001 0.000 0.259 208 V C 0.244 176.439 176.094 0.168 0.000 1.030 208 V CA -0.452 61.998 62.300 0.250 0.000 0.957 208 V CB -0.094 31.871 31.823 0.236 0.000 1.186 208 V HN 0.552 nan 8.190 nan 0.000 0.471 209 L N 1.792 123.070 121.223 0.092 0.000 2.475 209 L HA 0.452 4.791 4.340 -0.001 0.000 0.253 209 L C 1.213 178.057 176.870 -0.043 0.000 1.198 209 L CA -0.329 54.486 54.840 -0.042 0.000 0.814 209 L CB 0.198 42.154 42.059 -0.172 0.000 1.134 209 L HN 0.540 nan 8.230 nan 0.000 0.478 210 N N -0.143 118.492 118.700 -0.109 0.000 2.708 210 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 210 N C -0.913 174.565 175.510 -0.054 0.000 1.097 210 N CA 0.918 53.911 53.050 -0.094 0.000 0.710 210 N CB -0.931 37.517 38.487 -0.066 0.000 1.032 210 N HN 0.583 nan 8.380 nan 0.000 0.551 211 S N -1.058 114.619 115.700 -0.038 0.000 2.595 211 S HA 0.812 5.281 4.470 -0.001 0.000 0.281 211 S C 0.095 174.696 174.600 0.002 0.000 1.117 211 S CA -0.647 57.549 58.200 -0.007 0.000 0.873 211 S CB 3.240 66.454 63.200 0.023 0.000 1.108 211 S HN 0.240 nan 8.310 nan 0.000 0.477 212 V N -1.359 118.559 119.914 0.006 0.000 3.040 212 V HA 0.818 4.937 4.120 -0.001 0.000 0.312 212 V C -0.674 175.430 176.094 0.017 0.000 1.115 212 V CA -0.898 61.411 62.300 0.014 0.000 0.998 212 V CB 1.509 33.334 31.823 0.003 0.000 1.042 212 V HN 0.589 nan 8.190 nan 0.000 0.433 213 V N 3.258 123.186 119.914 0.023 0.000 2.461 213 V HA 0.388 4.508 4.120 -0.001 0.000 0.275 213 V C 1.033 177.135 176.094 0.012 0.000 1.047 213 V CA -0.250 62.059 62.300 0.015 0.000 0.955 213 V CB 1.212 33.047 31.823 0.020 0.000 0.988 213 V HN 0.975 nan 8.190 nan 0.000 0.471 214 K N 2.879 123.282 120.400 0.005 0.000 2.276 214 K HA 0.250 4.569 4.320 -0.001 0.000 0.198 214 K C 0.536 177.143 176.600 0.012 0.000 1.052 214 K CA 0.522 56.813 56.287 0.007 0.000 0.984 214 K CB 0.701 33.202 32.500 0.002 0.000 0.836 214 K HN 0.848 nan 8.250 nan 0.000 0.490 215 E N -0.360 119.846 120.200 0.010 0.000 2.388 215 E HA 0.272 4.622 4.350 -0.001 0.000 0.281 215 E C -1.591 175.016 176.600 0.013 0.000 1.046 215 E CA -0.425 55.988 56.400 0.022 0.000 0.825 215 E CB 1.350 31.065 29.700 0.024 0.000 1.243 215 E HN -0.098 nan 8.360 nan 0.000 0.438 216 I N 2.946 123.539 120.570 0.037 0.000 2.406 216 I HA 0.429 4.598 4.170 -0.001 0.000 0.290 216 I C -0.380 175.752 176.117 0.025 0.000 0.999 216 I CA -0.619 60.681 61.300 0.001 0.000 1.124 216 I CB 1.613 39.626 38.000 0.021 0.000 1.289 216 I HN 0.346 nan 8.210 nan 0.000 0.441 217 K N 3.917 124.256 120.400 -0.102 0.000 2.350 217 K HA 0.928 5.247 4.320 -0.001 0.000 0.241 217 K C -0.296 176.072 176.600 -0.387 0.000 0.994 217 K CA -0.919 55.315 56.287 -0.089 0.000 0.839 217 K CB 2.731 35.212 32.500 -0.031 0.000 1.244 217 K HN 0.790 nan 8.250 nan 0.000 0.443 218 G N 0.255 108.919 108.800 -0.227 0.000 2.321 218 G HA2 0.111 4.070 3.960 -0.001 0.000 0.296 218 G HA3 0.111 4.070 3.960 -0.001 0.000 0.296 218 G C -1.192 173.797 174.900 0.148 0.000 1.287 218 G CA -0.503 44.434 45.100 -0.272 0.000 0.846 218 G HN 0.520 nan 8.290 nan 0.000 0.508 219 D N -0.331 120.152 120.400 0.137 0.000 2.838 219 D HA 0.171 4.811 4.640 -0.001 0.000 0.245 219 D C 1.880 178.347 176.300 0.278 0.000 1.424 219 D CA 0.204 54.312 54.000 0.179 0.000 1.214 219 D CB 0.175 41.026 40.800 0.084 0.000 0.937 219 D HN 0.328 nan 8.370 nan 0.000 0.232 220 K N 0.469 120.977 120.400 0.180 0.000 2.167 220 K HA 0.075 4.395 4.320 -0.001 0.000 0.203 220 K C 0.838 177.596 176.600 0.263 0.000 1.052 220 K CA 0.477 56.867 56.287 0.173 0.000 0.956 220 K CB 0.555 33.106 32.500 0.085 0.000 0.735 220 K HN 0.152 nan 8.250 nan 0.000 0.451 221 V N -2.929 117.099 119.914 0.190 0.000 3.158 221 V HA 0.407 4.526 4.120 -0.001 0.000 0.311 221 V C 0.167 176.135 176.094 -0.210 0.000 1.181 221 V CA -1.385 60.979 62.300 0.108 0.000 1.054 221 V CB 1.688 33.532 31.823 0.035 0.000 1.085 221 V HN -0.273 nan 8.190 nan 0.000 0.446 222 V N 1.785 121.488 119.914 -0.352 0.000 2.763 222 V HA 0.234 4.354 4.120 -0.001 0.000 0.306 222 V C 1.042 176.953 176.094 -0.306 0.000 1.059 222 V CA 0.449 62.400 62.300 -0.582 0.000 1.138 222 V CB 0.538 32.158 31.823 -0.339 0.000 0.940 222 V HN 1.051 nan 8.190 nan 0.000 0.489 223 K N 2.231 122.446 120.400 -0.308 0.000 2.574 223 K HA 0.293 4.613 4.320 -0.001 0.000 0.215 223 K C -0.062 176.466 176.600 -0.120 0.000 1.485 223 K CA -0.044 56.151 56.287 -0.154 0.000 1.006 223 K CB 1.167 33.596 32.500 -0.119 0.000 1.254 223 K HN 0.738 nan 8.250 nan 0.000 0.580 224 Q N 0.749 120.456 119.800 -0.155 0.000 2.482 224 Q HA 0.381 4.721 4.340 -0.001 0.000 0.286 224 Q C -1.409 174.522 176.000 -0.116 0.000 1.007 224 Q CA -0.977 54.758 55.803 -0.113 0.000 0.801 224 Q CB 3.155 31.841 28.738 -0.087 0.000 1.455 224 Q HN -0.009 nan 8.270 nan 0.000 0.398 225 V N -1.811 118.043 119.914 -0.101 0.000 2.588 225 V HA 0.729 4.849 4.120 -0.001 0.000 0.304 225 V C -0.651 175.397 176.094 -0.076 0.000 1.042 225 V CA -0.770 61.481 62.300 -0.081 0.000 0.877 225 V CB 1.627 33.406 31.823 -0.074 0.000 0.996 225 V HN 0.527 nan 8.190 nan 0.000 0.425 226 V N 5.234 125.119 119.914 -0.049 0.000 2.407 226 V HA 0.592 4.712 4.120 -0.001 0.000 0.278 226 V C 0.065 176.140 176.094 -0.031 0.000 1.037 226 V CA -0.299 61.977 62.300 -0.040 0.000 0.900 226 V CB 1.457 33.266 31.823 -0.023 0.000 0.983 226 V HN 0.804 nan 8.190 nan 0.000 0.459 227 V N 4.464 124.357 119.914 -0.035 0.000 2.604 227 V HA 0.504 4.623 4.120 -0.001 0.000 0.305 227 V C -0.252 175.834 176.094 -0.014 0.000 1.043 227 V CA -0.664 61.624 62.300 -0.021 0.000 0.888 227 V CB 2.034 33.841 31.823 -0.027 0.000 0.995 227 V HN 0.970 nan 8.190 nan 0.000 0.429 228 E N 3.743 123.940 120.200 -0.006 0.000 2.187 228 E HA 0.290 4.639 4.350 -0.001 0.000 0.268 228 E C -0.748 175.849 176.600 -0.005 0.000 0.896 228 E CA -0.699 55.697 56.400 -0.006 0.000 0.766 228 E CB 1.319 31.016 29.700 -0.006 0.000 1.142 228 E HN 0.691 nan 8.360 nan 0.000 0.408 229 N N 5.551 124.249 118.700 -0.004 0.000 2.411 229 N HA 0.055 4.795 4.740 -0.001 0.000 0.259 229 N C 0.944 176.447 175.510 -0.013 0.000 1.103 229 N CA 0.053 53.100 53.050 -0.006 0.000 0.954 229 N CB 0.798 39.284 38.487 -0.001 0.000 1.085 229 N HN 0.707 nan 8.380 nan 0.000 0.485 230 L N 3.379 124.589 121.223 -0.021 0.000 2.191 230 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 230 L C 2.020 178.877 176.870 -0.022 0.000 1.103 230 L CA 1.137 55.962 54.840 -0.024 0.000 0.769 230 L CB -0.071 41.966 42.059 -0.037 0.000 0.908 230 L HN 0.521 nan 8.230 nan 0.000 0.438 231 K N -0.789 119.598 120.400 -0.021 0.000 2.166 231 K HA -0.033 4.286 4.320 -0.001 0.000 0.201 231 K C 2.022 178.615 176.600 -0.011 0.000 1.052 231 K CA 1.592 57.868 56.287 -0.018 0.000 0.969 231 K CB 0.081 32.569 32.500 -0.020 0.000 0.761 231 K HN 0.369 nan 8.250 nan 0.000 0.459 232 T N -3.544 111.004 114.554 -0.008 0.000 2.990 232 T HA 0.187 4.537 4.350 -0.001 0.000 0.250 232 T C 1.440 176.138 174.700 -0.005 0.000 1.041 232 T CA 0.582 62.679 62.100 -0.005 0.000 1.010 232 T CB 0.689 69.556 68.868 -0.002 0.000 1.003 232 T HN 0.290 nan 8.240 nan 0.000 0.499 233 G N 1.612 110.409 108.800 -0.006 0.000 2.184 233 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.264 233 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.264 233 G C -0.126 174.771 174.900 -0.004 0.000 0.975 233 G CA 0.384 45.481 45.100 -0.006 0.000 0.642 233 G HN 0.958 nan 8.290 nan 0.000 0.536 234 E N 0.550 120.748 120.200 -0.003 0.000 2.392 234 E HA 0.397 4.746 4.350 -0.001 0.000 0.264 234 E C 0.275 176.872 176.600 -0.005 0.000 1.024 234 E CA -0.597 55.802 56.400 -0.002 0.000 0.903 234 E CB 0.252 29.953 29.700 0.000 0.000 0.963 234 E HN 0.159 nan 8.360 nan 0.000 0.432 235 I N 3.878 124.444 120.570 -0.006 0.000 2.460 235 I HA 0.350 4.520 4.170 -0.001 0.000 0.298 235 I C 0.040 176.147 176.117 -0.016 0.000 0.989 235 I CA -0.518 60.775 61.300 -0.011 0.000 1.173 235 I CB 1.333 39.327 38.000 -0.010 0.000 1.338 235 I HN 0.584 nan 8.210 nan 0.000 0.456 236 K N 3.716 124.100 120.400 -0.026 0.000 2.422 236 K HA 0.481 4.801 4.320 -0.001 0.000 0.251 236 K C -0.909 175.655 176.600 -0.060 0.000 0.933 236 K CA -0.737 55.525 56.287 -0.041 0.000 0.798 236 K CB 2.823 35.294 32.500 -0.049 0.000 1.238 236 K HN 0.482 nan 8.250 nan 0.000 0.428 237 E N 3.201 123.361 120.200 -0.067 0.000 2.155 237 E HA 0.301 4.650 4.350 -0.001 0.000 0.264 237 E C -1.260 175.271 176.600 -0.115 0.000 0.886 237 E CA -0.484 55.870 56.400 -0.076 0.000 0.752 237 E CB 0.918 30.588 29.700 -0.050 0.000 1.133 237 E HN 0.345 nan 8.360 nan 0.000 0.414 238 L N 3.824 124.946 121.223 -0.169 0.000 2.295 238 L HA 0.420 4.760 4.340 -0.001 0.000 0.285 238 L C -0.096 176.678 176.870 -0.160 0.000 1.035 238 L CA -1.025 53.657 54.840 -0.263 0.000 0.806 238 L CB 1.288 43.041 42.059 -0.510 0.000 1.214 238 L HN 0.418 nan 8.230 nan 0.000 0.426 239 N N 3.385 122.027 118.700 -0.097 0.000 2.406 239 N HA 0.374 5.114 4.740 -0.001 0.000 0.251 239 N C -0.674 174.844 175.510 0.014 0.000 1.069 239 N CA -0.035 52.995 53.050 -0.033 0.000 0.947 239 N CB 1.697 40.184 38.487 0.000 0.000 1.111 239 N HN 0.380 nan 8.380 nan 0.000 0.497 240 V N 0.198 120.115 119.914 0.004 0.000 3.007 240 V HA 0.523 4.642 4.120 -0.001 0.000 0.311 240 V C 0.247 176.369 176.094 0.046 0.000 1.120 240 V CA -0.958 61.378 62.300 0.061 0.000 0.980 240 V CB 2.175 34.035 31.823 0.063 0.000 1.033 240 V HN 0.451 nan 8.190 nan 0.000 0.429 241 N N 1.251 120.024 118.700 0.121 0.000 2.282 241 N HA 0.498 5.237 4.740 -0.001 0.000 0.185 241 N C 0.444 176.108 175.510 0.256 0.000 1.099 241 N CA 0.622 53.760 53.050 0.147 0.000 0.878 241 N CB 0.985 39.577 38.487 0.175 0.000 0.993 241 N HN 1.087 nan 8.380 nan 0.000 0.481 242 G N 0.039 108.959 108.800 0.199 0.000 2.719 242 G HA2 0.537 4.496 3.960 -0.001 0.000 0.298 242 G HA3 0.537 4.496 3.960 -0.001 0.000 0.298 242 G C -1.665 173.149 174.900 -0.144 0.000 1.411 242 G CA -0.290 44.805 45.100 -0.007 0.000 0.991 242 G HN -0.089 nan 8.290 nan 0.000 0.509 243 V N 1.555 121.254 119.914 -0.358 0.000 2.443 243 V HA 0.486 4.605 4.120 -0.001 0.000 0.293 243 V C -1.169 174.610 176.094 -0.523 0.000 1.021 243 V CA -0.663 61.486 62.300 -0.252 0.000 0.848 243 V CB 1.263 32.978 31.823 -0.180 0.000 0.998 243 V HN 0.596 nan 8.190 nan 0.000 0.424 244 F N 5.063 124.882 119.950 -0.219 0.000 2.332 244 F HA 0.555 5.081 4.527 -0.001 0.000 0.368 244 F C 0.378 176.094 175.800 -0.140 0.000 1.110 244 F CA -0.517 57.352 58.000 -0.219 0.000 1.087 244 F CB 1.154 40.032 39.000 -0.202 0.000 1.235 244 F HN 0.284 nan 8.300 nan 0.000 0.470 245 I N 4.585 125.099 120.570 -0.093 0.000 2.301 245 I HA 0.196 4.365 4.170 -0.001 0.000 0.292 245 I C 0.126 176.310 176.117 0.112 0.000 1.046 245 I CA -0.014 61.299 61.300 0.022 0.000 1.282 245 I CB 0.591 38.617 38.000 0.045 0.000 1.409 245 I HN 0.505 nan 8.210 nan 0.000 0.484 246 E N 7.568 127.812 120.200 0.074 0.000 4.044 246 E HA 0.175 4.524 4.350 -0.001 0.000 0.216 246 E C 0.879 177.470 176.600 -0.014 0.000 1.104 246 E CA -0.002 56.428 56.400 0.049 0.000 1.383 246 E CB 0.760 30.495 29.700 0.059 0.000 1.195 246 E HN 0.725 nan 8.360 nan 0.000 0.442 247 I N -2.857 117.681 120.570 -0.055 0.000 3.578 247 I HA 0.331 4.501 4.170 -0.001 0.000 0.295 247 I C 0.902 176.957 176.117 -0.104 0.000 1.280 247 I CA 0.152 61.421 61.300 -0.051 0.000 1.347 247 I CB 0.129 38.120 38.000 -0.015 0.000 1.051 247 I HN 0.155 nan 8.210 nan 0.000 0.460 248 G N 1.278 109.919 108.800 -0.264 0.000 2.343 248 G HA2 0.089 4.048 3.960 -0.001 0.000 0.562 248 G HA3 0.089 4.048 3.960 -0.001 0.000 0.562 248 G C -1.317 173.123 174.900 -0.766 0.000 1.269 248 G CA -0.884 44.046 45.100 -0.284 0.000 1.011 248 G HN 0.144 nan 8.290 nan 0.000 0.498 249 F N 0.067 120.064 119.950 0.080 0.000 2.588 249 F HA 0.556 5.082 4.527 -0.001 0.000 0.310 249 F C -0.719 175.113 175.800 0.053 0.000 1.082 249 F CA -0.815 57.227 58.000 0.070 0.000 0.929 249 F CB 2.568 41.635 39.000 0.111 0.000 1.254 249 F HN 0.258 nan 8.300 nan 0.000 0.455 250 D N 3.930 124.416 120.400 0.144 0.000 2.329 250 D HA 0.310 4.950 4.640 -0.001 0.000 0.232 250 D C -2.439 173.831 176.300 -0.051 0.000 1.088 250 D CA -1.315 52.708 54.000 0.038 0.000 0.835 250 D CB 1.606 42.411 40.800 0.008 0.000 1.078 250 D HN 0.095 nan 8.370 nan 0.000 0.495 251 P HA 0.255 nan 4.420 nan 0.000 0.278 251 P C -2.394 174.764 177.300 -0.236 0.000 1.266 251 P CA -1.486 61.332 63.100 -0.471 0.000 0.807 251 P CB 0.438 31.391 31.700 -1.244 0.000 1.094 252 P HA 0.050 nan 4.420 nan 0.000 0.228 252 P C 0.721 178.023 177.300 0.004 0.000 1.748 252 P CA 0.070 63.134 63.100 -0.059 0.000 0.909 252 P CB -0.799 30.862 31.700 -0.065 0.000 1.882 253 T N -0.752 113.779 114.554 -0.040 0.000 2.708 253 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 253 T C 1.344 176.061 174.700 0.029 0.000 1.037 253 T CA 1.448 63.542 62.100 -0.010 0.000 1.146 253 T CB -0.405 68.448 68.868 -0.024 0.000 0.865 253 T HN 0.231 nan 8.240 nan 0.000 0.435 254 D N 0.493 120.916 120.400 0.038 0.000 2.117 254 D HA -0.055 4.584 4.640 -0.001 0.000 0.197 254 D C 1.743 178.077 176.300 0.057 0.000 0.987 254 D CA 0.775 54.799 54.000 0.040 0.000 0.829 254 D CB -0.471 40.354 40.800 0.041 0.000 0.961 254 D HN 0.350 nan 8.370 nan 0.000 0.460 255 F N 1.698 121.629 119.950 -0.032 0.000 2.134 255 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 255 F C 2.233 178.016 175.800 -0.029 0.000 1.097 255 F CA 1.616 59.599 58.000 -0.029 0.000 1.264 255 F CB -0.177 38.802 39.000 -0.035 0.000 1.001 255 F HN -0.068 nan 8.300 nan 0.000 0.479 256 A N 0.311 123.204 122.820 0.121 0.000 1.858 256 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 256 A C 2.271 179.810 177.584 -0.075 0.000 1.190 256 A CA 1.956 54.008 52.037 0.025 0.000 0.617 256 A CB -0.767 18.274 19.000 0.068 0.000 0.827 256 A HN 0.444 nan 8.150 nan 0.000 0.443 257 K N -0.371 120.001 120.400 -0.048 0.000 2.057 257 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 257 K C 2.475 179.020 176.600 -0.092 0.000 1.049 257 K CA 1.447 57.701 56.287 -0.054 0.000 0.931 257 K CB -0.239 32.244 32.500 -0.028 0.000 0.714 257 K HN 0.506 nan 8.250 nan 0.000 0.440 258 S N 1.281 116.902 115.700 -0.131 0.000 2.400 258 S HA -0.119 4.350 4.470 -0.001 0.000 0.232 258 S C 1.256 175.730 174.600 -0.210 0.000 1.025 258 S CA 1.250 59.353 58.200 -0.161 0.000 0.993 258 S CB -0.119 62.969 63.200 -0.186 0.000 0.808 258 S HN 0.249 nan 8.310 nan 0.000 0.478 259 N N 0.682 119.203 118.700 -0.299 0.000 2.279 259 N HA 0.202 4.941 4.740 -0.001 0.000 0.226 259 N C 0.844 176.269 175.510 -0.141 0.000 1.126 259 N CA 0.642 53.532 53.050 -0.267 0.000 0.846 259 N CB 0.438 38.649 38.487 -0.461 0.000 1.050 259 N HN 0.560 nan 8.380 nan 0.000 0.502 260 G N 1.461 110.200 108.800 -0.103 0.000 2.273 260 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.280 260 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.280 260 G C -0.084 174.789 174.900 -0.046 0.000 1.047 260 G CA 0.099 45.164 45.100 -0.057 0.000 0.869 260 G HN 0.369 nan 8.290 nan 0.000 0.502 261 I N 0.154 120.693 120.570 -0.053 0.000 2.378 261 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 261 I C 0.625 176.732 176.117 -0.017 0.000 0.992 261 I CA -0.797 60.481 61.300 -0.036 0.000 1.154 261 I CB 1.418 39.401 38.000 -0.029 0.000 1.315 261 I HN 0.104 nan 8.210 nan 0.000 0.448 262 E N 4.118 124.311 120.200 -0.013 0.000 2.392 262 E HA 0.188 4.537 4.350 -0.001 0.000 0.264 262 E C -0.325 176.284 176.600 0.016 0.000 1.024 262 E CA 0.028 56.428 56.400 0.000 0.000 0.903 262 E CB 0.903 30.602 29.700 -0.000 0.000 0.963 262 E HN 0.617 nan 8.360 nan 0.000 0.432 263 T N -0.378 114.191 114.554 0.025 0.000 2.908 263 T HA 0.301 4.650 4.350 -0.001 0.000 0.290 263 T C -0.354 174.379 174.700 0.056 0.000 1.034 263 T CA -1.278 60.850 62.100 0.046 0.000 1.010 263 T CB 1.488 70.380 68.868 0.039 0.000 1.068 263 T HN 0.406 nan 8.240 nan 0.000 0.481 264 D N -0.024 120.428 120.400 0.086 0.000 2.411 264 D HA 0.153 4.793 4.640 -0.001 0.000 0.251 264 D C 1.487 177.839 176.300 0.087 0.000 1.201 264 D CA -0.336 53.711 54.000 0.079 0.000 0.996 264 D CB -0.037 40.814 40.800 0.085 0.000 1.101 264 D HN 0.635 nan 8.370 nan 0.000 0.504 265 T N -2.592 112.006 114.554 0.072 0.000 3.139 265 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 265 T C 0.808 175.567 174.700 0.099 0.000 1.164 265 T CA 0.422 62.564 62.100 0.070 0.000 1.075 265 T CB -0.440 68.460 68.868 0.053 0.000 0.904 265 T HN 0.354 nan 8.240 nan 0.000 0.540 266 N N 0.914 119.704 118.700 0.149 0.000 2.299 266 N HA 0.204 4.944 4.740 -0.001 0.000 0.187 266 N C 1.600 177.287 175.510 0.295 0.000 1.099 266 N CA 0.757 53.945 53.050 0.229 0.000 0.867 266 N CB 0.544 39.182 38.487 0.253 0.000 0.974 266 N HN 0.661 nan 8.380 nan 0.000 0.477 267 G N 0.175 109.087 108.800 0.188 0.000 2.175 267 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 267 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 267 G C -0.308 174.569 174.900 -0.038 0.000 0.982 267 G CA -0.156 44.976 45.100 0.054 0.000 0.641 267 G HN 0.276 nan 8.290 nan 0.000 0.527 268 Y N 0.108 120.430 120.300 0.037 0.000 2.316 268 Y HA 0.627 5.177 4.550 -0.001 0.000 0.324 268 Y C 1.508 177.422 175.900 0.023 0.000 1.267 268 Y CA -0.997 57.121 58.100 0.031 0.000 1.311 268 Y CB 0.591 39.066 38.460 0.026 0.000 1.267 268 Y HN 0.116 nan 8.280 nan 0.000 0.516 269 I N 2.756 123.410 120.570 0.140 0.000 2.517 269 I HA 0.000 4.170 4.170 -0.001 0.000 0.285 269 I C 0.050 176.215 176.117 0.079 0.000 1.106 269 I CA -0.209 61.140 61.300 0.081 0.000 1.402 269 I CB 0.366 38.402 38.000 0.059 0.000 1.399 269 I HN 0.379 nan 8.210 nan 0.000 0.535 270 K N 7.621 128.052 120.400 0.051 0.000 2.339 270 K HA 0.385 4.705 4.320 -0.001 0.000 0.286 270 K C -0.805 175.799 176.600 0.006 0.000 1.050 270 K CA -0.329 55.977 56.287 0.032 0.000 0.956 270 K CB 0.679 33.194 32.500 0.025 0.000 0.990 270 K HN 0.424 nan 8.250 nan 0.000 0.475 271 V N 0.631 120.541 119.914 -0.007 0.000 3.001 271 V HA 0.628 4.747 4.120 -0.001 0.000 0.314 271 V C -0.579 175.496 176.094 -0.032 0.000 1.099 271 V CA -1.024 61.266 62.300 -0.018 0.000 0.989 271 V CB 1.735 33.543 31.823 -0.025 0.000 1.040 271 V HN 0.893 nan 8.190 nan 0.000 0.434 272 D N 0.437 120.831 120.400 -0.009 0.000 2.478 272 D HA 0.181 4.820 4.640 -0.001 0.000 0.274 272 D C 1.030 177.275 176.300 -0.092 0.000 1.234 272 D CA 0.097 54.088 54.000 -0.015 0.000 1.069 272 D CB 0.568 41.404 40.800 0.060 0.000 1.113 272 D HN 0.811 nan 8.370 nan 0.000 0.571 273 E N -0.997 119.114 120.200 -0.149 0.000 2.160 273 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 273 E C 0.656 176.912 176.600 -0.574 0.000 0.991 273 E CA 0.921 57.081 56.400 -0.401 0.000 0.810 273 E CB -0.121 29.294 29.700 -0.475 0.000 0.742 273 E HN 0.577 nan 8.360 nan 0.000 0.466 274 W N -0.107 121.171 121.300 -0.037 0.000 3.400 274 W HA 0.223 4.882 4.660 -0.001 0.000 0.347 274 W C 0.118 176.653 176.519 0.027 0.000 1.218 274 W CA -0.482 56.856 57.345 -0.012 0.000 1.837 274 W CB 0.500 29.974 29.460 0.023 0.000 1.067 274 W HN -0.003 nan 8.180 nan 0.000 0.701 275 M N -0.375 119.274 119.600 0.081 0.000 2.872 275 M HA -0.266 4.214 4.480 -0.001 0.000 0.200 275 M C -0.152 176.280 176.300 0.221 0.000 0.582 275 M CA 1.080 56.439 55.300 0.098 0.000 0.706 275 M CB -2.553 30.098 32.600 0.084 0.000 2.560 275 M HN 0.155 nan 8.290 nan 0.000 0.476 276 R N 0.759 121.387 120.500 0.213 0.000 2.308 276 R HA 0.484 4.824 4.340 -0.001 0.000 0.305 276 R C 1.207 177.481 176.300 -0.044 0.000 1.053 276 R CA 0.384 56.542 56.100 0.097 0.000 0.957 276 R CB 0.964 31.344 30.300 0.133 0.000 1.022 276 R HN 0.450 nan 8.270 nan 0.000 0.461 277 T N -1.754 112.695 114.554 -0.175 0.000 2.867 277 T HA 0.050 4.399 4.350 -0.001 0.000 0.286 277 T C 1.460 176.091 174.700 -0.114 0.000 1.022 277 T CA -0.318 61.708 62.100 -0.123 0.000 0.933 277 T CB 1.129 69.909 68.868 -0.145 0.000 1.280 277 T HN 0.543 nan 8.240 nan 0.000 0.566 278 S N -1.088 114.567 115.700 -0.076 0.000 2.555 278 S HA 0.089 4.559 4.470 -0.001 0.000 0.230 278 S C 0.501 175.062 174.600 -0.064 0.000 0.978 278 S CA -0.309 57.859 58.200 -0.053 0.000 0.934 278 S CB -0.576 62.607 63.200 -0.029 0.000 0.766 278 S HN 0.563 nan 8.310 nan 0.000 0.533 279 V N 3.566 123.417 119.914 -0.106 0.000 2.347 279 V HA 0.418 4.537 4.120 -0.001 0.000 0.280 279 V C -2.549 173.450 176.094 -0.158 0.000 1.021 279 V CA -2.287 59.965 62.300 -0.081 0.000 0.847 279 V CB 1.015 32.810 31.823 -0.046 0.000 0.990 279 V HN 0.140 nan 8.190 nan 0.000 0.444 280 P HA 0.201 nan 4.420 nan 0.000 0.262 280 P C 1.045 178.193 177.300 -0.254 0.000 1.182 280 P CA 1.381 64.407 63.100 -0.123 0.000 0.761 280 P CB 0.601 32.353 31.700 0.087 0.000 0.795 281 G N 1.160 109.415 108.800 -0.908 0.000 2.195 281 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.246 281 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.246 281 G C -0.073 174.304 174.900 -0.873 0.000 0.984 281 G CA -0.114 44.346 45.100 -1.068 0.000 0.633 281 G HN 0.545 nan 8.290 nan 0.000 0.525 282 V N 1.426 120.743 119.914 -0.995 0.000 2.409 282 V HA 0.794 4.913 4.120 -0.001 0.000 0.291 282 V C -0.217 175.284 176.094 -0.989 0.000 1.020 282 V CA -0.701 61.114 62.300 -0.808 0.000 0.848 282 V CB 1.166 32.684 31.823 -0.509 0.000 0.990 282 V HN 0.240 nan 8.190 nan 0.000 0.430 283 F N 2.249 122.098 119.950 -0.167 0.000 2.618 283 F HA 0.941 5.468 4.527 -0.001 0.000 0.332 283 F C 0.394 176.149 175.800 -0.076 0.000 1.061 283 F CA -0.735 57.208 58.000 -0.095 0.000 0.974 283 F CB 1.998 40.955 39.000 -0.072 0.000 1.310 283 F HN 0.581 nan 8.300 nan 0.000 0.491 284 A N 0.435 123.323 122.820 0.113 0.000 2.587 284 A HA 0.975 5.295 4.320 -0.001 0.000 0.293 284 A C -1.753 175.850 177.584 0.031 0.000 1.087 284 A CA -0.388 51.675 52.037 0.044 0.000 0.692 284 A CB 1.556 20.564 19.000 0.015 0.000 1.291 284 A HN 1.412 nan 8.150 nan 0.000 0.407 285 A N -0.312 122.512 122.820 0.006 0.000 2.604 285 A HA 1.021 5.340 4.320 -0.001 0.000 0.295 285 A C 0.366 177.947 177.584 -0.004 0.000 1.067 285 A CA 0.372 52.404 52.037 -0.009 0.000 0.683 285 A CB 0.694 19.684 19.000 -0.016 0.000 1.281 285 A HN 2.967 nan 8.150 nan 0.000 0.407 286 G N 0.757 109.560 108.800 0.006 0.000 2.615 286 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.218 286 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.218 286 G C 0.144 175.065 174.900 0.034 0.000 1.339 286 G CA 0.640 45.752 45.100 0.020 0.000 0.884 286 G HN 0.902 nan 8.290 nan 0.000 0.559 287 D N -0.308 120.105 120.400 0.022 0.000 2.228 287 D HA -0.136 4.503 4.640 -0.001 0.000 0.203 287 D C 2.575 178.965 176.300 0.150 0.000 0.988 287 D CA 2.284 56.308 54.000 0.040 0.000 0.864 287 D CB -0.501 40.281 40.800 -0.029 0.000 0.928 287 D HN 0.997 nan 8.370 nan 0.000 0.469 288 C N -0.912 118.444 119.300 0.093 0.000 2.522 288 C HA 0.159 4.618 4.460 -0.001 0.000 0.271 288 C C 1.110 176.222 174.990 0.204 0.000 1.425 288 C CA -0.492 58.588 59.018 0.103 0.000 1.751 288 C CB -1.171 26.566 27.740 -0.004 0.000 1.775 288 C HN -0.028 nan 8.230 nan 0.000 0.557 289 T N 1.315 115.974 114.554 0.175 0.000 2.912 289 T HA 0.386 4.735 4.350 -0.001 0.000 0.280 289 T C 1.157 175.931 174.700 0.124 0.000 0.989 289 T CA 0.417 62.594 62.100 0.128 0.000 0.995 289 T CB 1.488 70.373 68.868 0.030 0.000 1.077 289 T HN 0.535 nan 8.240 nan 0.000 0.531 290 S N -0.534 115.202 115.700 0.060 0.000 2.593 290 S HA 0.331 4.801 4.470 -0.001 0.000 0.217 290 S C 0.820 175.382 174.600 -0.064 0.000 0.966 290 S CA -0.490 57.705 58.200 -0.009 0.000 0.914 290 S CB -0.133 63.080 63.200 0.022 0.000 0.776 290 S HN 0.815 nan 8.310 nan 0.000 0.523 291 A N 1.059 123.827 122.820 -0.086 0.000 2.328 291 A HA 0.528 4.847 4.320 -0.001 0.000 0.284 291 A C 0.195 177.767 177.584 -0.020 0.000 1.160 291 A CA -0.560 51.369 52.037 -0.181 0.000 0.818 291 A CB -0.461 18.312 19.000 -0.378 0.000 1.087 291 A HN 0.518 nan 8.150 nan 0.000 0.504 292 W N 0.982 122.268 121.300 -0.024 0.000 5.538 292 W HA -0.165 4.495 4.660 -0.001 0.000 0.377 292 W C 0.238 176.758 176.519 0.003 0.000 1.406 292 W CA 0.652 58.006 57.345 0.015 0.000 0.940 292 W CB -1.858 27.658 29.460 0.093 0.000 2.536 292 W HN 0.749 nan 8.180 nan 0.000 1.504 293 L N 0.964 122.249 121.223 0.103 0.000 2.559 293 L HA 0.372 4.711 4.340 -0.001 0.000 0.274 293 L C 1.512 178.371 176.870 -0.017 0.000 1.205 293 L CA 2.039 56.834 54.840 -0.074 0.000 0.907 293 L CB 0.239 42.181 42.059 -0.195 0.000 1.153 293 L HN 0.457 nan 8.230 nan 0.000 0.490 294 G N 3.606 112.375 108.800 -0.051 0.000 2.232 294 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.226 294 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.226 294 G C -0.165 174.802 174.900 0.111 0.000 0.996 294 G CA 0.048 45.158 45.100 0.018 0.000 0.626 294 G HN 0.555 nan 8.290 nan 0.000 0.509 295 F N 3.447 123.373 119.950 -0.039 0.000 2.361 295 F HA 0.735 5.261 4.527 -0.001 0.000 0.364 295 F C 0.500 176.279 175.800 -0.036 0.000 1.120 295 F CA -1.551 56.421 58.000 -0.046 0.000 1.102 295 F CB 0.710 39.670 39.000 -0.067 0.000 1.183 295 F HN 0.031 nan 8.300 nan 0.000 0.476 296 R N 5.668 125.985 120.500 -0.304 0.000 2.352 296 R HA 0.386 4.725 4.340 -0.001 0.000 0.304 296 R C -0.876 175.202 176.300 -0.369 0.000 1.104 296 R CA -0.685 55.239 56.100 -0.294 0.000 0.991 296 R CB 1.384 31.500 30.300 -0.307 0.000 1.140 296 R HN 0.540 nan 8.270 nan 0.000 0.540 297 Q N 1.083 120.644 119.800 -0.398 0.000 2.421 297 Q HA 0.220 4.560 4.340 -0.001 0.000 0.280 297 Q C 1.014 176.956 176.000 -0.096 0.000 1.085 297 Q CA -0.643 54.973 55.803 -0.313 0.000 0.807 297 Q CB 2.506 30.909 28.738 -0.559 0.000 1.405 297 Q HN 0.181 nan 8.270 nan 0.000 0.419 298 V N 1.043 120.972 119.914 0.026 0.000 2.287 298 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 298 V C 2.085 178.336 176.094 0.261 0.000 1.053 298 V CA 2.027 64.426 62.300 0.164 0.000 1.027 298 V CB -0.492 31.465 31.823 0.224 0.000 0.646 298 V HN 0.729 nan 8.190 nan 0.000 0.447 299 I N 1.129 121.862 120.570 0.272 0.000 2.208 299 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 299 I C 2.626 178.824 176.117 0.136 0.000 1.097 299 I CA 2.501 63.922 61.300 0.201 0.000 1.363 299 I CB -0.461 37.546 38.000 0.011 0.000 1.051 299 I HN 0.561 nan 8.210 nan 0.000 0.413 300 T N -1.557 113.055 114.554 0.097 0.000 2.904 300 T HA 0.062 4.411 4.350 -0.001 0.000 0.267 300 T C 1.964 176.797 174.700 0.221 0.000 1.059 300 T CA 0.769 63.004 62.100 0.226 0.000 1.137 300 T CB -0.846 68.179 68.868 0.262 0.000 0.879 300 T HN 0.323 nan 8.240 nan 0.000 0.467 301 A N 1.272 124.169 122.820 0.128 0.000 1.898 301 A HA 0.130 4.450 4.320 -0.001 0.000 0.216 301 A C 2.582 180.207 177.584 0.068 0.000 1.181 301 A CA 1.317 53.407 52.037 0.088 0.000 0.620 301 A CB -1.015 18.021 19.000 0.060 0.000 0.819 301 A HN 0.388 nan 8.150 nan 0.000 0.442 302 V N -0.087 119.882 119.914 0.092 0.000 2.407 302 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 302 V C 3.018 179.118 176.094 0.010 0.000 1.055 302 V CA 1.859 64.186 62.300 0.045 0.000 1.049 302 V CB -1.164 30.719 31.823 0.101 0.000 0.662 302 V HN 0.604 nan 8.190 nan 0.000 0.455 303 A N -0.799 122.051 122.820 0.049 0.000 1.898 303 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 303 A C 2.182 179.736 177.584 -0.051 0.000 1.181 303 A CA 1.747 53.787 52.037 0.005 0.000 0.620 303 A CB -0.453 18.610 19.000 0.105 0.000 0.819 303 A HN 0.598 nan 8.150 nan 0.000 0.442 304 Q N -0.714 119.081 119.800 -0.007 0.000 2.124 304 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 304 Q C 2.167 178.119 176.000 -0.080 0.000 0.977 304 Q CA 1.134 56.892 55.803 -0.076 0.000 0.850 304 Q CB -0.421 28.281 28.738 -0.061 0.000 0.901 304 Q HN 0.697 nan 8.270 nan 0.000 0.429 305 G N 0.756 109.518 108.800 -0.062 0.000 2.418 305 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 305 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 305 G C 1.488 176.314 174.900 -0.124 0.000 1.158 305 G CA 0.850 45.911 45.100 -0.065 0.000 0.771 305 G HN 0.424 nan 8.290 nan 0.000 0.545 306 A N 0.139 122.806 122.820 -0.255 0.000 1.902 306 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 306 A C 2.613 179.982 177.584 -0.359 0.000 1.181 306 A CA 1.914 53.583 52.037 -0.614 0.000 0.623 306 A CB -0.635 17.690 19.000 -1.124 0.000 0.818 306 A HN 0.269 nan 8.150 nan 0.000 0.443 307 V N -0.208 119.582 119.914 -0.207 0.000 2.358 307 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 307 V C 3.050 179.140 176.094 -0.007 0.000 1.047 307 V CA 1.899 64.162 62.300 -0.061 0.000 1.035 307 V CB -1.257 30.506 31.823 -0.099 0.000 0.658 307 V HN 0.614 nan 8.190 nan 0.000 0.452 308 A N 0.038 122.835 122.820 -0.039 0.000 1.933 308 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 308 A C 2.410 179.904 177.584 -0.150 0.000 1.175 308 A CA 2.049 54.061 52.037 -0.041 0.000 0.628 308 A CB -0.733 18.283 19.000 0.027 0.000 0.814 308 A HN 0.572 nan 8.150 nan 0.000 0.444 309 A N -1.069 121.720 122.820 -0.051 0.000 1.933 309 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 309 A C 2.288 179.901 177.584 0.049 0.000 1.175 309 A CA 2.220 54.278 52.037 0.035 0.000 0.628 309 A CB -1.133 17.980 19.000 0.189 0.000 0.814 309 A HN 0.428 nan 8.150 nan 0.000 0.444 310 T N -0.150 114.455 114.554 0.085 0.000 2.737 310 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 310 T C 2.254 176.874 174.700 -0.134 0.000 1.038 310 T CA 1.689 63.802 62.100 0.022 0.000 1.144 310 T CB -0.282 68.683 68.868 0.161 0.000 0.866 310 T HN 0.464 nan 8.240 nan 0.000 0.434 311 S N 1.224 116.813 115.700 -0.185 0.000 2.383 311 S HA 0.014 4.484 4.470 -0.001 0.000 0.227 311 S C 2.530 176.691 174.600 -0.732 0.000 1.026 311 S CA 0.862 58.855 58.200 -0.345 0.000 0.981 311 S CB -0.447 62.612 63.200 -0.235 0.000 0.818 311 S HN 0.573 nan 8.310 nan 0.000 0.472 312 A N 0.440 122.669 122.820 -0.984 0.000 1.930 312 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 312 A C 1.922 179.410 177.584 -0.161 0.000 1.175 312 A CA 1.438 53.042 52.037 -0.721 0.000 0.627 312 A CB -0.902 17.863 19.000 -0.391 0.000 0.815 312 A HN 0.587 nan 8.150 nan 0.000 0.443 313 Y N 0.698 120.817 120.300 -0.302 0.000 2.181 313 Y HA -0.223 4.326 4.550 -0.001 0.000 0.288 313 Y C 2.448 178.215 175.900 -0.222 0.000 1.146 313 Y CA 2.136 60.052 58.100 -0.307 0.000 1.164 313 Y CB -0.315 37.694 38.460 -0.751 0.000 0.982 313 Y HN 0.267 nan 8.280 nan 0.000 0.515 314 R N -1.426 118.912 120.500 -0.270 0.000 2.081 314 R HA -0.205 4.135 4.340 -0.001 0.000 0.235 314 R C 2.165 178.365 176.300 -0.167 0.000 1.131 314 R CA 1.741 57.682 56.100 -0.265 0.000 0.960 314 R CB -0.852 29.353 30.300 -0.159 0.000 0.856 314 R HN 0.499 nan 8.270 nan 0.000 0.436 315 Y N 1.010 121.221 120.300 -0.148 0.000 2.114 315 Y HA -0.235 4.314 4.550 -0.001 0.000 0.284 315 Y C 2.088 177.968 175.900 -0.033 0.000 1.143 315 Y CA 1.488 59.587 58.100 -0.002 0.000 1.135 315 Y CB -0.221 38.383 38.460 0.239 0.000 0.980 315 Y HN -0.234 nan 8.280 nan 0.000 0.499 316 V N 0.150 120.080 119.914 0.028 0.000 2.358 316 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 316 V C 2.555 178.529 176.094 -0.201 0.000 1.047 316 V CA 2.467 64.736 62.300 -0.053 0.000 1.035 316 V CB -1.353 30.509 31.823 0.064 0.000 0.658 316 V HN 0.716 nan 8.190 nan 0.000 0.452 317 T N -1.667 112.689 114.554 -0.330 0.000 2.821 317 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 317 T C 1.621 176.166 174.700 -0.258 0.000 1.046 317 T CA 1.642 63.534 62.100 -0.346 0.000 1.139 317 T CB -0.365 68.146 68.868 -0.595 0.000 0.871 317 T HN 0.571 nan 8.240 nan 0.000 0.454 318 E N 0.949 120.987 120.200 -0.269 0.000 2.208 318 E HA 0.077 4.426 4.350 -0.001 0.000 0.193 318 E C 1.295 177.759 176.600 -0.227 0.000 0.988 318 E CA 0.335 56.603 56.400 -0.219 0.000 0.828 318 E CB 0.101 29.681 29.700 -0.199 0.000 0.763 318 E HN 0.581 nan 8.360 nan 0.000 0.478 319 K N 0.000 120.219 120.400 -0.302 0.000 2.780 319 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 319 K CA 0.000 56.119 56.287 -0.280 0.000 0.838 319 K CB 0.000 32.271 32.500 -0.381 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543