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 2qts_1_A DATA FIRST_RESID 42 DATA SEQUENCE LKRVVWALCF MGSLALLALV CTNRIQYYFL YPHVTKLDEV AATRLTFPAV DATA SEQUENCE TFcNLNEFRF SRVTKNDLYH AGELLALLNN RYEIPDTQTA DEKQLEILQD DATA SEQUENCE KANFRNFKPK PFNMLEFYDR AGHDIREMLL ScFFRGEQcS PEDFKVVFTR DATA SEQUENCE YGKcYTFNAG QDGKPRLITM KGGTGNGLEI MLDIQQDEYL PVWGETDETS DATA SEQUENCE FEAGIKVQIH SQDEPPLIDQ LGFGVAPGFQ TFVSCQEQRL IYLPPPWGDc DATA SEQUENCE KATTGDSEFY DTYSITAcRI DcETRYLVEN cNcRMVHMPG DAPYcTPEQY DATA SEQUENCE KEcADPALDF LVEKDNEYcV cEMPcNVTRY GKELSMVKIP SKASAKYLAK DATA SEQUENCE KYNKSEQYIG ENILVLDIFF EALNYETIEQ KKAYEVAGLL GDIGGQMGLF DATA SEQUENCE IGASILTVLE LFDYAYE 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 42 L HA 0.000 nan 4.340 nan 0.000 0.249 42 L C 0.000 176.876 176.870 0.010 0.000 1.165 42 L CA 0.000 54.849 54.840 0.014 0.000 0.813 42 L CB 0.000 42.070 42.059 0.018 0.000 0.961 43 K N 1.039 121.445 120.400 0.011 0.000 2.253 43 K HA 0.524 4.844 4.320 0.000 0.000 0.277 43 K C -0.710 175.904 176.600 0.024 0.000 1.053 43 K CA -0.414 55.877 56.287 0.007 0.000 0.892 43 K CB 0.755 33.257 32.500 0.003 0.000 1.102 43 K HN 0.594 nan 8.250 nan 0.000 0.469 44 R N 3.952 124.473 120.500 0.035 0.000 2.280 44 R HA 0.086 4.426 4.340 0.000 0.000 0.326 44 R C 1.137 177.496 176.300 0.099 0.000 1.080 44 R CA -0.336 55.811 56.100 0.079 0.000 1.002 44 R CB 0.861 31.236 30.300 0.126 0.000 1.136 44 R HN 0.539 nan 8.270 nan 0.000 0.509 45 V N 0.144 120.105 119.914 0.079 0.000 3.217 45 V HA -0.064 4.056 4.120 0.000 0.000 0.264 45 V C 1.629 177.792 176.094 0.114 0.000 1.135 45 V CA 0.815 63.164 62.300 0.083 0.000 1.142 45 V CB -0.060 31.796 31.823 0.054 0.000 0.754 45 V HN 0.414 nan 8.190 nan 0.000 0.484 46 V N -0.441 119.544 119.914 0.118 0.000 2.568 46 V HA -0.197 3.923 4.120 0.000 0.000 0.253 46 V C 2.229 178.404 176.094 0.135 0.000 1.072 46 V CA 2.530 64.891 62.300 0.101 0.000 1.084 46 V CB -0.887 30.983 31.823 0.079 0.000 0.676 46 V HN 0.860 nan 8.190 nan 0.000 0.469 47 W N 0.734 122.046 121.300 0.021 0.000 2.443 47 W HA -0.022 4.638 4.660 0.000 0.000 0.296 47 W C 2.425 178.979 176.519 0.058 0.000 1.202 47 W CA 1.545 58.910 57.345 0.032 0.000 1.312 47 W CB -0.222 29.243 29.460 0.008 0.000 1.120 47 W HN 0.286 nan 8.180 nan 0.000 0.536 48 A N 0.339 123.360 122.820 0.335 0.000 2.014 48 A HA -0.140 4.180 4.320 0.000 0.000 0.218 48 A C 1.873 179.575 177.584 0.197 0.000 1.163 48 A CA 1.387 53.559 52.037 0.224 0.000 0.652 48 A CB -0.840 18.224 19.000 0.107 0.000 0.808 48 A HN 0.258 nan 8.150 nan 0.000 0.449 49 L N -0.782 120.530 121.223 0.148 0.000 2.095 49 L HA -0.060 4.280 4.340 0.000 0.000 0.204 49 L C 2.381 179.307 176.870 0.093 0.000 1.080 49 L CA 1.813 56.717 54.840 0.106 0.000 0.759 49 L CB -0.664 41.438 42.059 0.070 0.000 0.914 49 L HN 0.432 nan 8.230 nan 0.000 0.439 50 C N -1.128 118.207 119.300 0.058 0.000 2.440 50 C HA -0.118 4.342 4.460 0.000 0.000 0.278 50 C C 2.586 177.588 174.990 0.020 0.000 1.295 50 C CA 0.527 59.536 59.018 -0.016 0.000 1.738 50 C CB -1.156 26.497 27.740 -0.145 0.000 1.987 50 C HN 0.650 nan 8.230 nan 0.000 0.492 51 F N 1.099 121.024 119.950 -0.042 0.000 2.134 51 F HA -0.136 4.391 4.527 0.000 0.000 0.299 51 F C 2.322 178.166 175.800 0.073 0.000 1.097 51 F CA 1.632 59.628 58.000 -0.006 0.000 1.264 51 F CB -0.343 38.698 39.000 0.069 0.000 1.001 51 F HN 0.031 nan 8.300 nan 0.000 0.479 52 M N 0.337 120.151 119.600 0.357 0.000 2.086 52 M HA -0.085 4.395 4.480 0.000 0.000 0.261 52 M C 2.631 179.009 176.300 0.130 0.000 1.067 52 M CA 1.593 57.050 55.300 0.263 0.000 1.116 52 M CB -2.249 30.468 32.600 0.195 0.000 1.348 52 M HN 0.290 nan 8.290 nan 0.000 0.407 53 G N -0.473 108.376 108.800 0.081 0.000 2.514 53 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 53 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 53 G C 1.748 176.665 174.900 0.028 0.000 1.198 53 G CA 1.619 46.742 45.100 0.039 0.000 0.780 53 G HN 0.498 nan 8.290 nan 0.000 0.565 54 S N -0.154 115.547 115.700 0.002 0.000 2.392 54 S HA -0.166 4.304 4.470 0.000 0.000 0.232 54 S C 2.302 177.007 174.600 0.175 0.000 1.041 54 S CA 1.719 59.936 58.200 0.028 0.000 1.026 54 S CB -0.287 62.843 63.200 -0.117 0.000 0.845 54 S HN 0.273 nan 8.310 nan 0.000 0.465 55 L N 1.311 122.644 121.223 0.184 0.000 2.109 55 L HA 0.285 4.625 4.340 0.000 0.000 0.207 55 L C 2.393 179.243 176.870 -0.034 0.000 1.086 55 L CA 1.809 56.693 54.840 0.073 0.000 0.760 55 L CB -1.189 40.989 42.059 0.198 0.000 0.910 55 L HN 0.291 nan 8.230 nan 0.000 0.437 56 A N -0.437 122.396 122.820 0.021 0.000 1.877 56 A HA -0.127 4.193 4.320 0.000 0.000 0.216 56 A C 2.099 179.674 177.584 -0.016 0.000 1.186 56 A CA 1.669 53.708 52.037 0.004 0.000 0.620 56 A CB -0.787 18.227 19.000 0.023 0.000 0.822 56 A HN 0.389 nan 8.150 nan 0.000 0.443 57 L N -0.893 120.324 121.223 -0.009 0.000 2.079 57 L HA -0.160 4.180 4.340 0.000 0.000 0.210 57 L C 2.528 179.376 176.870 -0.036 0.000 1.081 57 L CA 1.629 56.459 54.840 -0.015 0.000 0.752 57 L CB -1.436 40.620 42.059 -0.006 0.000 0.896 57 L HN 0.477 nan 8.230 nan 0.000 0.433 58 L N 0.191 121.373 121.223 -0.067 0.000 2.093 58 L HA -0.075 4.265 4.340 0.000 0.000 0.208 58 L C 2.575 179.376 176.870 -0.115 0.000 1.085 58 L CA 1.823 56.590 54.840 -0.122 0.000 0.755 58 L CB -0.665 41.226 42.059 -0.281 0.000 0.904 58 L HN 0.155 nan 8.230 nan 0.000 0.435 59 A N -0.601 122.157 122.820 -0.103 0.000 1.898 59 A HA -0.132 4.188 4.320 0.000 0.000 0.216 59 A C 2.221 179.783 177.584 -0.037 0.000 1.181 59 A CA 1.845 53.839 52.037 -0.072 0.000 0.620 59 A CB -0.760 18.209 19.000 -0.053 0.000 0.819 59 A HN 0.482 nan 8.150 nan 0.000 0.442 60 L N -0.619 120.588 121.223 -0.028 0.000 2.027 60 L HA -0.130 4.210 4.340 0.000 0.000 0.206 60 L C 2.502 179.366 176.870 -0.010 0.000 1.074 60 L CA 0.993 55.825 54.840 -0.013 0.000 0.745 60 L CB -0.675 41.377 42.059 -0.012 0.000 0.898 60 L HN 0.225 nan 8.230 nan 0.000 0.433 61 V N -0.839 119.064 119.914 -0.017 0.000 2.407 61 V HA -0.308 3.812 4.120 0.000 0.000 0.248 61 V C 2.588 178.683 176.094 0.002 0.000 1.055 61 V CA 1.760 64.055 62.300 -0.009 0.000 1.049 61 V CB -0.490 31.324 31.823 -0.015 0.000 0.662 61 V HN 0.553 nan 8.190 nan 0.000 0.455 62 C N -0.451 118.841 119.300 -0.014 0.000 2.446 62 C HA -0.129 4.331 4.460 0.000 0.000 0.277 62 C C 2.989 177.994 174.990 0.024 0.000 1.275 62 C CA 1.599 60.614 59.018 -0.006 0.000 1.727 62 C CB -1.171 26.548 27.740 -0.036 0.000 2.010 62 C HN 0.614 nan 8.230 nan 0.000 0.486 63 T N 1.108 115.675 114.554 0.022 0.000 2.746 63 T HA -0.174 4.176 4.350 0.000 0.000 0.267 63 T C 1.869 176.606 174.700 0.063 0.000 1.039 63 T CA 1.570 63.697 62.100 0.045 0.000 1.142 63 T CB -0.476 68.410 68.868 0.029 0.000 0.866 63 T HN 0.587 nan 8.240 nan 0.000 0.444 64 N N 1.043 119.768 118.700 0.043 0.000 2.080 64 N HA -0.125 4.615 4.740 0.000 0.000 0.189 64 N C 1.951 177.504 175.510 0.073 0.000 1.036 64 N CA 1.036 54.111 53.050 0.041 0.000 0.846 64 N CB -0.030 38.461 38.487 0.007 0.000 1.015 64 N HN 0.140 nan 8.380 nan 0.000 0.423 65 R N 0.970 121.520 120.500 0.084 0.000 2.115 65 R HA -0.004 4.336 4.340 0.000 0.000 0.230 65 R C 2.219 178.658 176.300 0.232 0.000 1.111 65 R CA 0.318 56.516 56.100 0.164 0.000 0.976 65 R CB -0.951 29.459 30.300 0.183 0.000 0.870 65 R HN 0.446 nan 8.270 nan 0.000 0.445 66 I N 0.952 121.608 120.570 0.144 0.000 2.439 66 I HA -0.241 3.929 4.170 0.000 0.000 0.251 66 I C 1.921 178.160 176.117 0.204 0.000 1.139 66 I CA 1.098 62.465 61.300 0.111 0.000 1.438 66 I CB 0.117 38.182 38.000 0.107 0.000 1.085 66 I HN 0.181 nan 8.210 nan 0.000 0.427 67 Q N -0.440 119.490 119.800 0.217 0.000 2.083 67 Q HA -0.253 4.087 4.340 0.000 0.000 0.198 67 Q C 2.067 178.182 176.000 0.192 0.000 0.969 67 Q CA 1.745 57.689 55.803 0.235 0.000 0.838 67 Q CB -0.293 28.538 28.738 0.155 0.000 0.900 67 Q HN 0.571 nan 8.270 nan 0.000 0.436 68 Y N 0.125 120.431 120.300 0.011 0.000 2.224 68 Y HA -0.309 4.241 4.550 0.000 0.000 0.289 68 Y C 2.013 177.867 175.900 -0.076 0.000 1.146 68 Y CA 1.437 59.481 58.100 -0.094 0.000 1.182 68 Y CB -0.481 37.815 38.460 -0.273 0.000 0.983 68 Y HN 0.170 nan 8.280 nan 0.000 0.524 69 Y N -0.558 119.629 120.300 -0.188 0.000 2.224 69 Y HA -0.247 4.303 4.550 0.000 0.000 0.289 69 Y C 1.571 177.045 175.900 -0.711 0.000 1.146 69 Y CA 1.826 59.748 58.100 -0.296 0.000 1.182 69 Y CB -0.840 37.453 38.460 -0.278 0.000 0.983 69 Y HN 0.075 nan 8.280 nan 0.000 0.524 70 F N -0.428 119.282 119.950 -0.399 0.000 2.771 70 F HA -0.052 4.475 4.527 0.000 0.000 0.299 70 F C 1.611 177.160 175.800 -0.419 0.000 1.177 70 F CA 0.317 57.975 58.000 -0.569 0.000 1.450 70 F CB -0.186 38.739 39.000 -0.125 0.000 1.114 70 F HN 0.129 nan 8.300 nan 0.000 0.587 71 L N -1.266 119.803 121.223 -0.257 0.000 2.558 71 L HA -0.015 4.325 4.340 0.000 0.000 0.225 71 L C 0.135 176.941 176.870 -0.106 0.000 1.128 71 L CA 0.458 55.230 54.840 -0.113 0.000 0.868 71 L CB -1.523 40.466 42.059 -0.117 0.000 1.006 71 L HN 0.220 nan 8.230 nan 0.000 0.454 72 Y N 0.263 120.361 120.300 -0.337 0.000 2.976 72 Y HA -0.207 4.343 4.550 0.000 0.000 0.204 72 Y C -1.534 174.341 175.900 -0.042 0.000 1.257 72 Y CA -0.741 57.141 58.100 -0.363 0.000 0.856 72 Y CB -1.667 36.365 38.460 -0.714 0.000 1.222 72 Y HN 0.286 nan 8.280 nan 0.000 0.442 73 P HA 0.116 nan 4.420 nan 0.000 0.274 73 P C -0.266 177.210 177.300 0.293 0.000 1.237 73 P CA 0.248 63.421 63.100 0.121 0.000 0.793 73 P CB 1.302 32.970 31.700 -0.055 0.000 0.977 74 H N -0.721 118.439 119.070 0.150 0.000 2.980 74 H HA 0.625 5.181 4.556 0.000 0.000 0.367 74 H C -1.398 173.978 175.328 0.080 0.000 1.206 74 H CA -1.143 54.980 56.048 0.125 0.000 1.126 74 H CB 1.540 31.385 29.762 0.139 0.000 1.838 74 H HN 0.281 nan 8.280 nan 0.000 0.552 75 V N -0.641 119.264 119.914 -0.016 0.000 2.823 75 V HA 0.566 4.686 4.120 0.000 0.000 0.312 75 V C -0.292 175.825 176.094 0.039 0.000 1.072 75 V CA -0.791 61.465 62.300 -0.074 0.000 0.937 75 V CB 1.576 33.388 31.823 -0.018 0.000 1.013 75 V HN 0.865 nan 8.190 nan 0.000 0.430 76 T N 3.726 118.290 114.554 0.017 0.000 2.770 76 T HA 0.428 4.778 4.350 0.000 0.000 0.297 76 T C -0.211 174.482 174.700 -0.012 0.000 0.997 76 T CA -0.395 61.725 62.100 0.032 0.000 0.949 76 T CB 0.559 69.455 68.868 0.047 0.000 0.941 76 T HN 0.738 nan 8.240 nan 0.000 0.457 77 K N 3.156 123.540 120.400 -0.027 0.000 2.227 77 K HA 0.468 4.788 4.320 0.000 0.000 0.280 77 K C -0.737 175.830 176.600 -0.055 0.000 1.041 77 K CA -0.810 55.455 56.287 -0.036 0.000 0.905 77 K CB 1.047 33.528 32.500 -0.033 0.000 1.068 77 K HN 0.269 nan 8.250 nan 0.000 0.470 78 L N 2.708 123.901 121.223 -0.049 0.000 2.342 78 L HA 0.572 4.912 4.340 0.000 0.000 0.271 78 L C -1.277 175.559 176.870 -0.057 0.000 1.008 78 L CA -0.114 54.688 54.840 -0.063 0.000 0.818 78 L CB 1.765 43.794 42.059 -0.051 0.000 1.296 78 L HN 0.680 nan 8.230 nan 0.000 0.427 79 D N 2.399 122.754 120.400 -0.076 0.000 2.836 79 D HA 0.295 4.935 4.640 0.000 0.000 0.215 79 D C -1.562 174.690 176.300 -0.080 0.000 1.255 79 D CA -0.219 53.746 54.000 -0.058 0.000 0.822 79 D CB 2.274 43.050 40.800 -0.041 0.000 1.656 79 D HN 0.585 nan 8.370 nan 0.000 0.511 80 E N 1.885 122.060 120.200 -0.042 0.000 2.279 80 E HA 0.509 4.859 4.350 0.000 0.000 0.252 80 E C -0.943 175.665 176.600 0.014 0.000 0.894 80 E CA -0.654 55.727 56.400 -0.032 0.000 0.785 80 E CB 1.428 31.113 29.700 -0.024 0.000 1.237 80 E HN 0.306 nan 8.360 nan 0.000 0.418 81 V N 0.082 120.027 119.914 0.052 0.000 3.156 81 V HA 0.917 5.037 4.120 0.000 0.000 0.310 81 V C -0.803 175.362 176.094 0.117 0.000 1.234 81 V CA -0.893 61.456 62.300 0.081 0.000 1.065 81 V CB 1.603 33.480 31.823 0.089 0.000 1.088 81 V HN 0.586 nan 8.190 nan 0.000 0.451 82 A N 0.980 123.856 122.820 0.093 0.000 2.444 82 A HA 0.901 5.221 4.320 0.000 0.000 0.332 82 A C 0.349 177.973 177.584 0.067 0.000 1.430 82 A CA 0.071 52.160 52.037 0.087 0.000 0.975 82 A CB -0.385 18.654 19.000 0.065 0.000 1.147 82 A HN 2.016 nan 8.150 nan 0.000 0.524 83 A N 2.504 125.361 122.820 0.062 0.000 2.304 83 A HA 0.732 5.052 4.320 0.000 0.000 0.271 83 A C 0.771 178.325 177.584 -0.050 0.000 1.091 83 A CA 0.263 52.285 52.037 -0.025 0.000 0.812 83 A CB 0.171 19.064 19.000 -0.179 0.000 1.056 83 A HN 1.233 nan 8.150 nan 0.000 0.489 84 T N -1.083 113.433 114.554 -0.063 0.000 2.918 84 T HA 0.633 4.983 4.350 0.000 0.000 0.286 84 T C 0.136 174.794 174.700 -0.070 0.000 1.026 84 T CA -0.775 61.297 62.100 -0.046 0.000 1.031 84 T CB 1.173 70.027 68.868 -0.024 0.000 1.046 84 T HN 0.813 nan 8.240 nan 0.000 0.479 85 R N -0.828 119.645 120.500 -0.044 0.000 3.875 85 R HA -0.133 4.207 4.340 0.000 0.000 0.321 85 R C 0.048 176.307 176.300 -0.069 0.000 1.196 85 R CA 0.119 56.196 56.100 -0.038 0.000 0.868 85 R CB -2.701 27.576 30.300 -0.039 0.000 1.333 85 R HN 0.866 nan 8.270 nan 0.000 0.522 86 L N 1.853 123.010 121.223 -0.110 0.000 2.525 86 L HA -0.002 4.338 4.340 0.000 0.000 0.278 86 L C 0.257 177.081 176.870 -0.078 0.000 1.218 86 L CA 0.772 55.507 54.840 -0.176 0.000 0.878 86 L CB 0.543 42.437 42.059 -0.275 0.000 1.127 86 L HN 0.052 nan 8.230 nan 0.000 0.492 87 T N 6.040 120.556 114.554 -0.062 0.000 2.752 87 T HA 0.126 4.476 4.350 0.000 0.000 0.295 87 T C -0.200 174.558 174.700 0.096 0.000 0.923 87 T CA -0.110 62.011 62.100 0.035 0.000 1.112 87 T CB -0.083 68.799 68.868 0.025 0.000 0.884 87 T HN 0.297 nan 8.240 nan 0.000 0.525 88 F N 7.450 127.426 119.950 0.045 0.000 2.529 88 F HA 0.260 4.787 4.527 0.000 0.000 0.365 88 F C -1.435 174.411 175.800 0.078 0.000 1.102 88 F CA -1.720 56.363 58.000 0.138 0.000 1.271 88 F CB 0.648 39.783 39.000 0.227 0.000 1.120 88 F HN 0.380 nan 8.300 nan 0.000 0.579 89 P HA 0.257 nan 4.420 nan 0.000 0.289 89 P C -1.606 175.561 177.300 -0.221 0.000 1.299 89 P CA -0.520 62.407 63.100 -0.289 0.000 0.766 89 P CB 0.671 31.979 31.700 -0.655 0.000 1.226 90 A N -0.096 122.536 122.820 -0.313 0.000 2.310 90 A HA 0.527 4.847 4.320 0.000 0.000 0.299 90 A C -0.493 176.882 177.584 -0.349 0.000 1.147 90 A CA -0.502 51.343 52.037 -0.320 0.000 0.818 90 A CB 0.245 18.962 19.000 -0.472 0.000 1.096 90 A HN 0.291 nan 8.150 nan 0.000 0.495 91 V N 2.563 122.462 119.914 -0.025 0.000 2.409 91 V HA 0.411 4.531 4.120 0.000 0.000 0.290 91 V C -0.041 176.198 176.094 0.242 0.000 1.017 91 V CA -0.362 62.002 62.300 0.108 0.000 0.841 91 V CB 1.446 33.418 31.823 0.247 0.000 1.003 91 V HN 0.948 nan 8.190 nan 0.000 0.426 92 T N 6.225 120.925 114.554 0.244 0.000 2.867 92 T HA 0.783 5.133 4.350 0.000 0.000 0.282 92 T C -0.648 174.188 174.700 0.227 0.000 1.000 92 T CA -0.206 62.041 62.100 0.246 0.000 1.042 92 T CB 1.069 70.079 68.868 0.236 0.000 0.973 92 T HN 0.610 nan 8.240 nan 0.000 0.465 93 F N 0.208 120.197 119.950 0.065 0.000 2.601 93 F HA 0.797 5.324 4.527 0.000 0.000 0.309 93 F C -1.420 174.346 175.800 -0.057 0.000 1.089 93 F CA -1.356 56.618 58.000 -0.044 0.000 0.940 93 F CB 0.659 39.636 39.000 -0.038 0.000 1.273 93 F HN 0.527 nan 8.300 nan 0.000 0.450 94 c N 2.516 121.078 118.600 -0.064 0.000 2.712 94 c HA 0.516 5.086 4.570 0.000 0.000 0.308 94 c C -0.439 173.557 174.090 -0.156 0.000 1.201 94 c CA -0.856 55.338 56.329 -0.225 0.000 1.554 94 c CB 1.648 43.933 42.510 -0.375 0.000 2.117 94 c HN 0.910 nan 8.230 nan 0.000 0.480 95 N N 0.907 119.516 118.700 -0.151 0.000 2.530 95 N HA 0.261 5.001 4.740 0.000 0.000 0.277 95 N C 0.665 176.000 175.510 -0.292 0.000 1.168 95 N CA -0.163 52.766 53.050 -0.202 0.000 0.979 95 N CB 0.814 39.074 38.487 -0.378 0.000 1.141 95 N HN 0.685 nan 8.380 nan 0.000 0.459 96 L N 1.282 122.356 121.223 -0.248 0.000 2.376 96 L HA 0.004 4.344 4.340 0.000 0.000 0.219 96 L C 1.172 177.901 176.870 -0.235 0.000 1.133 96 L CA 0.448 55.157 54.840 -0.217 0.000 0.816 96 L CB -0.341 41.675 42.059 -0.072 0.000 0.933 96 L HN 0.543 nan 8.230 nan 0.000 0.449 97 N N 0.747 119.167 118.700 -0.467 0.000 2.419 97 N HA 0.018 4.758 4.740 0.000 0.000 0.264 97 N C 0.397 175.754 175.510 -0.255 0.000 1.031 97 N CA -0.053 52.649 53.050 -0.580 0.000 0.951 97 N CB 1.326 39.051 38.487 -1.270 0.000 1.101 97 N HN 0.180 nan 8.380 nan 0.000 0.488 98 E N 2.410 122.445 120.200 -0.275 0.000 2.122 98 E HA 0.014 4.364 4.350 0.000 0.000 0.190 98 E C -0.481 175.651 176.600 -0.781 0.000 0.977 98 E CA 0.899 56.994 56.400 -0.509 0.000 0.820 98 E CB 0.277 29.538 29.700 -0.731 0.000 0.770 98 E HN 0.492 nan 8.360 nan 0.000 0.462 99 F N 0.441 120.333 119.950 -0.098 0.000 2.518 99 F HA 0.385 4.912 4.527 0.000 0.000 0.323 99 F C 0.062 175.784 175.800 -0.129 0.000 1.129 99 F CA -1.037 56.839 58.000 -0.206 0.000 0.920 99 F CB 1.300 40.124 39.000 -0.295 0.000 1.160 99 F HN -0.398 nan 8.300 nan 0.000 0.440 100 R N 2.224 122.697 120.500 -0.046 0.000 2.401 100 R HA 0.099 4.439 4.340 0.000 0.000 0.299 100 R C 0.986 177.346 176.300 0.101 0.000 1.064 100 R CA -0.235 55.824 56.100 -0.069 0.000 1.000 100 R CB 0.347 30.522 30.300 -0.207 0.000 0.973 100 R HN 0.747 nan 8.270 nan 0.000 0.438 101 F N 2.739 122.705 119.950 0.026 0.000 2.091 101 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 101 F C 2.306 178.127 175.800 0.036 0.000 1.103 101 F CA 2.345 60.368 58.000 0.039 0.000 1.228 101 F CB -0.179 38.850 39.000 0.049 0.000 0.984 101 F HN 0.576 nan 8.300 nan 0.000 0.477 102 S N -0.292 115.423 115.700 0.025 0.000 2.507 102 S HA -0.085 4.385 4.470 0.000 0.000 0.235 102 S C 1.797 176.346 174.600 -0.085 0.000 0.988 102 S CA 0.473 58.630 58.200 -0.072 0.000 0.944 102 S CB -0.425 62.796 63.200 0.036 0.000 0.762 102 S HN 0.372 nan 8.310 nan 0.000 0.526 103 R N 0.740 121.212 120.500 -0.047 0.000 2.312 103 R HA 0.338 4.678 4.340 0.000 0.000 0.205 103 R C -0.154 176.173 176.300 0.044 0.000 0.904 103 R CA 0.027 56.127 56.100 0.000 0.000 1.052 103 R CB -0.310 30.000 30.300 0.016 0.000 1.014 103 R HN 0.353 nan 8.270 nan 0.000 0.503 104 V N 3.358 123.265 119.914 -0.011 0.000 2.439 104 V HA 0.056 4.176 4.120 0.000 0.000 0.271 104 V C 1.016 177.078 176.094 -0.055 0.000 1.040 104 V CA -0.066 62.259 62.300 0.042 0.000 1.002 104 V CB 0.844 32.652 31.823 -0.024 0.000 1.000 104 V HN 0.286 nan 8.190 nan 0.000 0.477 105 T N 1.745 116.301 114.554 0.004 0.000 2.884 105 T HA 0.322 4.672 4.350 0.000 0.000 0.277 105 T C 1.130 175.799 174.700 -0.053 0.000 0.976 105 T CA -0.516 61.569 62.100 -0.025 0.000 0.956 105 T CB 1.340 70.227 68.868 0.032 0.000 1.113 105 T HN 0.539 nan 8.240 nan 0.000 0.554 106 K N 0.263 120.618 120.400 -0.076 0.000 2.032 106 K HA -0.211 4.109 4.320 0.000 0.000 0.209 106 K C 2.127 178.658 176.600 -0.116 0.000 1.048 106 K CA 1.857 58.053 56.287 -0.150 0.000 0.927 106 K CB -0.401 31.911 32.500 -0.313 0.000 0.712 106 K HN 0.632 nan 8.250 nan 0.000 0.441 107 N N 0.984 119.689 118.700 0.009 0.000 2.166 107 N HA -0.148 4.592 4.740 0.000 0.000 0.186 107 N C 1.190 176.761 175.510 0.102 0.000 1.019 107 N CA 1.730 54.913 53.050 0.222 0.000 0.856 107 N CB -0.059 38.639 38.487 0.351 0.000 0.993 107 N HN 0.224 nan 8.380 nan 0.000 0.426 108 D N 0.022 120.392 120.400 -0.051 0.000 2.097 108 D HA -0.145 4.495 4.640 0.000 0.000 0.195 108 D C 1.917 177.962 176.300 -0.426 0.000 0.989 108 D CA 0.606 54.376 54.000 -0.382 0.000 0.827 108 D CB -0.442 40.122 40.800 -0.394 0.000 0.966 108 D HN 0.225 nan 8.370 nan 0.000 0.456 109 L N 0.171 121.294 121.223 -0.168 0.000 2.012 109 L HA -0.208 4.132 4.340 0.000 0.000 0.210 109 L C 2.328 179.196 176.870 -0.004 0.000 1.073 109 L CA 1.484 56.295 54.840 -0.048 0.000 0.748 109 L CB -0.821 41.295 42.059 0.094 0.000 0.891 109 L HN 0.043 nan 8.230 nan 0.000 0.431 110 Y N -0.778 119.411 120.300 -0.184 0.000 2.165 110 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 110 Y C 2.672 178.330 175.900 -0.403 0.000 1.155 110 Y CA 2.280 60.084 58.100 -0.493 0.000 1.164 110 Y CB -0.191 37.802 38.460 -0.778 0.000 0.978 110 Y HN 0.362 nan 8.280 nan 0.000 0.513 111 H N -1.687 117.149 119.070 -0.390 0.000 2.384 111 H HA 0.223 4.779 4.556 0.000 0.000 0.300 111 H C 1.817 176.766 175.328 -0.632 0.000 1.057 111 H CA 1.217 56.890 56.048 -0.624 0.000 1.370 111 H CB -0.075 28.956 29.762 -1.218 0.000 1.417 111 H HN 0.390 nan 8.280 nan 0.000 0.527 112 A N 0.482 122.941 122.820 -0.603 0.000 2.431 112 A HA 0.278 4.598 4.320 0.000 0.000 0.239 112 A C 2.388 179.812 177.584 -0.267 0.000 1.230 112 A CA 0.604 52.383 52.037 -0.429 0.000 0.928 112 A CB -0.198 18.474 19.000 -0.546 0.000 1.006 112 A HN 0.365 nan 8.150 nan 0.000 0.520 113 G N 0.392 109.062 108.800 -0.218 0.000 2.469 113 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 113 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 113 G C 1.347 176.205 174.900 -0.070 0.000 1.150 113 G CA 1.277 46.318 45.100 -0.098 0.000 0.763 113 G HN 0.625 nan 8.290 nan 0.000 0.561 114 E N -0.459 119.672 120.200 -0.114 0.000 2.110 114 E HA -0.091 4.259 4.350 0.000 0.000 0.193 114 E C 2.395 178.970 176.600 -0.041 0.000 0.988 114 E CA 0.653 56.999 56.400 -0.090 0.000 0.804 114 E CB -0.177 29.427 29.700 -0.160 0.000 0.745 114 E HN 0.323 nan 8.360 nan 0.000 0.458 115 L N 0.593 121.785 121.223 -0.052 0.000 2.131 115 L HA -0.110 4.230 4.340 0.000 0.000 0.210 115 L C 1.795 178.678 176.870 0.023 0.000 1.092 115 L CA 1.482 56.321 54.840 -0.002 0.000 0.759 115 L CB -0.046 42.005 42.059 -0.014 0.000 0.903 115 L HN 0.189 nan 8.230 nan 0.000 0.435 116 L N -0.553 120.667 121.223 -0.005 0.000 2.592 116 L HA 0.282 4.622 4.340 0.000 0.000 0.227 116 L C 1.433 178.322 176.870 0.031 0.000 1.127 116 L CA 0.387 55.241 54.840 0.023 0.000 0.884 116 L CB -0.547 41.501 42.059 -0.018 0.000 1.065 116 L HN 0.333 nan 8.230 nan 0.000 0.457 117 A N -0.100 122.750 122.820 0.051 0.000 2.887 117 A HA -0.225 4.095 4.320 0.000 0.000 0.257 117 A C 1.264 178.962 177.584 0.189 0.000 1.372 117 A CA 1.132 53.237 52.037 0.113 0.000 0.879 117 A CB -2.054 17.029 19.000 0.140 0.000 1.082 117 A HN 0.436 nan 8.150 nan 0.000 0.703 118 L N -1.778 119.510 121.223 0.109 0.000 2.375 118 L HA 0.305 4.645 4.340 0.000 0.000 0.215 118 L C 0.898 177.960 176.870 0.320 0.000 1.108 118 L CA 0.666 55.602 54.840 0.160 0.000 0.830 118 L CB -0.018 42.016 42.059 -0.042 0.000 0.959 118 L HN 0.519 nan 8.230 nan 0.000 0.457 119 L N -0.745 120.583 121.223 0.176 0.000 2.333 119 L HA 0.351 4.691 4.340 0.000 0.000 0.263 119 L C -0.406 176.497 176.870 0.054 0.000 1.014 119 L CA -0.717 54.204 54.840 0.135 0.000 0.820 119 L CB 2.021 44.144 42.059 0.107 0.000 1.352 119 L HN 0.139 nan 8.230 nan 0.000 0.421 120 N N -0.224 118.489 118.700 0.021 0.000 2.476 120 N HA 0.100 4.840 4.740 0.000 0.000 0.287 120 N C 0.006 175.441 175.510 -0.125 0.000 1.262 120 N CA -0.770 52.264 53.050 -0.026 0.000 0.980 120 N CB 0.391 38.873 38.487 -0.008 0.000 1.163 120 N HN 0.685 nan 8.380 nan 0.000 0.592 121 N N -0.248 118.376 118.700 -0.126 0.000 2.551 121 N HA -0.086 4.654 4.740 0.000 0.000 0.199 121 N C -0.171 175.193 175.510 -0.244 0.000 1.277 121 N CA 0.276 53.205 53.050 -0.202 0.000 0.870 121 N CB -0.201 38.212 38.487 -0.124 0.000 1.028 121 N HN 0.531 nan 8.380 nan 0.000 0.452 122 R N -0.366 120.014 120.500 -0.201 0.000 2.637 122 R HA 0.095 4.435 4.340 0.000 0.000 0.446 122 R C -0.783 175.542 176.300 0.041 0.000 1.024 122 R CA -0.586 55.457 56.100 -0.094 0.000 1.080 122 R CB -0.177 30.123 30.300 -0.000 0.000 1.421 122 R HN -0.002 nan 8.270 nan 0.000 0.593 123 Y N 0.377 120.684 120.300 0.012 0.000 3.225 123 Y HA -0.327 4.223 4.550 -0.000 0.000 0.211 123 Y C -0.315 175.727 175.900 0.237 0.000 1.223 123 Y CA 0.743 58.914 58.100 0.119 0.000 1.284 123 Y CB -1.857 36.650 38.460 0.078 0.000 1.367 123 Y HN 0.316 nan 8.280 nan 0.000 0.566 124 E N -0.612 119.712 120.200 0.207 0.000 2.343 124 E HA 0.592 4.942 4.350 0.000 0.000 0.270 124 E C -0.321 176.343 176.600 0.107 0.000 0.895 124 E CA -1.291 55.194 56.400 0.142 0.000 0.767 124 E CB 1.902 31.657 29.700 0.090 0.000 1.248 124 E HN 0.108 nan 8.360 nan 0.000 0.440 125 I N 3.426 124.044 120.570 0.081 0.000 2.533 125 I HA 0.089 4.259 4.170 0.000 0.000 0.284 125 I C -1.914 174.203 176.117 -0.000 0.000 1.109 125 I CA -1.456 59.898 61.300 0.090 0.000 1.412 125 I CB -0.048 37.990 38.000 0.063 0.000 1.396 125 I HN 0.221 nan 8.210 nan 0.000 0.543 126 P HA -0.040 nan 4.420 nan 0.000 0.278 126 P C 0.036 177.246 177.300 -0.150 0.000 1.270 126 P CA -0.089 62.977 63.100 -0.057 0.000 0.800 126 P CB 0.439 32.135 31.700 -0.007 0.000 1.142 127 D N -1.518 118.809 120.400 -0.122 0.000 2.336 127 D HA -0.010 4.630 4.640 0.000 0.000 0.229 127 D C -0.142 176.037 176.300 -0.201 0.000 1.061 127 D CA 0.861 54.781 54.000 -0.135 0.000 0.875 127 D CB -0.395 40.357 40.800 -0.080 0.000 0.904 127 D HN 0.250 nan 8.370 nan 0.000 0.525 128 T N 1.853 116.227 114.554 -0.300 0.000 3.145 128 T HA 0.155 4.505 4.350 0.000 0.000 0.348 128 T C 0.554 174.708 174.700 -0.910 0.000 1.299 128 T CA -0.541 61.304 62.100 -0.426 0.000 1.037 128 T CB 0.194 68.900 68.868 -0.269 0.000 1.122 128 T HN 0.153 nan 8.240 nan 0.000 0.600 129 Q N 0.838 120.268 119.800 -0.616 0.000 2.788 129 Q HA 0.292 4.632 4.340 0.000 0.000 0.278 129 Q C -0.095 175.717 176.000 -0.314 0.000 1.126 129 Q CA -0.842 54.598 55.803 -0.605 0.000 1.017 129 Q CB -0.143 28.393 28.738 -0.336 0.000 1.219 129 Q HN 0.422 nan 8.270 nan 0.000 0.503 130 T N -1.121 113.270 114.554 -0.273 0.000 3.766 130 T HA 0.622 4.972 4.350 0.000 0.000 0.327 130 T C 0.200 175.016 174.700 0.193 0.000 1.595 130 T CA -0.176 61.944 62.100 0.033 0.000 1.204 130 T CB 0.450 69.400 68.868 0.138 0.000 1.245 130 T HN 0.521 nan 8.240 nan 0.000 0.875 131 A N 2.552 125.440 122.820 0.113 0.000 3.411 131 A HA 0.431 4.751 4.320 0.000 0.000 0.238 131 A C 0.638 178.261 177.584 0.065 0.000 1.140 131 A CA -0.539 51.574 52.037 0.126 0.000 0.980 131 A CB -0.245 18.889 19.000 0.223 0.000 1.371 131 A HN 0.683 nan 8.150 nan 0.000 0.700 132 D N -0.026 120.397 120.400 0.037 0.000 2.411 132 D HA -0.130 4.510 4.640 0.000 0.000 0.226 132 D C 0.534 176.850 176.300 0.026 0.000 0.988 132 D CA 1.403 55.416 54.000 0.022 0.000 0.938 132 D CB 0.069 40.877 40.800 0.012 0.000 0.883 132 D HN 0.729 nan 8.370 nan 0.000 0.525 133 E N 0.050 120.271 120.200 0.034 0.000 2.849 133 E HA 0.235 4.585 4.350 0.000 0.000 0.257 133 E C 0.535 177.162 176.600 0.045 0.000 1.306 133 E CA -0.783 55.636 56.400 0.032 0.000 1.058 133 E CB 0.547 30.261 29.700 0.023 0.000 1.249 133 E HN -0.009 nan 8.360 nan 0.000 0.638 134 K N 0.547 120.976 120.400 0.049 0.000 2.522 134 K HA -0.049 4.271 4.320 0.000 0.000 0.194 134 K C 1.504 178.164 176.600 0.099 0.000 1.026 134 K CA 0.166 56.492 56.287 0.066 0.000 1.119 134 K CB 0.178 32.715 32.500 0.061 0.000 0.856 134 K HN 0.373 nan 8.250 nan 0.000 0.513 135 Q N 0.629 120.479 119.800 0.084 0.000 2.212 135 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 135 Q C 1.893 178.010 176.000 0.195 0.000 0.950 135 Q CA 0.614 56.471 55.803 0.090 0.000 0.863 135 Q CB 0.225 28.904 28.738 -0.099 0.000 0.944 135 Q HN 0.271 nan 8.270 nan 0.000 0.465 136 L N 0.682 122.010 121.223 0.174 0.000 2.095 136 L HA -0.059 4.281 4.340 0.000 0.000 0.204 136 L C 2.012 178.978 176.870 0.160 0.000 1.080 136 L CA 1.884 56.852 54.840 0.214 0.000 0.759 136 L CB -0.484 41.656 42.059 0.135 0.000 0.914 136 L HN 0.135 nan 8.230 nan 0.000 0.439 137 E N 0.296 120.563 120.200 0.111 0.000 2.033 137 E HA -0.304 4.046 4.350 0.000 0.000 0.199 137 E C 2.255 178.908 176.600 0.087 0.000 1.011 137 E CA 2.414 58.861 56.400 0.078 0.000 0.815 137 E CB -0.636 29.101 29.700 0.061 0.000 0.755 137 E HN 0.592 nan 8.360 nan 0.000 0.451 138 I N -0.389 120.255 120.570 0.123 0.000 2.335 138 I HA -0.241 3.929 4.170 0.000 0.000 0.251 138 I C 1.832 178.013 176.117 0.107 0.000 1.129 138 I CA 0.912 62.282 61.300 0.115 0.000 1.402 138 I CB 0.019 38.125 38.000 0.177 0.000 1.069 138 I HN 0.212 nan 8.210 nan 0.000 0.424 139 L N 0.723 122.064 121.223 0.197 0.000 2.141 139 L HA -0.180 4.160 4.340 0.000 0.000 0.209 139 L C 2.459 179.377 176.870 0.080 0.000 1.094 139 L CA 1.729 56.681 54.840 0.187 0.000 0.763 139 L CB -0.757 41.516 42.059 0.356 0.000 0.908 139 L HN 0.326 nan 8.230 nan 0.000 0.437 140 Q N -1.110 118.729 119.800 0.064 0.000 2.172 140 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 140 Q C 1.607 177.560 176.000 -0.079 0.000 0.964 140 Q CA 1.338 57.136 55.803 -0.008 0.000 0.855 140 Q CB -0.037 28.704 28.738 0.005 0.000 0.918 140 Q HN 0.541 nan 8.270 nan 0.000 0.444 141 D N 0.919 121.285 120.400 -0.055 0.000 2.117 141 D HA -0.148 4.492 4.640 0.000 0.000 0.198 141 D C 1.665 177.874 176.300 -0.151 0.000 0.982 141 D CA 1.007 54.957 54.000 -0.084 0.000 0.828 141 D CB -0.034 40.739 40.800 -0.046 0.000 0.967 141 D HN 0.145 nan 8.370 nan 0.000 0.464 142 K N 0.820 121.136 120.400 -0.140 0.000 2.147 142 K HA -0.056 4.264 4.320 0.000 0.000 0.205 142 K C 1.726 178.115 176.600 -0.353 0.000 1.049 142 K CA 1.008 57.180 56.287 -0.191 0.000 0.936 142 K CB 0.081 32.499 32.500 -0.137 0.000 0.722 142 K HN -0.023 nan 8.250 nan 0.000 0.446 143 A N 0.912 123.492 122.820 -0.400 0.000 2.251 143 A HA -0.015 4.305 4.320 0.000 0.000 0.209 143 A C 0.485 177.371 177.584 -1.163 0.000 1.187 143 A CA -0.079 51.488 52.037 -0.783 0.000 0.823 143 A CB -0.352 18.438 19.000 -0.349 0.000 0.846 143 A HN 0.331 nan 8.150 nan 0.000 0.486 144 N N 0.229 118.532 118.700 -0.663 0.000 2.400 144 N HA 0.180 4.920 4.740 0.000 0.000 0.267 144 N C -0.404 174.850 175.510 -0.427 0.000 1.208 144 N CA -0.029 52.759 53.050 -0.438 0.000 0.951 144 N CB -0.222 38.140 38.487 -0.209 0.000 1.227 144 N HN 0.163 nan 8.380 nan 0.000 0.488 145 F N 1.844 121.770 119.950 -0.041 0.000 2.664 145 F HA 0.192 4.719 4.527 -0.000 0.000 0.303 145 F C 0.801 176.644 175.800 0.073 0.000 1.092 145 F CA -0.452 57.543 58.000 -0.008 0.000 1.305 145 F CB -0.391 38.633 39.000 0.041 0.000 1.054 145 F HN 0.405 nan 8.300 nan 0.000 0.565 146 R N 0.268 120.866 120.500 0.163 0.000 2.446 146 R HA 0.034 4.374 4.340 0.000 0.000 0.314 146 R C 0.145 176.515 176.300 0.116 0.000 1.003 146 R CA 0.207 56.377 56.100 0.117 0.000 1.018 146 R CB -0.458 29.877 30.300 0.060 0.000 0.945 146 R HN 0.187 nan 8.270 nan 0.000 0.419 147 N N 0.288 119.043 118.700 0.091 0.000 2.741 147 N HA -0.242 4.498 4.740 0.000 0.000 0.251 147 N C -1.185 174.367 175.510 0.068 0.000 1.112 147 N CA 1.070 54.151 53.050 0.050 0.000 0.750 147 N CB -0.873 37.636 38.487 0.035 0.000 1.119 147 N HN 0.653 nan 8.380 nan 0.000 0.561 148 F N 1.203 121.126 119.950 -0.045 0.000 2.427 148 F HA 0.499 5.026 4.527 -0.000 0.000 0.352 148 F C 0.487 176.170 175.800 -0.195 0.000 1.100 148 F CA -0.819 57.129 58.000 -0.086 0.000 1.191 148 F CB 0.844 39.831 39.000 -0.021 0.000 1.128 148 F HN -0.103 nan 8.300 nan 0.000 0.533 149 K N 8.498 128.292 120.400 -1.011 0.000 2.281 149 K HA 0.481 4.801 4.320 0.000 0.000 0.272 149 K C -2.832 172.950 176.600 -1.363 0.000 1.048 149 K CA -2.627 53.113 56.287 -0.913 0.000 0.898 149 K CB 0.842 33.064 32.500 -0.463 0.000 1.128 149 K HN 0.273 nan 8.250 nan 0.000 0.460 150 P HA 0.057 nan 4.420 nan 0.000 0.266 150 P C -1.061 176.041 177.300 -0.329 0.000 1.195 150 P CA -0.091 62.520 63.100 -0.814 0.000 0.768 150 P CB 0.652 31.981 31.700 -0.617 0.000 0.838 151 K N 3.487 123.849 120.400 -0.062 0.000 2.238 151 K HA 0.513 4.833 4.320 0.000 0.000 0.239 151 K C -2.334 174.316 176.600 0.085 0.000 0.987 151 K CA -2.248 54.042 56.287 0.006 0.000 0.857 151 K CB 0.077 32.594 32.500 0.028 0.000 1.154 151 K HN 0.291 nan 8.250 nan 0.000 0.439 152 P HA -0.042 nan 4.420 nan 0.000 0.265 152 P C -1.011 176.273 177.300 -0.028 0.000 1.187 152 P CA 0.248 63.348 63.100 -0.001 0.000 0.766 152 P CB 0.277 31.971 31.700 -0.010 0.000 0.820 153 F N 2.504 122.258 119.950 -0.327 0.000 2.578 153 F HA 0.528 5.055 4.527 0.000 0.000 0.311 153 F C -1.051 174.608 175.800 -0.234 0.000 1.094 153 F CA -0.799 56.956 58.000 -0.409 0.000 0.923 153 F CB 2.195 40.615 39.000 -0.967 0.000 1.230 153 F HN 0.278 nan 8.300 nan 0.000 0.450 154 N N 5.566 123.677 118.700 -0.981 0.000 2.397 154 N HA 0.295 5.035 4.740 0.000 0.000 0.291 154 N C 0.337 175.354 175.510 -0.821 0.000 1.065 154 N CA -0.598 52.084 53.050 -0.613 0.000 0.884 154 N CB 1.431 39.733 38.487 -0.309 0.000 1.551 154 N HN 0.582 nan 8.380 nan 0.000 0.487 155 M N 2.129 121.471 119.600 -0.429 0.000 2.108 155 M HA -0.093 4.387 4.480 0.000 0.000 0.261 155 M C 1.591 177.832 176.300 -0.097 0.000 1.066 155 M CA 1.184 56.375 55.300 -0.181 0.000 1.107 155 M CB -1.030 31.616 32.600 0.077 0.000 1.356 155 M HN 0.730 nan 8.290 nan 0.000 0.406 156 L N 0.810 121.845 121.223 -0.313 0.000 2.017 156 L HA -0.160 4.180 4.340 0.000 0.000 0.208 156 L C 2.432 179.125 176.870 -0.294 0.000 1.073 156 L CA 1.961 56.516 54.840 -0.475 0.000 0.745 156 L CB -0.868 40.631 42.059 -0.935 0.000 0.894 156 L HN 0.281 nan 8.230 nan 0.000 0.432 157 E N -0.780 119.265 120.200 -0.259 0.000 2.110 157 E HA -0.281 4.070 4.350 0.000 0.000 0.193 157 E C 2.165 178.745 176.600 -0.034 0.000 0.988 157 E CA 1.364 57.675 56.400 -0.148 0.000 0.804 157 E CB -0.411 29.186 29.700 -0.173 0.000 0.745 157 E HN 0.534 nan 8.360 nan 0.000 0.458 158 F N 0.589 120.366 119.950 -0.289 0.000 2.102 158 F HA -0.197 4.330 4.527 0.000 0.000 0.298 158 F C 2.017 177.841 175.800 0.039 0.000 1.105 158 F CA 1.350 59.238 58.000 -0.187 0.000 1.239 158 F CB -0.996 37.804 39.000 -0.333 0.000 0.991 158 F HN 0.036 nan 8.300 nan 0.000 0.474 159 Y N 0.114 120.408 120.300 -0.009 0.000 2.181 159 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 159 Y C 2.503 178.441 175.900 0.062 0.000 1.146 159 Y CA 1.716 59.811 58.100 -0.009 0.000 1.164 159 Y CB -0.578 37.903 38.460 0.036 0.000 0.982 159 Y HN 0.100 nan 8.280 nan 0.000 0.515 160 D N -0.154 120.404 120.400 0.263 0.000 2.144 160 D HA -0.176 4.464 4.640 0.000 0.000 0.199 160 D C 2.226 178.611 176.300 0.143 0.000 0.984 160 D CA 1.253 55.420 54.000 0.278 0.000 0.834 160 D CB -0.053 40.873 40.800 0.210 0.000 0.955 160 D HN 0.167 nan 8.370 nan 0.000 0.465 161 R N -0.508 120.047 120.500 0.092 0.000 2.066 161 R HA 0.134 4.474 4.340 0.000 0.000 0.224 161 R C 1.973 178.297 176.300 0.040 0.000 1.122 161 R CA 1.228 57.372 56.100 0.073 0.000 0.974 161 R CB -0.181 30.176 30.300 0.095 0.000 0.871 161 R HN 0.125 nan 8.270 nan 0.000 0.435 162 A N 0.539 123.348 122.820 -0.019 0.000 2.081 162 A HA 0.237 4.557 4.320 0.000 0.000 0.214 162 A C 1.105 178.644 177.584 -0.075 0.000 1.158 162 A CA 0.457 52.455 52.037 -0.065 0.000 0.724 162 A CB -0.415 18.454 19.000 -0.218 0.000 0.826 162 A HN 0.463 nan 8.150 nan 0.000 0.463 163 G N -0.572 108.203 108.800 -0.041 0.000 2.630 163 G HA2 0.281 4.241 3.960 0.000 0.000 0.236 163 G HA3 0.281 4.241 3.960 0.000 0.000 0.236 163 G C -0.189 174.710 174.900 -0.002 0.000 1.248 163 G CA -0.318 44.766 45.100 -0.026 0.000 0.844 163 G HN 0.510 nan 8.290 nan 0.000 0.588 164 H N 0.138 119.218 119.070 0.016 0.000 2.897 164 H HA 0.020 4.576 4.556 0.000 0.000 0.347 164 H C -0.370 175.031 175.328 0.121 0.000 1.068 164 H CA 0.377 56.463 56.048 0.063 0.000 1.426 164 H CB 1.294 31.093 29.762 0.062 0.000 1.410 164 H HN 0.395 nan 8.280 nan 0.000 0.597 165 D N 2.446 122.937 120.400 0.151 0.000 2.280 165 D HA -0.014 4.626 4.640 0.000 0.000 0.243 165 D C 1.029 177.274 176.300 -0.091 0.000 1.129 165 D CA -0.534 53.516 54.000 0.083 0.000 0.848 165 D CB 0.830 41.655 40.800 0.041 0.000 1.107 165 D HN 0.375 nan 8.370 nan 0.000 0.471 166 I N 4.669 124.986 120.570 -0.422 0.000 2.335 166 I HA -0.206 3.964 4.170 0.000 0.000 0.251 166 I C 1.972 177.882 176.117 -0.344 0.000 1.129 166 I CA 1.447 62.314 61.300 -0.722 0.000 1.402 166 I CB 0.022 37.245 38.000 -1.294 0.000 1.069 166 I HN 0.413 nan 8.210 nan 0.000 0.424 167 R N 0.146 120.531 120.500 -0.192 0.000 2.152 167 R HA -0.132 4.208 4.340 0.000 0.000 0.232 167 R C 1.951 178.207 176.300 -0.074 0.000 1.117 167 R CA 1.634 57.672 56.100 -0.103 0.000 0.981 167 R CB -0.290 29.985 30.300 -0.043 0.000 0.870 167 R HN 0.554 nan 8.270 nan 0.000 0.451 168 E N -0.135 120.030 120.200 -0.058 0.000 2.166 168 E HA 0.017 4.367 4.350 0.000 0.000 0.192 168 E C 1.991 178.567 176.600 -0.038 0.000 0.967 168 E CA 0.498 56.884 56.400 -0.022 0.000 0.840 168 E CB 0.138 29.851 29.700 0.021 0.000 0.795 168 E HN 0.262 nan 8.360 nan 0.000 0.470 169 M N 0.668 120.234 119.600 -0.056 0.000 2.156 169 M HA -0.041 4.439 4.480 0.000 0.000 0.264 169 M C 0.824 177.033 176.300 -0.152 0.000 1.067 169 M CA 0.518 55.776 55.300 -0.070 0.000 1.131 169 M CB -0.018 32.564 32.600 -0.029 0.000 1.368 169 M HN 0.057 nan 8.290 nan 0.000 0.416 170 L N 1.713 122.818 121.223 -0.197 0.000 2.485 170 L HA 0.050 4.390 4.340 0.000 0.000 0.279 170 L C 0.652 177.432 176.870 -0.150 0.000 1.124 170 L CA 0.409 55.117 54.840 -0.219 0.000 0.888 170 L CB 0.230 42.116 42.059 -0.288 0.000 1.217 170 L HN 0.213 nan 8.230 nan 0.000 0.464 171 L N 2.879 124.005 121.223 -0.161 0.000 2.249 171 L HA 0.192 4.532 4.340 0.000 0.000 0.207 171 L C 0.631 177.501 176.870 -0.000 0.000 1.090 171 L CA 0.569 55.334 54.840 -0.125 0.000 0.802 171 L CB -0.311 41.531 42.059 -0.361 0.000 0.947 171 L HN 0.808 nan 8.230 nan 0.000 0.453 172 S N -1.939 113.746 115.700 -0.025 0.000 2.552 172 S HA 0.474 4.944 4.470 0.000 0.000 0.272 172 S C -1.261 173.321 174.600 -0.031 0.000 1.150 172 S CA -1.084 57.122 58.200 0.010 0.000 0.849 172 S CB 2.054 65.347 63.200 0.156 0.000 1.113 172 S HN 0.064 nan 8.310 nan 0.000 0.458 173 c N 2.629 121.142 118.600 -0.144 0.000 2.752 173 c HA 0.835 5.405 4.570 0.000 0.000 0.360 173 c C -2.205 171.676 174.090 -0.347 0.000 1.081 173 c CA -0.415 55.851 56.329 -0.105 0.000 1.272 173 c CB -0.253 42.275 42.510 0.030 0.000 1.754 173 c HN 0.824 nan 8.230 nan 0.000 0.483 174 F N 4.774 124.743 119.950 0.032 0.000 2.569 174 F HA 0.672 5.199 4.527 0.000 0.000 0.312 174 F C -0.652 175.174 175.800 0.043 0.000 1.109 174 F CA -0.599 57.426 58.000 0.042 0.000 0.919 174 F CB 1.914 40.920 39.000 0.010 0.000 1.211 174 F HN 0.590 nan 8.300 nan 0.000 0.446 175 F N 4.013 124.029 119.950 0.111 0.000 2.539 175 F HA 0.534 5.061 4.527 0.000 0.000 0.328 175 F C 0.315 176.139 175.800 0.040 0.000 1.148 175 F CA -0.953 57.045 58.000 -0.003 0.000 0.940 175 F CB 1.018 40.022 39.000 0.007 0.000 1.194 175 F HN 0.554 nan 8.300 nan 0.000 0.438 176 R N 4.494 124.591 120.500 -0.672 0.000 3.251 176 R HA -0.214 4.126 4.340 0.000 0.000 0.249 176 R C 1.042 177.265 176.300 -0.128 0.000 0.949 176 R CA 0.900 56.730 56.100 -0.450 0.000 0.645 176 R CB -1.871 28.084 30.300 -0.576 0.000 1.065 176 R HN 1.455 nan 8.270 nan 0.000 0.452 177 G N -0.796 107.977 108.800 -0.044 0.000 2.189 177 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 177 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 177 G C -0.036 174.975 174.900 0.185 0.000 0.975 177 G CA 0.701 45.814 45.100 0.022 0.000 0.644 177 G HN 0.431 nan 8.290 nan 0.000 0.537 178 E N 0.456 120.805 120.200 0.249 0.000 2.166 178 E HA 0.365 4.715 4.350 0.000 0.000 0.275 178 E C 0.254 177.020 176.600 0.277 0.000 0.941 178 E CA -0.559 56.001 56.400 0.266 0.000 0.784 178 E CB 1.387 31.200 29.700 0.189 0.000 1.115 178 E HN 0.532 nan 8.360 nan 0.000 0.399 179 Q N 1.840 121.717 119.800 0.129 0.000 2.337 179 Q HA 0.151 4.491 4.340 0.000 0.000 0.270 179 Q C -0.622 175.285 176.000 -0.154 0.000 1.002 179 Q CA -0.185 55.401 55.803 -0.363 0.000 0.888 179 Q CB 0.377 28.913 28.738 -0.336 0.000 1.222 179 Q HN 0.634 nan 8.270 nan 0.000 0.400 180 c N 2.014 120.505 118.600 -0.182 0.000 2.470 180 c HA 0.938 5.508 4.570 0.000 0.000 0.341 180 c C 0.066 174.175 174.090 0.031 0.000 1.190 180 c CA -0.866 55.480 56.329 0.028 0.000 1.904 180 c CB 0.903 43.523 42.510 0.182 0.000 2.354 180 c HN 0.897 nan 8.230 nan 0.000 0.509 181 S N -0.513 115.261 115.700 0.124 0.000 2.704 181 S HA 0.663 5.133 4.470 0.000 0.000 0.296 181 S C -2.535 172.206 174.600 0.235 0.000 1.138 181 S CA -1.059 57.209 58.200 0.114 0.000 0.875 181 S CB 1.197 64.431 63.200 0.057 0.000 1.151 181 S HN 0.419 nan 8.310 nan 0.000 0.500 182 P HA -0.124 nan 4.420 nan 0.000 0.217 182 P C 0.876 178.320 177.300 0.240 0.000 1.148 182 P CA 1.414 64.583 63.100 0.116 0.000 0.834 182 P CB -0.065 31.628 31.700 -0.011 0.000 0.783 183 E N -0.767 119.535 120.200 0.171 0.000 2.268 183 E HA -0.142 4.208 4.350 0.000 0.000 0.195 183 E C 1.007 177.687 176.600 0.134 0.000 0.995 183 E CA 0.668 57.148 56.400 0.134 0.000 0.836 183 E CB -0.457 29.290 29.700 0.078 0.000 0.763 183 E HN 0.437 nan 8.360 nan 0.000 0.491 184 D N -0.103 120.402 120.400 0.175 0.000 2.363 184 D HA -0.006 4.634 4.640 0.000 0.000 0.226 184 D C -0.319 175.895 176.300 -0.143 0.000 1.020 184 D CA 0.538 54.532 54.000 -0.010 0.000 0.892 184 D CB 0.104 40.893 40.800 -0.018 0.000 0.900 184 D HN 0.072 nan 8.370 nan 0.000 0.531 185 F N 1.187 121.193 119.950 0.094 0.000 2.444 185 F HA 0.246 4.773 4.527 0.000 0.000 0.342 185 F C 0.713 176.583 175.800 0.116 0.000 1.121 185 F CA -1.027 57.057 58.000 0.140 0.000 0.997 185 F CB 1.729 40.839 39.000 0.184 0.000 1.130 185 F HN -0.452 nan 8.300 nan 0.000 0.454 186 K N 3.254 123.770 120.400 0.193 0.000 2.234 186 K HA 0.484 4.804 4.320 0.000 0.000 0.282 186 K C -0.847 175.785 176.600 0.053 0.000 1.039 186 K CA -0.485 55.861 56.287 0.099 0.000 0.928 186 K CB 1.115 33.630 32.500 0.025 0.000 1.039 186 K HN 0.482 nan 8.250 nan 0.000 0.470 187 V N 4.776 124.665 119.914 -0.042 0.000 2.572 187 V HA 0.133 4.253 4.120 0.000 0.000 0.291 187 V C -0.204 175.662 176.094 -0.382 0.000 1.039 187 V CA -0.258 61.839 62.300 -0.338 0.000 1.055 187 V CB 1.125 32.744 31.823 -0.339 0.000 0.969 187 V HN 0.565 nan 8.190 nan 0.000 0.482 188 V N 6.769 126.344 119.914 -0.565 0.000 2.686 188 V HA 0.574 4.694 4.120 0.000 0.000 0.306 188 V C -1.093 174.655 176.094 -0.578 0.000 1.065 188 V CA -0.587 61.479 62.300 -0.390 0.000 0.894 188 V CB 1.882 33.603 31.823 -0.170 0.000 1.004 188 V HN 0.641 nan 8.190 nan 0.000 0.424 189 F N 5.012 124.876 119.950 -0.143 0.000 2.404 189 F HA 0.720 5.247 4.527 0.000 0.000 0.345 189 F C 0.983 176.716 175.800 -0.112 0.000 1.110 189 F CA 0.244 58.141 58.000 -0.172 0.000 1.130 189 F CB 1.917 40.825 39.000 -0.154 0.000 1.129 189 F HN 0.707 nan 8.300 nan 0.000 0.500 190 T N -0.658 113.861 114.554 -0.058 0.000 2.693 190 T HA 0.372 4.722 4.350 0.000 0.000 0.278 190 T C 0.973 175.425 174.700 -0.412 0.000 0.994 190 T CA -0.932 61.077 62.100 -0.153 0.000 1.033 190 T CB 1.471 70.269 68.868 -0.117 0.000 1.342 190 T HN 0.571 nan 8.240 nan 0.000 0.538 191 R N -1.109 118.973 120.500 -0.697 0.000 2.237 191 R HA 0.008 4.348 4.340 0.000 0.000 0.219 191 R C 1.174 177.180 176.300 -0.490 0.000 1.080 191 R CA 1.072 56.725 56.100 -0.745 0.000 0.995 191 R CB -0.408 29.456 30.300 -0.726 0.000 0.875 191 R HN 0.687 nan 8.270 nan 0.000 0.462 192 Y N -0.801 119.322 120.300 -0.295 0.000 2.546 192 Y HA 0.153 4.703 4.550 0.000 0.000 0.287 192 Y C 1.559 177.283 175.900 -0.293 0.000 1.158 192 Y CA 0.767 58.725 58.100 -0.237 0.000 1.307 192 Y CB 0.464 38.801 38.460 -0.205 0.000 1.036 192 Y HN 0.322 nan 8.280 nan 0.000 0.532 193 G N 0.011 108.618 108.800 -0.322 0.000 2.594 193 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 193 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 193 G C -0.532 174.224 174.900 -0.240 0.000 1.163 193 G CA -0.533 44.261 45.100 -0.510 0.000 1.074 193 G HN 0.075 nan 8.290 nan 0.000 0.589 194 K N 0.909 121.204 120.400 -0.174 0.000 2.292 194 K HA 0.529 4.849 4.320 0.000 0.000 0.290 194 K C -0.092 176.134 176.600 -0.623 0.000 1.083 194 K CA -0.179 55.814 56.287 -0.490 0.000 0.918 194 K CB -0.498 31.831 32.500 -0.285 0.000 1.089 194 K HN 0.636 nan 8.250 nan 0.000 0.473 195 c N 3.231 121.350 118.600 -0.803 0.000 2.710 195 c HA 0.598 5.168 4.570 0.000 0.000 0.367 195 c C -1.029 172.407 174.090 -1.090 0.000 1.315 195 c CA -0.948 54.926 56.329 -0.757 0.000 1.764 195 c CB 0.554 42.810 42.510 -0.422 0.000 2.182 195 c HN 0.728 nan 8.230 nan 0.000 0.491 196 Y N -0.785 119.191 120.300 -0.541 0.000 2.492 196 Y HA 0.532 5.082 4.550 0.000 0.000 0.346 196 Y C 0.150 176.030 175.900 -0.034 0.000 0.997 196 Y CA -0.470 57.449 58.100 -0.303 0.000 1.025 196 Y CB 1.838 40.064 38.460 -0.389 0.000 1.263 196 Y HN 0.492 nan 8.280 nan 0.000 0.454 197 T N 3.700 118.410 114.554 0.259 0.000 2.809 197 T HA 0.335 4.685 4.350 0.000 0.000 0.284 197 T C -1.262 173.525 174.700 0.145 0.000 0.992 197 T CA -0.554 61.682 62.100 0.227 0.000 0.957 197 T CB 0.416 69.356 68.868 0.121 0.000 0.942 197 T HN 0.409 nan 8.240 nan 0.000 0.439 198 F N 4.015 123.931 119.950 -0.057 0.000 2.396 198 F HA 0.447 4.974 4.527 -0.000 0.000 0.343 198 F C 1.027 176.689 175.800 -0.230 0.000 1.104 198 F CA -0.561 57.182 58.000 -0.429 0.000 1.161 198 F CB 0.544 39.289 39.000 -0.426 0.000 1.146 198 F HN 0.690 nan 8.300 nan 0.000 0.522 199 N N 3.246 121.232 118.700 -1.190 0.000 2.738 199 N HA -0.240 4.500 4.740 0.000 0.000 0.249 199 N C 0.444 175.744 175.510 -0.349 0.000 1.047 199 N CA 0.732 53.294 53.050 -0.812 0.000 0.707 199 N CB -1.020 37.031 38.487 -0.727 0.000 0.937 199 N HN 0.827 nan 8.380 nan 0.000 0.545 200 A N 0.428 123.095 122.820 -0.255 0.000 2.067 200 A HA 0.399 4.719 4.320 0.000 0.000 0.219 200 A C 1.432 178.965 177.584 -0.086 0.000 1.158 200 A CA 1.334 53.306 52.037 -0.109 0.000 0.661 200 A CB -0.539 18.431 19.000 -0.050 0.000 0.801 200 A HN 1.806 nan 8.150 nan 0.000 0.452 201 G N -1.361 107.361 108.800 -0.129 0.000 3.313 201 G HA2 0.014 3.974 3.960 0.000 0.000 0.563 201 G HA3 0.014 3.974 3.960 0.000 0.000 0.563 201 G C -0.149 174.720 174.900 -0.051 0.000 1.037 201 G CA 0.510 45.557 45.100 -0.087 0.000 0.848 201 G HN 1.043 nan 8.290 nan 0.000 0.416 202 Q N 0.558 120.324 119.800 -0.057 0.000 1.277 202 Q HA -0.070 4.270 4.340 0.000 0.000 0.129 202 Q C 0.785 176.763 176.000 -0.036 0.000 0.603 202 Q CA 0.887 56.671 55.803 -0.032 0.000 0.600 202 Q CB -0.443 28.284 28.738 -0.018 0.000 1.045 202 Q HN 0.573 nan 8.270 nan 0.000 0.323 203 D N -0.177 120.188 120.400 -0.058 0.000 1.962 203 D HA 0.154 4.794 4.640 0.000 0.000 0.273 203 D C 1.180 177.454 176.300 -0.044 0.000 1.105 203 D CA 1.139 55.107 54.000 -0.052 0.000 0.975 203 D CB -0.150 40.603 40.800 -0.078 0.000 1.186 203 D HN 0.307 nan 8.370 nan 0.000 0.468 204 G N -0.909 107.863 108.800 -0.046 0.000 2.728 204 G HA2 -0.034 3.926 3.960 0.000 0.000 0.223 204 G HA3 -0.034 3.926 3.960 0.000 0.000 0.223 204 G C -0.355 174.521 174.900 -0.040 0.000 1.379 204 G CA -0.335 44.745 45.100 -0.033 0.000 0.870 204 G HN 0.121 nan 8.290 nan 0.000 0.591 205 K N 2.689 123.063 120.400 -0.045 0.000 3.072 205 K HA -0.097 4.223 4.320 0.000 0.000 0.240 205 K C -2.034 174.540 176.600 -0.043 0.000 1.210 205 K CA -0.009 56.252 56.287 -0.043 0.000 1.234 205 K CB -0.914 31.541 32.500 -0.075 0.000 1.244 205 K HN 0.344 nan 8.250 nan 0.000 0.500 206 P HA -0.150 nan 4.420 nan 0.000 0.197 206 P C 0.101 177.393 177.300 -0.013 0.000 1.121 206 P CA 0.447 63.538 63.100 -0.015 0.000 1.318 206 P CB -0.235 31.462 31.700 -0.003 0.000 1.634 207 R N 1.510 121.992 120.500 -0.029 0.000 1.558 207 R HA -0.152 4.188 4.340 0.000 0.000 0.397 207 R C -1.026 175.271 176.300 -0.005 0.000 1.289 207 R CA -0.031 56.055 56.100 -0.022 0.000 1.129 207 R CB -1.003 29.295 30.300 -0.003 0.000 3.317 207 R HN 0.365 nan 8.270 nan 0.000 0.487 208 L N 6.728 127.933 121.223 -0.030 0.000 2.367 208 L HA 0.435 4.775 4.340 0.000 0.000 0.275 208 L C 1.033 177.992 176.870 0.149 0.000 1.129 208 L CA -0.282 54.565 54.840 0.011 0.000 0.839 208 L CB 0.662 42.569 42.059 -0.254 0.000 1.133 208 L HN 0.493 nan 8.230 nan 0.000 0.453 209 I N -0.165 120.537 120.570 0.219 0.000 2.934 209 I HA 0.718 4.888 4.170 0.000 0.000 0.306 209 I C -0.344 175.920 176.117 0.244 0.000 1.110 209 I CA -0.538 60.883 61.300 0.202 0.000 1.019 209 I CB 2.535 40.592 38.000 0.095 0.000 1.227 209 I HN 0.508 nan 8.210 nan 0.000 0.434 210 T N 1.410 116.076 114.554 0.187 0.000 2.841 210 T HA 0.518 4.868 4.350 0.000 0.000 0.283 210 T C 0.272 175.007 174.700 0.059 0.000 1.000 210 T CA -0.817 61.374 62.100 0.150 0.000 0.977 210 T CB 2.211 71.228 68.868 0.248 0.000 0.979 210 T HN 0.661 nan 8.240 nan 0.000 0.446 211 M N 0.630 120.258 119.600 0.047 0.000 2.638 211 M HA 0.322 4.802 4.480 0.000 0.000 0.256 211 M C 0.350 176.673 176.300 0.038 0.000 1.282 211 M CA 0.702 56.018 55.300 0.027 0.000 1.155 211 M CB -0.210 32.400 32.600 0.016 0.000 1.345 211 M HN 0.626 nan 8.290 nan 0.000 0.523 212 K N -0.201 120.232 120.400 0.055 0.000 2.350 212 K HA 0.626 4.946 4.320 0.000 0.000 0.241 212 K C 0.054 176.727 176.600 0.121 0.000 0.994 212 K CA -0.759 55.567 56.287 0.066 0.000 0.839 212 K CB 1.623 34.144 32.500 0.035 0.000 1.244 212 K HN 0.047 nan 8.250 nan 0.000 0.443 213 G N -0.315 108.560 108.800 0.126 0.000 2.444 213 G HA2 0.539 4.499 3.960 0.000 0.000 0.268 213 G HA3 0.539 4.499 3.960 0.000 0.000 0.268 213 G C -0.083 174.908 174.900 0.151 0.000 1.203 213 G CA 0.205 45.420 45.100 0.192 0.000 0.835 213 G HN 0.768 nan 8.290 nan 0.000 0.543 214 G N -0.097 108.845 108.800 0.236 0.000 2.459 214 G HA2 0.252 4.212 3.960 0.000 0.000 0.685 214 G HA3 0.252 4.212 3.960 0.000 0.000 0.685 214 G C 0.849 175.587 174.900 -0.271 0.000 1.303 214 G CA 0.529 45.599 45.100 -0.050 0.000 0.907 214 G HN 1.593 nan 8.290 nan 0.000 0.632 215 T N -1.728 112.351 114.554 -0.791 0.000 2.803 215 T HA 0.002 4.352 4.350 0.000 0.000 0.269 215 T C 2.633 177.206 174.700 -0.211 0.000 1.052 215 T CA 2.345 64.054 62.100 -0.651 0.000 1.136 215 T CB -0.588 67.967 68.868 -0.522 0.000 0.864 215 T HN 1.992 nan 8.240 nan 0.000 0.467 216 G N 1.440 110.133 108.800 -0.177 0.000 2.442 216 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 216 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 216 G C 1.495 176.308 174.900 -0.145 0.000 1.141 216 G CA 0.589 45.608 45.100 -0.135 0.000 0.763 216 G HN 0.625 nan 8.290 nan 0.000 0.554 217 N N 0.729 119.375 118.700 -0.090 0.000 2.362 217 N HA 0.159 4.899 4.740 0.000 0.000 0.204 217 N C 0.876 176.286 175.510 -0.166 0.000 1.166 217 N CA 0.044 53.021 53.050 -0.122 0.000 0.831 217 N CB 0.394 38.894 38.487 0.021 0.000 1.008 217 N HN 0.338 nan 8.380 nan 0.000 0.472 218 G N 0.193 108.922 108.800 -0.119 0.000 3.209 218 G HA2 0.497 4.457 3.960 0.000 0.000 0.236 218 G HA3 0.497 4.457 3.960 0.000 0.000 0.236 218 G C -1.303 173.514 174.900 -0.138 0.000 1.329 218 G CA -0.436 44.671 45.100 0.012 0.000 1.015 218 G HN 0.072 nan 8.290 nan 0.000 0.571 219 L N -0.169 121.158 121.223 0.174 0.000 2.309 219 L HA 0.733 5.073 4.340 0.000 0.000 0.282 219 L C -0.286 176.647 176.870 0.106 0.000 1.036 219 L CA -0.560 54.356 54.840 0.128 0.000 0.806 219 L CB 1.739 43.843 42.059 0.076 0.000 1.220 219 L HN 0.612 nan 8.230 nan 0.000 0.429 220 E N 5.627 125.866 120.200 0.066 0.000 2.260 220 E HA 0.539 4.889 4.350 0.000 0.000 0.266 220 E C -1.567 175.064 176.600 0.053 0.000 0.887 220 E CA -0.621 55.820 56.400 0.068 0.000 0.777 220 E CB 1.366 31.116 29.700 0.083 0.000 1.205 220 E HN 0.667 nan 8.360 nan 0.000 0.414 221 I N 1.348 121.914 120.570 -0.007 0.000 2.647 221 I HA 0.559 4.729 4.170 0.000 0.000 0.295 221 I C -1.048 175.017 176.117 -0.086 0.000 1.078 221 I CA -1.153 60.119 61.300 -0.046 0.000 1.048 221 I CB 2.097 40.036 38.000 -0.102 0.000 1.239 221 I HN 0.544 nan 8.210 nan 0.000 0.421 222 M N 6.792 126.342 119.600 -0.083 0.000 2.227 222 M HA 0.631 5.111 4.480 0.000 0.000 0.335 222 M C -1.992 174.198 176.300 -0.184 0.000 1.053 222 M CA -0.520 54.714 55.300 -0.111 0.000 0.973 222 M CB 1.548 34.116 32.600 -0.054 0.000 1.623 222 M HN 0.700 nan 8.290 nan 0.000 0.434 223 L N 2.848 123.942 121.223 -0.214 0.000 2.341 223 L HA 0.578 4.918 4.340 0.000 0.000 0.267 223 L C -1.007 175.746 176.870 -0.194 0.000 1.009 223 L CA -0.972 53.726 54.840 -0.237 0.000 0.819 223 L CB 2.111 43.983 42.059 -0.311 0.000 1.323 223 L HN 0.598 nan 8.230 nan 0.000 0.425 224 D N 1.471 121.776 120.400 -0.159 0.000 2.440 224 D HA 0.270 4.910 4.640 0.000 0.000 0.239 224 D C 0.628 176.898 176.300 -0.049 0.000 1.084 224 D CA -0.518 53.426 54.000 -0.094 0.000 0.843 224 D CB 1.433 42.197 40.800 -0.060 0.000 1.097 224 D HN 0.520 nan 8.370 nan 0.000 0.531 225 I N 0.273 120.798 120.570 -0.076 0.000 3.291 225 I HA 0.032 4.202 4.170 0.000 0.000 0.279 225 I C 0.151 176.294 176.117 0.043 0.000 1.294 225 I CA 0.051 61.318 61.300 -0.054 0.000 1.428 225 I CB -0.500 37.455 38.000 -0.074 0.000 1.070 225 I HN 0.371 nan 8.210 nan 0.000 0.478 226 Q N 1.665 121.511 119.800 0.076 0.000 2.454 226 Q HA -0.229 4.111 4.340 0.000 0.000 0.341 226 Q C 0.616 176.721 176.000 0.176 0.000 1.437 226 Q CA 0.575 56.511 55.803 0.221 0.000 0.935 226 Q CB -1.480 27.487 28.738 0.381 0.000 1.164 226 Q HN 0.708 nan 8.270 nan 0.000 0.373 227 Q N 0.559 120.239 119.800 -0.200 0.000 2.291 227 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 227 Q C 1.488 177.451 176.000 -0.061 0.000 0.976 227 Q CA 1.442 56.964 55.803 -0.469 0.000 0.875 227 Q CB 0.082 28.442 28.738 -0.629 0.000 0.927 227 Q HN 0.674 nan 8.270 nan 0.000 0.450 228 D N 0.412 120.867 120.400 0.092 0.000 2.263 228 D HA -0.181 4.459 4.640 0.000 0.000 0.208 228 D C 1.105 177.520 176.300 0.192 0.000 0.971 228 D CA 0.939 55.032 54.000 0.155 0.000 0.867 228 D CB -0.108 40.838 40.800 0.243 0.000 0.929 228 D HN 0.174 nan 8.370 nan 0.000 0.492 229 E N -0.802 119.568 120.200 0.284 0.000 2.474 229 E HA 0.005 4.355 4.350 0.000 0.000 0.195 229 E C -0.194 176.640 176.600 0.390 0.000 1.039 229 E CA -0.356 56.231 56.400 0.312 0.000 0.881 229 E CB 0.055 29.899 29.700 0.241 0.000 0.970 229 E HN 0.309 nan 8.360 nan 0.000 0.486 230 Y N 0.788 121.175 120.300 0.145 0.000 2.610 230 Y HA -0.021 4.529 4.550 -0.000 0.000 0.332 230 Y C 0.713 176.653 175.900 0.066 0.000 1.201 230 Y CA -0.587 57.587 58.100 0.124 0.000 1.465 230 Y CB 0.156 38.655 38.460 0.065 0.000 1.283 230 Y HN -0.027 nan 8.280 nan 0.000 0.563 231 L N 7.138 128.455 121.223 0.157 0.000 2.416 231 L HA 0.283 4.623 4.340 0.000 0.000 0.272 231 L C -2.116 174.733 176.870 -0.034 0.000 1.161 231 L CA -1.546 53.357 54.840 0.105 0.000 0.845 231 L CB 0.086 42.221 42.059 0.125 0.000 1.119 231 L HN 0.465 nan 8.230 nan 0.000 0.464 232 P HA 0.068 nan 4.420 nan 0.000 0.268 232 P C -1.222 175.868 177.300 -0.349 0.000 1.205 232 P CA -0.110 62.797 63.100 -0.323 0.000 0.771 232 P CB 0.565 31.909 31.700 -0.593 0.000 0.858 233 V N 4.531 124.386 119.914 -0.099 0.000 2.328 233 V HA 0.165 4.285 4.120 0.000 0.000 0.278 233 V C -0.105 176.151 176.094 0.270 0.000 1.021 233 V CA -0.153 62.183 62.300 0.060 0.000 0.838 233 V CB 0.800 32.750 31.823 0.212 0.000 0.999 233 V HN 0.716 nan 8.190 nan 0.000 0.447 234 W N 3.499 124.871 121.300 0.119 0.000 3.008 234 W HA 0.621 5.281 4.660 0.000 0.000 0.355 234 W C 0.814 177.395 176.519 0.104 0.000 1.095 234 W CA -0.109 57.294 57.345 0.096 0.000 1.738 234 W CB 0.568 30.071 29.460 0.072 0.000 1.091 234 W HN 0.680 nan 8.180 nan 0.000 0.574 235 G N 0.204 109.198 108.800 0.322 0.000 2.548 235 G HA2 0.444 4.404 3.960 0.000 0.000 0.301 235 G HA3 0.444 4.404 3.960 0.000 0.000 0.301 235 G C -1.537 173.481 174.900 0.195 0.000 1.349 235 G CA -0.775 44.468 45.100 0.239 0.000 0.792 235 G HN -0.137 nan 8.290 nan 0.000 0.481 236 E N 0.330 120.613 120.200 0.138 0.000 2.129 236 E HA 0.567 4.917 4.350 0.000 0.000 0.268 236 E C -0.404 176.207 176.600 0.019 0.000 0.900 236 E CA -0.606 55.817 56.400 0.038 0.000 0.755 236 E CB 1.963 31.701 29.700 0.064 0.000 1.117 236 E HN 0.687 nan 8.360 nan 0.000 0.410 237 T N -1.029 113.516 114.554 -0.015 0.000 2.841 237 T HA 0.202 4.552 4.350 0.000 0.000 0.296 237 T C 0.234 174.932 174.700 -0.003 0.000 1.166 237 T CA -0.793 61.318 62.100 0.017 0.000 1.007 237 T CB 1.356 70.255 68.868 0.052 0.000 1.253 237 T HN 0.052 nan 8.240 nan 0.000 0.511 238 D N 0.308 120.727 120.400 0.032 0.000 2.263 238 D HA -0.003 4.637 4.640 0.000 0.000 0.208 238 D C 1.440 177.756 176.300 0.027 0.000 0.971 238 D CA 1.136 55.149 54.000 0.023 0.000 0.867 238 D CB 0.082 40.919 40.800 0.061 0.000 0.929 238 D HN 0.656 nan 8.370 nan 0.000 0.492 239 E N -0.575 119.670 120.200 0.075 0.000 2.385 239 E HA 0.074 4.424 4.350 0.000 0.000 0.194 239 E C 0.410 177.049 176.600 0.065 0.000 1.013 239 E CA 0.219 56.685 56.400 0.109 0.000 0.866 239 E CB 0.253 30.087 29.700 0.224 0.000 0.832 239 E HN -0.037 nan 8.360 nan 0.000 0.500 240 T N 0.004 114.568 114.554 0.017 0.000 2.910 240 T HA 0.374 4.724 4.350 0.000 0.000 0.293 240 T C -0.344 174.295 174.700 -0.101 0.000 1.015 240 T CA -0.151 61.934 62.100 -0.025 0.000 1.094 240 T CB 0.984 69.827 68.868 -0.041 0.000 0.968 240 T HN -0.030 nan 8.240 nan 0.000 0.521 241 S N 1.683 117.343 115.700 -0.066 0.000 2.571 241 S HA 0.501 4.971 4.470 0.000 0.000 0.284 241 S C -0.109 174.549 174.600 0.096 0.000 1.128 241 S CA -0.732 57.438 58.200 -0.050 0.000 0.970 241 S CB 0.444 63.657 63.200 0.022 0.000 1.039 241 S HN 0.468 nan 8.310 nan 0.000 0.485 242 F N 1.950 121.954 119.950 0.090 0.000 2.743 242 F HA 0.403 4.930 4.527 -0.000 0.000 0.297 242 F C 1.028 176.885 175.800 0.096 0.000 1.131 242 F CA -0.179 57.875 58.000 0.089 0.000 1.426 242 F CB -0.232 38.812 39.000 0.073 0.000 1.116 242 F HN 0.485 nan 8.300 nan 0.000 0.583 243 E N -0.241 120.123 120.200 0.274 0.000 2.232 243 E HA 0.656 5.006 4.350 0.000 0.000 0.265 243 E C -0.453 176.286 176.600 0.232 0.000 1.001 243 E CA -0.603 55.918 56.400 0.202 0.000 0.870 243 E CB 1.359 31.147 29.700 0.147 0.000 1.175 243 E HN 0.015 nan 8.360 nan 0.000 0.407 244 A N 0.815 123.733 122.820 0.162 0.000 2.356 244 A HA 0.886 5.206 4.320 0.000 0.000 0.310 244 A C 0.057 177.685 177.584 0.074 0.000 1.075 244 A CA 0.164 52.292 52.037 0.151 0.000 0.746 244 A CB 1.107 20.063 19.000 -0.073 0.000 1.221 244 A HN 0.681 nan 8.150 nan 0.000 0.443 245 G N 0.246 109.097 108.800 0.084 0.000 2.302 245 G HA2 0.465 4.425 3.960 0.000 0.000 0.264 245 G HA3 0.465 4.425 3.960 0.000 0.000 0.264 245 G C -0.900 173.983 174.900 -0.029 0.000 1.335 245 G CA -0.099 45.006 45.100 0.008 0.000 0.982 245 G HN 1.951 nan 8.290 nan 0.000 0.473 246 I N -2.810 117.713 120.570 -0.079 0.000 3.042 246 I HA 0.957 5.127 4.170 0.000 0.000 0.310 246 I C -0.949 175.052 176.117 -0.193 0.000 1.117 246 I CA -1.384 59.842 61.300 -0.125 0.000 1.003 246 I CB 2.433 40.388 38.000 -0.075 0.000 1.228 246 I HN 0.550 nan 8.210 nan 0.000 0.443 247 K N 2.412 122.640 120.400 -0.287 0.000 2.207 247 K HA 0.786 5.106 4.320 0.000 0.000 0.255 247 K C -1.557 174.858 176.600 -0.308 0.000 0.941 247 K CA -0.587 55.499 56.287 -0.334 0.000 0.825 247 K CB 1.987 34.195 32.500 -0.487 0.000 1.119 247 K HN 0.601 nan 8.250 nan 0.000 0.430 248 V N 3.261 122.864 119.914 -0.518 0.000 2.876 248 V HA 0.524 4.644 4.120 0.000 0.000 0.312 248 V C -1.099 174.668 176.094 -0.544 0.000 1.085 248 V CA -0.870 61.086 62.300 -0.573 0.000 0.945 248 V CB 1.959 33.208 31.823 -0.957 0.000 1.017 248 V HN 0.755 nan 8.190 nan 0.000 0.428 249 Q N 2.748 122.464 119.800 -0.141 0.000 2.271 249 Q HA 0.602 4.943 4.340 0.000 0.000 0.268 249 Q C -1.819 174.315 176.000 0.223 0.000 1.021 249 Q CA -0.524 55.331 55.803 0.088 0.000 0.802 249 Q CB 2.204 31.013 28.738 0.118 0.000 1.282 249 Q HN 0.766 nan 8.270 nan 0.000 0.431 250 I N 4.764 125.467 120.570 0.223 0.000 2.315 250 I HA 0.371 4.541 4.170 0.000 0.000 0.291 250 I C -0.530 175.625 176.117 0.063 0.000 1.006 250 I CA -0.430 60.872 61.300 0.003 0.000 1.265 250 I CB 0.608 38.524 38.000 -0.140 0.000 1.387 250 I HN 0.697 nan 8.210 nan 0.000 0.475 251 H N 2.174 121.215 119.070 -0.048 0.000 3.017 251 H HA 0.441 4.997 4.556 0.000 0.000 0.346 251 H C -0.639 174.771 175.328 0.137 0.000 1.286 251 H CA -1.029 55.091 56.048 0.120 0.000 1.120 251 H CB 0.943 30.761 29.762 0.093 0.000 1.860 251 H HN 0.392 nan 8.280 nan 0.000 0.542 252 S N 0.066 115.976 115.700 0.349 0.000 2.568 252 S HA -0.056 4.414 4.470 0.000 0.000 0.282 252 S C 0.884 175.589 174.600 0.175 0.000 1.338 252 S CA -0.076 58.267 58.200 0.238 0.000 1.045 252 S CB 0.519 63.853 63.200 0.223 0.000 0.873 252 S HN 0.790 nan 8.310 nan 0.000 0.516 253 Q N 1.395 121.249 119.800 0.089 0.000 2.291 253 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 253 Q C 0.623 176.698 176.000 0.125 0.000 0.976 253 Q CA 1.574 57.424 55.803 0.078 0.000 0.875 253 Q CB -0.280 28.475 28.738 0.028 0.000 0.927 253 Q HN 0.938 nan 8.270 nan 0.000 0.450 254 D N -0.194 120.280 120.400 0.123 0.000 2.395 254 D HA 0.028 4.668 4.640 0.000 0.000 0.226 254 D C -0.251 176.110 176.300 0.103 0.000 1.146 254 D CA -0.020 54.048 54.000 0.113 0.000 0.830 254 D CB 0.103 40.960 40.800 0.095 0.000 0.958 254 D HN 0.054 nan 8.370 nan 0.000 0.501 255 E N 1.113 121.390 120.200 0.128 0.000 2.246 255 E HA 0.277 4.627 4.350 0.000 0.000 0.266 255 E C -2.801 173.785 176.600 -0.025 0.000 0.880 255 E CA -2.506 53.914 56.400 0.034 0.000 0.762 255 E CB 2.296 32.034 29.700 0.064 0.000 1.180 255 E HN -0.046 nan 8.360 nan 0.000 0.416 256 P HA 0.253 nan 4.420 nan 0.000 0.276 256 P C -2.642 174.429 177.300 -0.382 0.000 1.244 256 P CA -1.482 61.495 63.100 -0.205 0.000 0.801 256 P CB 0.703 32.282 31.700 -0.201 0.000 1.006 257 P HA 0.223 nan 4.420 nan 0.000 0.276 257 P C -0.588 176.591 177.300 -0.202 0.000 1.252 257 P CA -0.265 62.579 63.100 -0.427 0.000 0.802 257 P CB 0.736 32.238 31.700 -0.330 0.000 1.035 258 L N 2.308 123.444 121.223 -0.144 0.000 2.804 258 L HA 0.331 4.671 4.340 0.000 0.000 0.294 258 L C 1.199 178.038 176.870 -0.052 0.000 1.355 258 L CA -0.016 54.769 54.840 -0.092 0.000 0.749 258 L CB -0.601 41.404 42.059 -0.091 0.000 1.103 258 L HN 0.245 nan 8.230 nan 0.000 0.542 259 I N -0.462 120.092 120.570 -0.027 0.000 2.335 259 I HA -0.268 3.902 4.170 0.000 0.000 0.251 259 I C 1.706 177.915 176.117 0.154 0.000 1.129 259 I CA 1.843 63.177 61.300 0.056 0.000 1.402 259 I CB 0.374 38.419 38.000 0.075 0.000 1.069 259 I HN 0.646 nan 8.210 nan 0.000 0.424 260 D N -0.492 119.935 120.400 0.045 0.000 2.178 260 D HA -0.201 4.439 4.640 0.000 0.000 0.202 260 D C 2.102 178.387 176.300 -0.025 0.000 0.974 260 D CA 1.193 55.142 54.000 -0.086 0.000 0.841 260 D CB 0.211 40.727 40.800 -0.472 0.000 0.953 260 D HN 0.316 nan 8.370 nan 0.000 0.478 261 Q N -0.642 119.139 119.800 -0.033 0.000 2.200 261 Q HA 0.166 4.506 4.340 0.000 0.000 0.197 261 Q C 2.111 178.118 176.000 0.012 0.000 0.953 261 Q CA 0.579 56.370 55.803 -0.021 0.000 0.851 261 Q CB 0.194 28.906 28.738 -0.043 0.000 0.938 261 Q HN 0.380 nan 8.270 nan 0.000 0.488 262 L N -0.133 121.102 121.223 0.019 0.000 2.616 262 L HA 0.289 4.629 4.340 0.000 0.000 0.229 262 L C 1.218 178.140 176.870 0.086 0.000 1.110 262 L CA -0.160 54.707 54.840 0.045 0.000 0.884 262 L CB -0.009 42.068 42.059 0.030 0.000 1.115 262 L HN 0.013 nan 8.230 nan 0.000 0.481 263 G N 0.692 109.536 108.800 0.074 0.000 2.651 263 G HA2 0.278 4.238 3.960 0.000 0.000 0.260 263 G HA3 0.278 4.238 3.960 0.000 0.000 0.260 263 G C -0.620 174.349 174.900 0.115 0.000 1.216 263 G CA -0.283 44.848 45.100 0.052 0.000 0.913 263 G HN 0.115 nan 8.290 nan 0.000 0.535 264 F N -1.663 118.300 119.950 0.022 0.000 2.556 264 F HA 0.794 5.321 4.527 0.000 0.000 0.327 264 F C 0.342 176.138 175.800 -0.006 0.000 1.059 264 F CA -1.330 56.673 58.000 0.005 0.000 0.953 264 F CB 1.277 40.272 39.000 -0.007 0.000 1.227 264 F HN 0.661 nan 8.300 nan 0.000 0.478 265 G N 0.497 109.394 108.800 0.163 0.000 2.451 265 G HA2 0.576 4.536 3.960 0.000 0.000 0.303 265 G HA3 0.576 4.536 3.960 0.000 0.000 0.303 265 G C -1.742 173.218 174.900 0.100 0.000 1.166 265 G CA -0.909 44.215 45.100 0.040 0.000 0.884 265 G HN 0.705 nan 8.290 nan 0.000 0.514 266 V N 0.573 120.490 119.914 0.005 0.000 2.623 266 V HA 0.663 4.783 4.120 0.000 0.000 0.304 266 V C 0.305 176.405 176.094 0.010 0.000 1.054 266 V CA -0.836 61.479 62.300 0.025 0.000 0.882 266 V CB 1.273 33.090 31.823 -0.010 0.000 1.002 266 V HN 1.151 nan 8.190 nan 0.000 0.424 267 A N 7.221 130.068 122.820 0.046 0.000 2.295 267 A HA 0.941 5.261 4.320 0.000 0.000 0.318 267 A C -2.477 175.198 177.584 0.151 0.000 1.134 267 A CA -1.699 50.400 52.037 0.104 0.000 0.827 267 A CB 0.822 19.914 19.000 0.153 0.000 1.136 267 A HN 0.600 nan 8.150 nan 0.000 0.493 268 P HA 0.334 nan 4.420 nan 0.000 0.274 268 P C 0.655 177.943 177.300 -0.019 0.000 1.231 268 P CA 1.148 64.242 63.100 -0.010 0.000 0.790 268 P CB 1.100 32.744 31.700 -0.093 0.000 0.951 269 G N -0.008 108.707 108.800 -0.141 0.000 2.141 269 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 269 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 269 G C -0.404 174.109 174.900 -0.646 0.000 0.982 269 G CA -0.294 44.584 45.100 -0.371 0.000 0.662 269 G HN 0.439 nan 8.290 nan 0.000 0.527 270 F N -0.789 119.128 119.950 -0.055 0.000 2.626 270 F HA 0.631 5.158 4.527 -0.000 0.000 0.311 270 F C 0.015 175.761 175.800 -0.091 0.000 1.088 270 F CA -0.925 57.045 58.000 -0.051 0.000 0.949 270 F CB 1.889 40.868 39.000 -0.035 0.000 1.322 270 F HN 0.078 nan 8.300 nan 0.000 0.461 271 Q N 1.527 121.385 119.800 0.095 0.000 2.325 271 Q HA 0.530 4.870 4.340 0.000 0.000 0.262 271 Q C -1.465 174.401 176.000 -0.223 0.000 0.968 271 Q CA -0.379 55.345 55.803 -0.133 0.000 0.877 271 Q CB 1.496 30.096 28.738 -0.230 0.000 1.253 271 Q HN 0.733 nan 8.270 nan 0.000 0.448 272 T N 4.826 119.241 114.554 -0.231 0.000 2.771 272 T HA 0.444 4.794 4.350 0.000 0.000 0.281 272 T C -0.927 173.637 174.700 -0.226 0.000 0.982 272 T CA -0.249 61.758 62.100 -0.155 0.000 0.978 272 T CB 0.215 69.070 68.868 -0.020 0.000 0.930 272 T HN 0.374 nan 8.240 nan 0.000 0.447 273 F N 2.062 122.073 119.950 0.101 0.000 2.415 273 F HA 0.522 5.049 4.527 0.000 0.000 0.348 273 F C 0.107 175.930 175.800 0.038 0.000 1.119 273 F CA -1.017 57.097 58.000 0.189 0.000 1.069 273 F CB 1.265 40.415 39.000 0.250 0.000 1.124 273 F HN 0.165 nan 8.300 nan 0.000 0.472 274 V N 2.624 122.587 119.914 0.082 0.000 2.325 274 V HA 0.258 4.378 4.120 0.000 0.000 0.280 274 V C -0.170 175.477 176.094 -0.746 0.000 1.016 274 V CA -0.663 61.476 62.300 -0.269 0.000 0.818 274 V CB 1.208 32.878 31.823 -0.255 0.000 1.019 274 V HN 0.770 nan 8.190 nan 0.000 0.434 275 S N 4.474 119.744 115.700 -0.717 0.000 2.430 275 S HA 0.466 4.936 4.470 0.000 0.000 0.289 275 S C -0.071 174.194 174.600 -0.558 0.000 1.143 275 S CA -0.305 57.350 58.200 -0.907 0.000 1.067 275 S CB -0.003 62.971 63.200 -0.378 0.000 0.964 275 S HN 0.806 nan 8.310 nan 0.000 0.485 276 C N 3.647 122.556 119.300 -0.652 0.000 2.505 276 C HA 0.720 5.180 4.460 0.000 0.000 0.358 276 C C -0.175 174.719 174.990 -0.160 0.000 1.226 276 C CA -0.786 57.923 59.018 -0.514 0.000 1.900 276 C CB 1.382 28.567 27.740 -0.926 0.000 2.306 276 C HN 0.867 nan 8.230 nan 0.000 0.512 277 Q N 0.970 120.816 119.800 0.077 0.000 2.263 277 Q HA 0.277 4.617 4.340 0.000 0.000 0.266 277 Q C -1.137 175.072 176.000 0.349 0.000 1.002 277 Q CA -0.083 55.900 55.803 0.300 0.000 0.790 277 Q CB 1.538 30.355 28.738 0.131 0.000 1.272 277 Q HN 0.857 nan 8.270 nan 0.000 0.435 278 E N 3.061 123.557 120.200 0.493 0.000 2.316 278 E HA 0.105 4.455 4.350 0.000 0.000 0.275 278 E C -1.089 175.516 176.600 0.008 0.000 1.029 278 E CA 0.116 56.655 56.400 0.232 0.000 0.871 278 E CB 0.805 30.703 29.700 0.329 0.000 1.022 278 E HN 0.508 nan 8.360 nan 0.000 0.418 279 Q N 3.570 123.266 119.800 -0.173 0.000 2.320 279 Q HA 0.297 4.637 4.340 0.000 0.000 0.268 279 Q C -0.936 174.941 176.000 -0.206 0.000 1.023 279 Q CA -0.857 54.825 55.803 -0.201 0.000 0.744 279 Q CB 1.905 30.555 28.738 -0.145 0.000 1.246 279 Q HN 0.222 nan 8.270 nan 0.000 0.462 280 R N 2.931 123.288 120.500 -0.239 0.000 2.207 280 R HA 0.415 4.755 4.340 0.000 0.000 0.334 280 R C -1.691 174.512 176.300 -0.161 0.000 1.013 280 R CA -0.261 55.756 56.100 -0.138 0.000 0.858 280 R CB 0.229 30.503 30.300 -0.044 0.000 1.094 280 R HN 0.472 nan 8.270 nan 0.000 0.457 281 L N 5.732 126.881 121.223 -0.123 0.000 2.322 281 L HA 0.522 4.862 4.340 0.000 0.000 0.281 281 L C -0.487 176.220 176.870 -0.272 0.000 1.014 281 L CA -0.454 54.250 54.840 -0.227 0.000 0.815 281 L CB 1.649 43.610 42.059 -0.164 0.000 1.247 281 L HN 0.478 nan 8.230 nan 0.000 0.421 282 I N 3.173 123.488 120.570 -0.425 0.000 2.433 282 I HA 0.416 4.586 4.170 0.000 0.000 0.292 282 I C -0.578 175.233 176.117 -0.510 0.000 1.001 282 I CA -0.686 60.436 61.300 -0.298 0.000 1.119 282 I CB 1.497 39.405 38.000 -0.153 0.000 1.289 282 I HN 0.454 nan 8.210 nan 0.000 0.438 283 Y N 4.939 125.228 120.300 -0.018 0.000 2.598 283 Y HA 0.629 5.179 4.550 0.000 0.000 0.340 283 Y C -0.067 175.810 175.900 -0.038 0.000 1.038 283 Y CA -0.906 57.176 58.100 -0.029 0.000 1.100 283 Y CB 1.806 40.256 38.460 -0.017 0.000 1.281 283 Y HN 0.278 nan 8.280 nan 0.000 0.488 284 L N 4.309 125.599 121.223 0.112 0.000 2.325 284 L HA 0.548 4.888 4.340 0.000 0.000 0.278 284 L C -2.357 174.583 176.870 0.116 0.000 1.023 284 L CA -2.004 52.872 54.840 0.061 0.000 0.811 284 L CB 1.904 43.972 42.059 0.015 0.000 1.249 284 L HN 0.330 nan 8.230 nan 0.000 0.431 285 P HA 0.273 nan 4.420 nan 0.000 0.279 285 P C -2.775 174.625 177.300 0.166 0.000 1.276 285 P CA -1.903 61.267 63.100 0.117 0.000 0.801 285 P CB 0.123 31.881 31.700 0.096 0.000 1.127 286 P HA 0.084 nan 4.420 nan 0.000 0.270 286 P C -1.658 175.539 177.300 -0.171 0.000 1.223 286 P CA -1.081 61.979 63.100 -0.066 0.000 0.785 286 P CB -0.571 31.068 31.700 -0.102 0.000 0.923 287 P HA -0.056 nan 4.420 nan 0.000 0.236 287 P C 1.353 178.358 177.300 -0.492 0.000 1.177 287 P CA 0.975 63.660 63.100 -0.693 0.000 0.773 287 P CB -0.046 30.894 31.700 -1.267 0.000 0.878 288 W N 1.065 122.256 121.300 -0.182 0.000 2.378 288 W HA 0.055 4.715 4.660 -0.000 0.000 0.313 288 W C 1.424 177.878 176.519 -0.107 0.000 1.197 288 W CA 1.652 58.958 57.345 -0.064 0.000 1.304 288 W CB -1.093 28.349 29.460 -0.029 0.000 1.148 288 W HN -0.017 nan 8.180 nan 0.000 0.494 289 G N -0.929 107.951 108.800 0.134 0.000 3.247 289 G HA2 0.258 4.218 3.960 0.000 0.000 0.226 289 G HA3 0.258 4.218 3.960 0.000 0.000 0.226 289 G C -0.770 174.133 174.900 0.005 0.000 1.220 289 G CA -0.320 44.789 45.100 0.015 0.000 0.875 289 G HN -0.133 nan 8.290 nan 0.000 0.606 290 D N -0.018 120.378 120.400 -0.008 0.000 2.740 290 D HA 0.184 4.824 4.640 0.000 0.000 0.301 290 D C 0.889 177.168 176.300 -0.036 0.000 1.408 290 D CA -0.183 53.801 54.000 -0.027 0.000 0.808 290 D CB 0.279 41.056 40.800 -0.038 0.000 1.128 290 D HN 0.555 nan 8.370 nan 0.000 0.465 291 c N -0.153 118.440 118.600 -0.011 0.000 2.590 291 c HA 0.768 5.338 4.570 0.000 0.000 0.354 291 c C 0.187 174.263 174.090 -0.024 0.000 1.622 291 c CA -0.486 55.833 56.329 -0.016 0.000 2.050 291 c CB 1.243 43.782 42.510 0.050 0.000 1.960 291 c HN 0.159 nan 8.230 nan 0.000 0.550 292 K N -0.201 120.183 120.400 -0.027 0.000 2.551 292 K HA 0.620 4.940 4.320 0.000 0.000 0.269 292 K C -1.851 174.679 176.600 -0.118 0.000 0.949 292 K CA -0.233 55.971 56.287 -0.138 0.000 0.849 292 K CB 2.039 34.346 32.500 -0.321 0.000 1.411 292 K HN 1.423 nan 8.250 nan 0.000 0.432 293 A N 2.396 125.126 122.820 -0.151 0.000 2.604 293 A HA 0.354 4.674 4.320 0.000 0.000 0.285 293 A C -0.833 176.718 177.584 -0.056 0.000 1.095 293 A CA -0.633 51.381 52.037 -0.038 0.000 0.842 293 A CB 1.034 20.060 19.000 0.044 0.000 1.385 293 A HN 0.596 nan 8.150 nan 0.000 0.404 294 T N 1.898 116.421 114.554 -0.053 0.000 2.748 294 T HA 0.456 4.806 4.350 0.000 0.000 0.304 294 T C 0.894 175.615 174.700 0.034 0.000 1.041 294 T CA 0.374 62.464 62.100 -0.016 0.000 1.033 294 T CB 0.569 69.456 68.868 0.031 0.000 0.995 294 T HN 0.662 nan 8.240 nan 0.000 0.536 295 T N 0.618 115.187 114.554 0.024 0.000 2.923 295 T HA 0.455 4.805 4.350 0.000 0.000 0.281 295 T C 1.869 176.593 174.700 0.040 0.000 0.995 295 T CA -0.161 61.957 62.100 0.030 0.000 0.985 295 T CB 0.943 69.820 68.868 0.015 0.000 1.114 295 T HN 0.700 nan 8.240 nan 0.000 0.548 296 G N 0.811 109.633 108.800 0.038 0.000 2.805 296 G HA2 -0.295 3.665 3.960 0.000 0.000 0.227 296 G HA3 -0.295 3.665 3.960 0.000 0.000 0.227 296 G C 0.491 175.412 174.900 0.036 0.000 1.143 296 G CA 1.371 46.495 45.100 0.039 0.000 0.759 296 G HN 0.840 nan 8.290 nan 0.000 0.634 297 D N 0.568 120.981 120.400 0.021 0.000 2.581 297 D HA 0.253 4.893 4.640 0.000 0.000 0.238 297 D C 0.403 176.713 176.300 0.017 0.000 1.145 297 D CA 0.706 54.711 54.000 0.008 0.000 0.866 297 D CB 0.314 41.110 40.800 -0.005 0.000 1.151 297 D HN 0.297 nan 8.370 nan 0.000 0.500 298 S N 2.397 118.103 115.700 0.009 0.000 2.498 298 S HA 0.299 4.769 4.470 0.000 0.000 0.324 298 S C 0.830 175.396 174.600 -0.058 0.000 1.071 298 S CA -0.813 57.399 58.200 0.021 0.000 1.113 298 S CB 1.543 64.772 63.200 0.048 0.000 0.976 298 S HN 0.416 nan 8.310 nan 0.000 0.462 299 E N 2.698 122.841 120.200 -0.096 0.000 2.153 299 E HA -0.038 4.312 4.350 0.000 0.000 0.194 299 E C 0.124 176.368 176.600 -0.593 0.000 0.988 299 E CA 1.358 57.559 56.400 -0.332 0.000 0.811 299 E CB -0.420 29.097 29.700 -0.305 0.000 0.746 299 E HN 0.674 nan 8.360 nan 0.000 0.466 300 F N -2.827 117.074 119.950 -0.081 0.000 2.440 300 F HA 0.286 4.813 4.527 0.000 0.000 0.341 300 F C -0.394 175.070 175.800 -0.560 0.000 0.812 300 F CA -0.643 57.154 58.000 -0.337 0.000 1.031 300 F CB 0.588 39.347 39.000 -0.402 0.000 0.993 300 F HN -0.198 nan 8.300 nan 0.000 0.667 301 Y N 0.990 121.422 120.300 0.220 0.000 2.446 301 Y HA 0.377 4.927 4.550 -0.000 0.000 0.345 301 Y C 0.698 176.660 175.900 0.105 0.000 0.984 301 Y CA -1.396 56.788 58.100 0.139 0.000 1.058 301 Y CB 0.972 39.503 38.460 0.118 0.000 1.220 301 Y HN -0.117 nan 8.280 nan 0.000 0.455 302 D N 0.029 120.561 120.400 0.221 0.000 2.097 302 D HA -0.079 4.561 4.640 0.000 0.000 0.195 302 D C 0.131 176.526 176.300 0.159 0.000 0.989 302 D CA 1.557 55.646 54.000 0.149 0.000 0.827 302 D CB -0.065 40.804 40.800 0.115 0.000 0.966 302 D HN 0.413 nan 8.370 nan 0.000 0.456 303 T N -0.840 113.819 114.554 0.175 0.000 2.902 303 T HA 0.259 4.609 4.350 0.000 0.000 0.283 303 T C -0.715 174.093 174.700 0.180 0.000 1.009 303 T CA -0.650 61.545 62.100 0.158 0.000 1.051 303 T CB 1.185 70.123 68.868 0.117 0.000 0.999 303 T HN -0.027 nan 8.240 nan 0.000 0.474 304 Y N 2.741 123.080 120.300 0.064 0.000 2.304 304 Y HA 0.504 5.054 4.550 0.000 0.000 0.328 304 Y C 0.270 176.183 175.900 0.021 0.000 1.123 304 Y CA -0.324 57.803 58.100 0.045 0.000 1.218 304 Y CB 0.468 38.950 38.460 0.037 0.000 1.207 304 Y HN 0.773 nan 8.280 nan 0.000 0.495 305 S N 4.347 119.584 115.700 -0.771 0.000 2.588 305 S HA 0.406 4.876 4.470 0.000 0.000 0.269 305 S C 0.286 174.457 174.600 -0.716 0.000 1.157 305 S CA -0.852 57.004 58.200 -0.574 0.000 0.824 305 S CB 0.613 63.650 63.200 -0.271 0.000 1.126 305 S HN 0.683 nan 8.310 nan 0.000 0.464 306 I N 0.970 121.283 120.570 -0.429 0.000 2.226 306 I HA -0.177 3.993 4.170 0.000 0.000 0.245 306 I C 2.560 178.523 176.117 -0.258 0.000 1.100 306 I CA 1.682 62.798 61.300 -0.306 0.000 1.374 306 I CB -0.711 37.187 38.000 -0.170 0.000 1.057 306 I HN 0.776 nan 8.210 nan 0.000 0.413 307 T N 0.743 115.148 114.554 -0.247 0.000 2.746 307 T HA -0.132 4.218 4.350 0.000 0.000 0.267 307 T C 2.067 176.576 174.700 -0.319 0.000 1.039 307 T CA 1.433 63.390 62.100 -0.237 0.000 1.142 307 T CB -0.279 68.451 68.868 -0.229 0.000 0.866 307 T HN 0.479 nan 8.240 nan 0.000 0.444 308 A N 0.444 123.001 122.820 -0.439 0.000 1.908 308 A HA -0.160 4.160 4.320 0.000 0.000 0.218 308 A C 2.728 180.195 177.584 -0.196 0.000 1.181 308 A CA 1.762 53.450 52.037 -0.582 0.000 0.627 308 A CB -1.420 17.293 19.000 -0.478 0.000 0.818 308 A HN 0.660 nan 8.150 nan 0.000 0.445 309 c N -0.317 118.177 118.600 -0.177 0.000 2.446 309 c HA -0.056 4.514 4.570 0.000 0.000 0.277 309 c C 2.854 176.958 174.090 0.024 0.000 1.275 309 c CA 1.297 57.628 56.329 0.004 0.000 1.727 309 c CB -1.289 41.218 42.510 -0.006 0.000 2.010 309 c HN 0.637 nan 8.230 nan 0.000 0.486 310 R N 0.338 120.810 120.500 -0.047 0.000 2.073 310 R HA -0.032 4.308 4.340 0.000 0.000 0.234 310 R C 2.135 178.435 176.300 -0.000 0.000 1.134 310 R CA 1.886 57.970 56.100 -0.028 0.000 0.952 310 R CB -0.419 29.843 30.300 -0.064 0.000 0.850 310 R HN 0.566 nan 8.270 nan 0.000 0.433 311 I N 0.827 121.387 120.570 -0.017 0.000 2.226 311 I HA -0.268 3.902 4.170 0.000 0.000 0.245 311 I C 2.168 178.338 176.117 0.088 0.000 1.100 311 I CA 1.449 62.763 61.300 0.022 0.000 1.374 311 I CB -0.356 37.655 38.000 0.019 0.000 1.057 311 I HN 0.172 nan 8.210 nan 0.000 0.413 312 D N 0.297 120.815 120.400 0.197 0.000 2.097 312 D HA -0.246 4.394 4.640 0.000 0.000 0.195 312 D C 2.302 178.743 176.300 0.236 0.000 0.989 312 D CA 1.427 55.627 54.000 0.334 0.000 0.827 312 D CB -0.202 40.855 40.800 0.427 0.000 0.966 312 D HN 0.373 nan 8.370 nan 0.000 0.456 313 c N 0.301 119.002 118.600 0.167 0.000 2.440 313 c HA -0.007 4.563 4.570 0.000 0.000 0.278 313 c C 2.447 176.618 174.090 0.135 0.000 1.295 313 c CA 0.989 57.407 56.329 0.149 0.000 1.738 313 c CB -1.220 41.358 42.510 0.114 0.000 1.987 313 c HN 0.360 nan 8.230 nan 0.000 0.492 314 E N -0.144 120.105 120.200 0.081 0.000 2.077 314 E HA -0.167 4.183 4.350 0.000 0.000 0.193 314 E C 2.207 178.857 176.600 0.083 0.000 0.989 314 E CA 1.954 58.390 56.400 0.061 0.000 0.800 314 E CB -0.219 29.489 29.700 0.014 0.000 0.746 314 E HN 0.648 nan 8.360 nan 0.000 0.452 315 T N 0.919 115.495 114.554 0.035 0.000 2.708 315 T HA -0.135 4.215 4.350 0.000 0.000 0.266 315 T C 1.783 176.518 174.700 0.059 0.000 1.037 315 T CA 1.072 63.164 62.100 -0.014 0.000 1.146 315 T CB -0.161 68.631 68.868 -0.126 0.000 0.865 315 T HN 0.133 nan 8.240 nan 0.000 0.435 316 R N -0.246 120.334 120.500 0.133 0.000 2.096 316 R HA -0.081 4.259 4.340 0.000 0.000 0.235 316 R C 2.304 178.666 176.300 0.103 0.000 1.127 316 R CA 1.320 57.497 56.100 0.128 0.000 0.968 316 R CB -0.527 29.867 30.300 0.158 0.000 0.861 316 R HN 0.460 nan 8.270 nan 0.000 0.440 317 Y N 1.254 121.563 120.300 0.016 0.000 2.200 317 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 317 Y C 1.987 177.861 175.900 -0.043 0.000 1.137 317 Y CA 1.341 59.431 58.100 -0.017 0.000 1.163 317 Y CB -0.099 38.354 38.460 -0.011 0.000 0.988 317 Y HN -0.100 nan 8.280 nan 0.000 0.518 318 L N -1.163 120.123 121.223 0.105 0.000 2.093 318 L HA -0.172 4.168 4.340 0.000 0.000 0.208 318 L C 2.382 179.206 176.870 -0.078 0.000 1.085 318 L CA 1.077 55.916 54.840 -0.001 0.000 0.755 318 L CB -0.753 41.308 42.059 0.003 0.000 0.904 318 L HN 0.091 nan 8.230 nan 0.000 0.435 319 V N -0.526 119.354 119.914 -0.056 0.000 2.343 319 V HA -0.310 3.810 4.120 0.000 0.000 0.247 319 V C 2.494 178.537 176.094 -0.085 0.000 1.051 319 V CA 1.989 64.252 62.300 -0.062 0.000 1.036 319 V CB -0.468 31.337 31.823 -0.030 0.000 0.654 319 V HN 0.555 nan 8.190 nan 0.000 0.451 320 E N 0.011 120.144 120.200 -0.113 0.000 2.107 320 E HA -0.186 4.164 4.350 0.000 0.000 0.191 320 E C 1.952 178.433 176.600 -0.199 0.000 0.982 320 E CA 1.260 57.574 56.400 -0.143 0.000 0.809 320 E CB -0.008 29.598 29.700 -0.157 0.000 0.756 320 E HN 0.625 nan 8.360 nan 0.000 0.459 321 N N -0.823 117.704 118.700 -0.287 0.000 2.409 321 N HA -0.000 4.740 4.740 0.000 0.000 0.174 321 N C 0.996 176.403 175.510 -0.173 0.000 1.037 321 N CA 0.724 53.599 53.050 -0.292 0.000 0.898 321 N CB 0.501 38.693 38.487 -0.492 0.000 1.010 321 N HN 0.235 nan 8.380 nan 0.000 0.445 322 c N 0.270 118.789 118.600 -0.134 0.000 3.392 322 c HA 0.296 4.866 4.570 0.000 0.000 0.301 322 c C 0.583 174.634 174.090 -0.066 0.000 1.354 322 c CA -0.602 55.676 56.329 -0.086 0.000 1.732 322 c CB -0.566 41.898 42.510 -0.076 0.000 2.269 322 c HN 0.389 nan 8.230 nan 0.000 0.673 323 N N 0.704 119.360 118.700 -0.073 0.000 2.714 323 N HA -0.177 4.563 4.740 0.000 0.000 0.250 323 N C -0.246 175.234 175.510 -0.049 0.000 1.117 323 N CA 1.496 54.513 53.050 -0.056 0.000 0.719 323 N CB -1.837 36.624 38.487 -0.043 0.000 1.081 323 N HN 0.831 nan 8.380 nan 0.000 0.557 324 c N -2.298 116.267 118.600 -0.059 0.000 3.306 324 c HA 0.802 5.372 4.570 0.000 0.000 0.335 324 c C -0.398 173.644 174.090 -0.080 0.000 1.382 324 c CA -1.370 54.925 56.329 -0.058 0.000 1.254 324 c CB 1.807 44.306 42.510 -0.019 0.000 1.555 324 c HN 0.462 nan 8.230 nan 0.000 0.463 325 R N 1.327 121.774 120.500 -0.088 0.000 2.803 325 R HA 0.828 5.168 4.340 0.000 0.000 0.276 325 R C -0.633 175.654 176.300 -0.023 0.000 0.978 325 R CA -0.799 55.238 56.100 -0.105 0.000 0.939 325 R CB 1.209 31.411 30.300 -0.163 0.000 1.179 325 R HN 0.802 nan 8.270 nan 0.000 0.472 326 M N 1.759 121.297 119.600 -0.102 0.000 2.228 326 M HA 0.040 4.520 4.480 0.000 0.000 0.326 326 M C 1.674 178.073 176.300 0.164 0.000 1.122 326 M CA -0.427 54.867 55.300 -0.011 0.000 1.161 326 M CB 1.579 34.124 32.600 -0.093 0.000 1.437 326 M HN 0.733 nan 8.290 nan 0.000 0.465 327 V N -0.651 119.442 119.914 0.299 0.000 2.568 327 V HA -0.256 3.864 4.120 0.000 0.000 0.253 327 V C 1.912 178.033 176.094 0.046 0.000 1.072 327 V CA 2.061 64.383 62.300 0.036 0.000 1.084 327 V CB -1.448 30.267 31.823 -0.181 0.000 0.676 327 V HN 0.997 nan 8.190 nan 0.000 0.469 328 H N -0.780 118.299 119.070 0.015 0.000 2.539 328 H HA 0.373 4.929 4.556 -0.000 0.000 0.267 328 H C 0.773 176.117 175.328 0.027 0.000 0.982 328 H CA -0.238 55.825 56.048 0.026 0.000 1.146 328 H CB -0.400 29.351 29.762 -0.018 0.000 1.382 328 H HN 0.449 nan 8.280 nan 0.000 0.577 329 M N 2.666 122.070 119.600 -0.328 0.000 2.314 329 M HA 0.319 4.799 4.480 0.000 0.000 0.342 329 M C -2.153 174.002 176.300 -0.241 0.000 1.171 329 M CA -1.801 53.306 55.300 -0.320 0.000 1.098 329 M CB 1.561 33.935 32.600 -0.377 0.000 1.559 329 M HN 0.014 nan 8.290 nan 0.000 0.459 330 P HA 0.599 nan 4.420 nan 0.000 0.279 330 P C -0.063 176.882 177.300 -0.593 0.000 1.276 330 P CA 0.054 62.836 63.100 -0.530 0.000 0.801 330 P CB 1.082 32.275 31.700 -0.846 0.000 1.127 331 G N 0.801 109.431 108.800 -0.283 0.000 2.466 331 G HA2 -0.067 3.893 3.960 0.000 0.000 0.316 331 G HA3 -0.067 3.893 3.960 0.000 0.000 0.316 331 G C -0.632 174.239 174.900 -0.049 0.000 1.270 331 G CA 0.232 45.355 45.100 0.040 0.000 0.982 331 G HN 0.632 nan 8.290 nan 0.000 0.506 332 D N -0.571 119.804 120.400 -0.042 0.000 2.527 332 D HA 0.577 5.217 4.640 0.000 0.000 0.224 332 D C 1.157 177.363 176.300 -0.158 0.000 1.217 332 D CA 1.028 54.964 54.000 -0.107 0.000 0.819 332 D CB 0.180 40.950 40.800 -0.049 0.000 1.061 332 D HN 1.187 nan 8.370 nan 0.000 0.515 333 A N 1.823 124.546 122.820 -0.161 0.000 2.448 333 A HA 0.442 4.762 4.320 0.000 0.000 0.239 333 A C -1.978 175.449 177.584 -0.262 0.000 1.080 333 A CA -0.803 51.138 52.037 -0.160 0.000 0.779 333 A CB -0.213 18.712 19.000 -0.125 0.000 1.026 333 A HN 0.133 nan 8.150 nan 0.000 0.499 334 P HA 0.125 nan 4.420 nan 0.000 0.271 334 P C -1.004 176.186 177.300 -0.184 0.000 1.218 334 P CA 0.193 63.186 63.100 -0.178 0.000 0.780 334 P CB 0.248 31.910 31.700 -0.063 0.000 0.901 335 Y N 0.166 120.464 120.300 -0.004 0.000 2.397 335 Y HA 0.053 4.603 4.550 -0.000 0.000 0.335 335 Y C 1.247 177.188 175.900 0.069 0.000 1.213 335 Y CA -0.009 58.106 58.100 0.024 0.000 1.391 335 Y CB 0.053 38.532 38.460 0.033 0.000 1.293 335 Y HN 0.358 nan 8.280 nan 0.000 0.557 336 c N 2.569 121.340 118.600 0.285 0.000 2.644 336 c HA 0.306 4.876 4.570 0.000 0.000 0.417 336 c C 0.869 175.193 174.090 0.390 0.000 1.304 336 c CA -0.869 55.602 56.329 0.236 0.000 2.035 336 c CB -0.786 41.752 42.510 0.046 0.000 2.673 336 c HN 0.895 nan 8.230 nan 0.000 0.602 337 T N 1.051 115.782 114.554 0.295 0.000 2.816 337 T HA 0.226 4.576 4.350 0.000 0.000 0.282 337 T C -1.906 173.009 174.700 0.358 0.000 0.993 337 T CA -1.150 61.127 62.100 0.294 0.000 0.994 337 T CB 0.464 69.456 68.868 0.207 0.000 1.025 337 T HN 0.396 nan 8.240 nan 0.000 0.529 338 P HA -0.066 nan 4.420 nan 0.000 0.216 338 P C 1.472 178.879 177.300 0.179 0.000 1.150 338 P CA 0.991 64.201 63.100 0.183 0.000 0.837 338 P CB 0.088 31.814 31.700 0.044 0.000 0.786 339 E N -0.141 120.140 120.200 0.135 0.000 2.051 339 E HA -0.234 4.116 4.350 0.000 0.000 0.192 339 E C 1.980 178.651 176.600 0.119 0.000 0.991 339 E CA 1.102 57.557 56.400 0.092 0.000 0.799 339 E CB -0.247 29.490 29.700 0.062 0.000 0.748 339 E HN 0.264 nan 8.360 nan 0.000 0.449 340 Q N -0.857 119.032 119.800 0.147 0.000 2.167 340 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 340 Q C 1.834 177.909 176.000 0.125 0.000 0.970 340 Q CA 1.296 57.165 55.803 0.110 0.000 0.855 340 Q CB -0.126 28.667 28.738 0.092 0.000 0.911 340 Q HN 0.389 nan 8.270 nan 0.000 0.438 341 Y N 1.111 121.465 120.300 0.091 0.000 2.114 341 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 341 Y C 2.456 178.404 175.900 0.081 0.000 1.143 341 Y CA 1.693 59.857 58.100 0.107 0.000 1.135 341 Y CB 0.021 38.568 38.460 0.145 0.000 0.980 341 Y HN -0.041 nan 8.280 nan 0.000 0.499 342 K N 0.225 120.767 120.400 0.238 0.000 2.057 342 K HA -0.184 4.136 4.320 0.000 0.000 0.206 342 K C 1.661 178.311 176.600 0.084 0.000 1.050 342 K CA 1.910 58.280 56.287 0.138 0.000 0.935 342 K CB -0.057 32.498 32.500 0.091 0.000 0.715 342 K HN 0.399 nan 8.250 nan 0.000 0.439 343 E N -1.058 119.182 120.200 0.067 0.000 2.250 343 E HA -0.077 4.273 4.350 0.000 0.000 0.192 343 E C 1.697 178.311 176.600 0.023 0.000 0.986 343 E CA 0.604 57.025 56.400 0.036 0.000 0.849 343 E CB 0.416 30.130 29.700 0.024 0.000 0.797 343 E HN 0.324 nan 8.360 nan 0.000 0.482 344 c N -0.908 117.704 118.600 0.021 0.000 3.003 344 c HA 0.431 5.001 4.570 0.000 0.000 0.499 344 c C 2.608 176.692 174.090 -0.009 0.000 1.327 344 c CA 0.689 57.016 56.329 -0.003 0.000 2.544 344 c CB -0.336 42.160 42.510 -0.023 0.000 3.143 344 c HN 0.406 nan 8.230 nan 0.000 0.510 345 A N 0.945 123.735 122.820 -0.051 0.000 1.851 345 A HA -0.171 4.149 4.320 0.000 0.000 0.216 345 A C 1.730 179.283 177.584 -0.052 0.000 1.195 345 A CA 2.552 54.519 52.037 -0.117 0.000 0.622 345 A CB -0.910 17.872 19.000 -0.363 0.000 0.831 345 A HN 0.668 nan 8.150 nan 0.000 0.444 346 D N -0.590 119.810 120.400 -0.001 0.000 2.092 346 D HA -0.107 4.533 4.640 0.000 0.000 0.193 346 D C -0.364 175.978 176.300 0.070 0.000 0.994 346 D CA 1.934 55.977 54.000 0.072 0.000 0.828 346 D CB -1.384 39.502 40.800 0.143 0.000 0.963 346 D HN 0.365 nan 8.370 nan 0.000 0.450 347 P HA -0.087 nan 4.420 nan 0.000 0.218 347 P C 1.171 178.542 177.300 0.118 0.000 1.149 347 P CA 1.525 64.673 63.100 0.080 0.000 0.817 347 P CB 0.100 31.835 31.700 0.057 0.000 0.785 348 A N -0.010 122.878 122.820 0.114 0.000 1.873 348 A HA -0.135 4.185 4.320 0.000 0.000 0.215 348 A C 2.226 179.928 177.584 0.197 0.000 1.186 348 A CA 1.363 53.524 52.037 0.206 0.000 0.616 348 A CB -1.589 17.531 19.000 0.201 0.000 0.823 348 A HN 0.162 nan 8.150 nan 0.000 0.442 349 L N 0.036 121.324 121.223 0.108 0.000 2.093 349 L HA -0.106 4.234 4.340 0.000 0.000 0.208 349 L C 1.519 178.406 176.870 0.029 0.000 1.085 349 L CA 2.250 57.124 54.840 0.056 0.000 0.755 349 L CB -0.699 41.391 42.059 0.052 0.000 0.904 349 L HN 0.306 nan 8.230 nan 0.000 0.435 350 D N -0.929 119.505 120.400 0.056 0.000 2.149 350 D HA -0.253 4.387 4.640 0.000 0.000 0.198 350 D C 1.998 178.322 176.300 0.040 0.000 0.990 350 D CA 1.445 55.468 54.000 0.038 0.000 0.839 350 D CB -0.306 40.529 40.800 0.058 0.000 0.948 350 D HN 0.407 nan 8.370 nan 0.000 0.460 351 F N 1.405 121.337 119.950 -0.031 0.000 2.095 351 F HA -0.153 4.374 4.527 0.000 0.000 0.298 351 F C 2.057 177.806 175.800 -0.085 0.000 1.104 351 F CA 1.236 59.211 58.000 -0.042 0.000 1.232 351 F CB -0.490 38.489 39.000 -0.035 0.000 0.987 351 F HN -0.102 nan 8.300 nan 0.000 0.475 352 L N 0.235 121.239 121.223 -0.365 0.000 2.017 352 L HA -0.180 4.160 4.340 0.000 0.000 0.208 352 L C 2.497 179.171 176.870 -0.326 0.000 1.073 352 L CA 1.608 56.166 54.840 -0.470 0.000 0.745 352 L CB -1.001 40.873 42.059 -0.308 0.000 0.894 352 L HN 0.293 nan 8.230 nan 0.000 0.432 353 V N -3.982 115.814 119.914 -0.196 0.000 3.306 353 V HA -0.017 4.103 4.120 0.000 0.000 0.264 353 V C 1.547 177.560 176.094 -0.134 0.000 1.149 353 V CA 0.977 63.192 62.300 -0.141 0.000 1.143 353 V CB -0.161 31.607 31.823 -0.092 0.000 0.767 353 V HN 0.460 nan 8.190 nan 0.000 0.476 354 E N 0.420 120.524 120.200 -0.159 0.000 2.280 354 E HA 0.161 4.511 4.350 0.000 0.000 0.197 354 E C 1.863 178.376 176.600 -0.144 0.000 0.913 354 E CA 0.267 56.599 56.400 -0.114 0.000 0.995 354 E CB 0.188 29.856 29.700 -0.054 0.000 0.991 354 E HN 0.462 nan 8.360 nan 0.000 0.484 355 K N 0.966 121.230 120.400 -0.227 0.000 2.244 355 K HA 0.036 4.356 4.320 0.000 0.000 0.200 355 K C 0.348 176.734 176.600 -0.357 0.000 1.052 355 K CA 0.107 56.270 56.287 -0.206 0.000 0.980 355 K CB 0.094 32.593 32.500 -0.002 0.000 0.838 355 K HN -0.027 nan 8.250 nan 0.000 0.481 356 D N 1.354 121.258 120.400 -0.826 0.000 2.583 356 D HA -0.091 4.549 4.640 0.000 0.000 0.232 356 D C -0.081 176.071 176.300 -0.247 0.000 1.128 356 D CA 0.950 54.556 54.000 -0.658 0.000 0.859 356 D CB 0.341 40.675 40.800 -0.777 0.000 1.169 356 D HN 0.117 nan 8.370 nan 0.000 0.481 357 N N 1.668 120.302 118.700 -0.109 0.000 2.118 357 N HA 0.083 4.823 4.740 0.000 0.000 0.226 357 N C 0.189 175.659 175.510 -0.067 0.000 1.305 357 N CA -0.283 52.723 53.050 -0.073 0.000 0.890 357 N CB 0.894 39.356 38.487 -0.042 0.000 1.118 357 N HN 0.355 nan 8.380 nan 0.000 0.511 358 E N -0.814 119.339 120.200 -0.079 0.000 2.550 358 E HA 0.095 4.445 4.350 0.000 0.000 0.206 358 E C 0.538 177.048 176.600 -0.150 0.000 0.845 358 E CA 0.168 56.483 56.400 -0.142 0.000 1.461 358 E CB 0.195 29.754 29.700 -0.236 0.000 1.452 358 E HN 0.221 nan 8.360 nan 0.000 0.780 359 Y N 0.892 121.209 120.300 0.028 0.000 2.163 359 Y HA -0.080 4.470 4.550 0.000 0.000 0.288 359 Y C 1.551 177.457 175.900 0.011 0.000 1.136 359 Y CA 0.885 59.017 58.100 0.053 0.000 1.147 359 Y CB 0.248 38.754 38.460 0.076 0.000 0.987 359 Y HN -0.028 nan 8.280 nan 0.000 0.509 360 c N 1.314 119.974 118.600 0.099 0.000 3.003 360 c HA 0.580 5.150 4.570 0.000 0.000 0.241 360 c C -0.415 173.676 174.090 0.002 0.000 1.224 360 c CA -1.222 55.132 56.329 0.042 0.000 1.560 360 c CB -0.929 41.578 42.510 -0.005 0.000 1.768 360 c HN -0.089 nan 8.230 nan 0.000 0.440 361 V N 1.707 121.627 119.914 0.011 0.000 2.384 361 V HA 0.397 4.517 4.120 0.000 0.000 0.287 361 V C 0.265 176.370 176.094 0.018 0.000 1.020 361 V CA -0.312 61.985 62.300 -0.005 0.000 0.850 361 V CB 1.145 32.957 31.823 -0.018 0.000 0.987 361 V HN 0.799 nan 8.190 nan 0.000 0.436 362 c N 3.832 122.443 118.600 0.018 0.000 2.364 362 c HA 0.508 5.078 4.570 0.000 0.000 0.356 362 c C 0.577 174.703 174.090 0.059 0.000 1.201 362 c CA -0.818 55.547 56.329 0.060 0.000 2.227 362 c CB 0.616 43.154 42.510 0.047 0.000 2.387 362 c HN 0.857 nan 8.230 nan 0.000 0.546 363 E N 1.377 121.648 120.200 0.119 0.000 2.313 363 E HA 0.247 4.597 4.350 0.000 0.000 0.272 363 E C -0.350 176.319 176.600 0.114 0.000 1.038 363 E CA -0.540 55.902 56.400 0.071 0.000 0.863 363 E CB 0.548 30.263 29.700 0.025 0.000 1.060 363 E HN 0.481 nan 8.360 nan 0.000 0.402 364 M N 2.817 122.414 119.600 -0.004 0.000 2.260 364 M HA 0.097 4.577 4.480 0.000 0.000 0.348 364 M C -2.176 174.149 176.300 0.041 0.000 1.342 364 M CA -1.464 53.784 55.300 -0.086 0.000 1.040 364 M CB -0.596 31.829 32.600 -0.290 0.000 1.810 364 M HN 0.194 nan 8.290 nan 0.000 0.453 365 P HA 0.206 nan 4.420 nan 0.000 0.276 365 P C 0.106 177.496 177.300 0.150 0.000 1.261 365 P CA -0.418 62.845 63.100 0.272 0.000 0.800 365 P CB 0.707 32.516 31.700 0.183 0.000 1.066 366 c N -1.215 117.507 118.600 0.203 0.000 2.673 366 c HA 0.206 4.776 4.570 0.000 0.000 0.264 366 c C 0.803 175.053 174.090 0.268 0.000 1.304 366 c CA 0.416 56.886 56.329 0.235 0.000 1.727 366 c CB -1.451 41.142 42.510 0.138 0.000 1.932 366 c HN 0.529 nan 8.230 nan 0.000 0.563 367 N N 0.591 119.424 118.700 0.222 0.000 2.480 367 N HA 0.495 5.235 4.740 0.000 0.000 0.289 367 N C -1.688 173.911 175.510 0.150 0.000 1.073 367 N CA 0.172 53.319 53.050 0.161 0.000 0.885 367 N CB 1.652 40.204 38.487 0.108 0.000 1.421 367 N HN -0.025 nan 8.380 nan 0.000 0.503 368 V N 1.982 121.985 119.914 0.149 0.000 2.709 368 V HA 0.547 4.667 4.120 0.000 0.000 0.308 368 V C -0.280 175.834 176.094 0.033 0.000 1.062 368 V CA -0.608 61.755 62.300 0.105 0.000 0.901 368 V CB 2.126 34.050 31.823 0.168 0.000 1.003 368 V HN 0.627 nan 8.190 nan 0.000 0.425 369 T N 4.876 119.427 114.554 -0.006 0.000 2.791 369 T HA 0.508 4.858 4.350 0.000 0.000 0.288 369 T C -0.321 174.260 174.700 -0.199 0.000 0.999 369 T CA -0.422 61.610 62.100 -0.114 0.000 0.952 369 T CB 0.948 69.760 68.868 -0.094 0.000 0.938 369 T HN 0.668 nan 8.240 nan 0.000 0.444 370 R N 2.494 122.833 120.500 -0.267 0.000 2.664 370 R HA 0.514 4.854 4.340 0.000 0.000 0.286 370 R C -1.519 174.540 176.300 -0.401 0.000 0.967 370 R CA -0.706 55.268 56.100 -0.210 0.000 0.933 370 R CB 0.953 31.204 30.300 -0.081 0.000 1.146 370 R HN 0.546 nan 8.270 nan 0.000 0.468 371 Y N 1.392 121.717 120.300 0.041 0.000 2.388 371 Y HA 0.351 4.901 4.550 0.000 0.000 0.328 371 Y C 0.760 176.637 175.900 -0.039 0.000 0.963 371 Y CA -0.556 57.555 58.100 0.018 0.000 1.240 371 Y CB 2.054 40.512 38.460 -0.003 0.000 1.118 371 Y HN 0.798 nan 8.280 nan 0.000 0.484 372 G N 3.427 112.261 108.800 0.056 0.000 2.442 372 G HA2 0.500 4.460 3.960 0.000 0.000 0.249 372 G HA3 0.500 4.460 3.960 0.000 0.000 0.249 372 G C -0.683 174.177 174.900 -0.067 0.000 1.263 372 G CA -0.609 44.486 45.100 -0.009 0.000 0.846 372 G HN 0.546 nan 8.290 nan 0.000 0.555 373 K N 1.487 121.814 120.400 -0.122 0.000 2.464 373 K HA 0.355 4.675 4.320 0.000 0.000 0.253 373 K C -1.039 175.439 176.600 -0.203 0.000 0.933 373 K CA -0.641 55.514 56.287 -0.221 0.000 0.801 373 K CB 3.019 35.319 32.500 -0.333 0.000 1.271 373 K HN 0.541 nan 8.250 nan 0.000 0.430 374 E N 2.877 122.949 120.200 -0.213 0.000 2.185 374 E HA 0.284 4.634 4.350 0.000 0.000 0.261 374 E C -1.143 175.362 176.600 -0.158 0.000 0.879 374 E CA -0.801 55.508 56.400 -0.152 0.000 0.756 374 E CB 1.476 31.116 29.700 -0.100 0.000 1.152 374 E HN 0.149 nan 8.360 nan 0.000 0.416 375 L N 2.198 123.335 121.223 -0.143 0.000 2.334 375 L HA 0.511 4.851 4.340 0.000 0.000 0.275 375 L C 0.068 176.928 176.870 -0.018 0.000 1.036 375 L CA -0.122 54.658 54.840 -0.101 0.000 0.807 375 L CB 1.660 43.624 42.059 -0.158 0.000 1.231 375 L HN 0.610 nan 8.230 nan 0.000 0.438 376 S N 1.927 117.669 115.700 0.070 0.000 2.625 376 S HA 0.945 5.415 4.470 0.000 0.000 0.271 376 S C -0.907 173.806 174.600 0.187 0.000 1.161 376 S CA -0.979 57.286 58.200 0.108 0.000 0.820 376 S CB 1.972 65.249 63.200 0.129 0.000 1.137 376 S HN 0.612 nan 8.310 nan 0.000 0.470 377 M N 0.183 119.878 119.600 0.158 0.000 2.578 377 M HA 0.822 5.302 4.480 0.000 0.000 0.276 377 M C -1.421 175.029 176.300 0.250 0.000 1.245 377 M CA -1.061 54.340 55.300 0.169 0.000 0.871 377 M CB 1.670 34.230 32.600 -0.067 0.000 1.722 377 M HN 0.992 nan 8.290 nan 0.000 0.473 378 V N -1.471 118.634 119.914 0.318 0.000 3.102 378 V HA 0.702 4.822 4.120 0.000 0.000 0.312 378 V C -0.841 175.451 176.094 0.330 0.000 1.135 378 V CA -0.898 61.585 62.300 0.304 0.000 1.022 378 V CB 1.949 33.937 31.823 0.275 0.000 1.056 378 V HN 1.068 nan 8.190 nan 0.000 0.436 379 K N 1.289 121.800 120.400 0.184 0.000 2.174 379 K HA 0.699 5.019 4.320 0.000 0.000 0.275 379 K C -1.208 175.351 176.600 -0.068 0.000 1.015 379 K CA -0.579 55.686 56.287 -0.038 0.000 0.933 379 K CB 1.319 33.764 32.500 -0.092 0.000 1.025 379 K HN 0.851 nan 8.250 nan 0.000 0.463 380 I N 5.873 126.344 120.570 -0.165 0.000 2.569 380 I HA 0.453 4.623 4.170 0.000 0.000 0.290 380 I C -2.558 173.479 176.117 -0.133 0.000 1.088 380 I CA -2.457 58.785 61.300 -0.097 0.000 1.047 380 I CB 2.461 40.427 38.000 -0.058 0.000 1.237 380 I HN 0.672 nan 8.210 nan 0.000 0.421 381 P HA 0.326 nan 4.420 nan 0.000 0.283 381 P C -0.950 176.336 177.300 -0.024 0.000 1.278 381 P CA -0.394 62.694 63.100 -0.020 0.000 0.834 381 P CB 1.573 33.284 31.700 0.018 0.000 1.150 382 S N -0.184 115.516 115.700 0.000 0.000 2.645 382 S HA 0.236 4.706 4.470 0.000 0.000 0.266 382 S C 1.249 175.852 174.600 0.005 0.000 1.258 382 S CA -0.515 57.685 58.200 -0.000 0.000 0.990 382 S CB 0.688 63.893 63.200 0.009 0.000 0.967 382 S HN 0.350 nan 8.310 nan 0.000 0.556 383 K N 0.581 120.982 120.400 0.002 0.000 2.147 383 K HA -0.076 4.244 4.320 0.000 0.000 0.205 383 K C 2.156 178.765 176.600 0.014 0.000 1.049 383 K CA 1.299 57.589 56.287 0.005 0.000 0.936 383 K CB -0.585 31.916 32.500 0.002 0.000 0.722 383 K HN 0.759 nan 8.250 nan 0.000 0.446 384 A N 0.707 123.535 122.820 0.013 0.000 2.168 384 A HA -0.074 4.246 4.320 0.000 0.000 0.215 384 A C 1.885 179.486 177.584 0.027 0.000 1.152 384 A CA 1.576 53.621 52.037 0.014 0.000 0.716 384 A CB -0.132 18.869 19.000 0.002 0.000 0.794 384 A HN 0.345 nan 8.150 nan 0.000 0.465 385 S N -2.001 113.725 115.700 0.043 0.000 2.559 385 S HA 0.459 4.929 4.470 0.000 0.000 0.226 385 S C 1.818 176.494 174.600 0.126 0.000 1.030 385 S CA 0.753 59.006 58.200 0.088 0.000 0.956 385 S CB -0.076 63.170 63.200 0.078 0.000 0.900 385 S HN 0.663 nan 8.310 nan 0.000 0.510 386 A N 2.689 125.555 122.820 0.077 0.000 1.892 386 A HA -0.126 4.194 4.320 0.000 0.000 0.218 386 A C 2.138 179.767 177.584 0.074 0.000 1.188 386 A CA 1.991 54.068 52.037 0.067 0.000 0.631 386 A CB -0.693 18.329 19.000 0.037 0.000 0.822 386 A HN 0.454 nan 8.150 nan 0.000 0.447 387 K N -1.450 118.994 120.400 0.073 0.000 2.057 387 K HA -0.106 4.214 4.320 0.000 0.000 0.207 387 K C 1.816 178.458 176.600 0.070 0.000 1.049 387 K CA 1.549 57.872 56.287 0.060 0.000 0.931 387 K CB -0.635 31.898 32.500 0.055 0.000 0.714 387 K HN 0.649 nan 8.250 nan 0.000 0.440 388 Y N 0.884 121.182 120.300 -0.003 0.000 2.181 388 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 388 Y C 1.547 177.435 175.900 -0.020 0.000 1.146 388 Y CA 1.478 59.568 58.100 -0.017 0.000 1.164 388 Y CB -0.148 38.304 38.460 -0.013 0.000 0.982 388 Y HN -0.066 nan 8.280 nan 0.000 0.515 389 L N -0.412 120.798 121.223 -0.021 0.000 2.093 389 L HA -0.143 4.197 4.340 0.000 0.000 0.208 389 L C 2.795 179.655 176.870 -0.017 0.000 1.085 389 L CA 0.967 55.788 54.840 -0.032 0.000 0.755 389 L CB -0.951 41.211 42.059 0.171 0.000 0.904 389 L HN 0.330 nan 8.230 nan 0.000 0.435 390 A N 0.218 123.038 122.820 0.000 0.000 1.883 390 A HA -0.225 4.095 4.320 0.000 0.000 0.217 390 A C 2.356 179.896 177.584 -0.074 0.000 1.186 390 A CA 1.707 53.745 52.037 0.002 0.000 0.624 390 A CB -0.349 18.657 19.000 0.011 0.000 0.822 390 A HN 0.284 nan 8.150 nan 0.000 0.444 391 K N -0.535 119.785 120.400 -0.132 0.000 2.057 391 K HA -0.145 4.175 4.320 0.000 0.000 0.206 391 K C 2.232 178.669 176.600 -0.272 0.000 1.050 391 K CA 1.497 57.684 56.287 -0.167 0.000 0.935 391 K CB -0.189 32.222 32.500 -0.148 0.000 0.715 391 K HN 0.510 nan 8.250 nan 0.000 0.439 392 K N 0.297 120.412 120.400 -0.474 0.000 2.103 392 K HA -0.173 4.147 4.320 0.000 0.000 0.207 392 K C 1.045 177.220 176.600 -0.708 0.000 1.048 392 K CA 1.566 57.435 56.287 -0.696 0.000 0.930 392 K CB 0.019 31.867 32.500 -1.085 0.000 0.716 392 K HN 0.203 nan 8.250 nan 0.000 0.444 393 Y N -0.217 119.990 120.300 -0.155 0.000 2.507 393 Y HA 0.156 4.706 4.550 0.000 0.000 0.254 393 Y C 0.076 175.896 175.900 -0.134 0.000 1.171 393 Y CA -0.423 57.606 58.100 -0.119 0.000 1.238 393 Y CB 0.440 38.845 38.460 -0.093 0.000 1.148 393 Y HN 0.163 nan 8.280 nan 0.000 0.525 394 N N 1.322 119.987 118.700 -0.059 0.000 2.727 394 N HA -0.225 4.515 4.740 0.000 0.000 0.251 394 N C -1.119 174.324 175.510 -0.113 0.000 1.040 394 N CA 0.578 53.581 53.050 -0.078 0.000 0.712 394 N CB -0.795 37.651 38.487 -0.069 0.000 0.912 394 N HN 0.297 nan 8.380 nan 0.000 0.545 395 K N -0.623 119.713 120.400 -0.108 0.000 2.433 395 K HA 0.623 4.943 4.320 0.000 0.000 0.252 395 K C -0.313 176.251 176.600 -0.060 0.000 1.015 395 K CA -0.320 55.854 56.287 -0.188 0.000 0.860 395 K CB 1.300 33.606 32.500 -0.323 0.000 1.359 395 K HN 0.251 nan 8.250 nan 0.000 0.452 396 S N -0.311 115.379 115.700 -0.017 0.000 2.603 396 S HA 0.156 4.626 4.470 0.000 0.000 0.268 396 S C 0.664 175.313 174.600 0.082 0.000 1.317 396 S CA -0.261 57.962 58.200 0.038 0.000 1.012 396 S CB 1.012 64.245 63.200 0.055 0.000 0.926 396 S HN 0.613 nan 8.310 nan 0.000 0.539 397 E N 0.441 120.674 120.200 0.054 0.000 2.110 397 E HA -0.239 4.111 4.350 0.000 0.000 0.193 397 E C 2.112 178.745 176.600 0.055 0.000 0.988 397 E CA 1.377 57.809 56.400 0.052 0.000 0.804 397 E CB -0.165 29.553 29.700 0.030 0.000 0.745 397 E HN 0.847 nan 8.360 nan 0.000 0.458 398 Q N -0.044 119.787 119.800 0.052 0.000 2.124 398 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 398 Q C 2.001 178.023 176.000 0.037 0.000 0.977 398 Q CA 1.390 57.210 55.803 0.028 0.000 0.850 398 Q CB -0.167 28.585 28.738 0.024 0.000 0.901 398 Q HN 0.354 nan 8.270 nan 0.000 0.429 399 Y N 0.833 121.113 120.300 -0.033 0.000 2.145 399 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 399 Y C 1.925 177.795 175.900 -0.050 0.000 1.145 399 Y CA 1.531 59.606 58.100 -0.041 0.000 1.148 399 Y CB -0.207 38.237 38.460 -0.026 0.000 0.981 399 Y HN 0.148 nan 8.280 nan 0.000 0.507 400 I N 0.301 121.011 120.570 0.234 0.000 2.151 400 I HA -0.293 3.877 4.170 0.000 0.000 0.243 400 I C 2.635 178.731 176.117 -0.036 0.000 1.080 400 I CA 1.858 63.233 61.300 0.126 0.000 1.339 400 I CB -2.004 36.062 38.000 0.112 0.000 1.039 400 I HN 0.424 nan 8.210 nan 0.000 0.409 401 G N 0.093 108.859 108.800 -0.056 0.000 2.498 401 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 401 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 401 G C 1.445 176.242 174.900 -0.172 0.000 1.119 401 G CA 0.343 45.373 45.100 -0.117 0.000 0.766 401 G HN 0.517 nan 8.290 nan 0.000 0.552 402 E N -0.492 119.580 120.200 -0.213 0.000 2.489 402 E HA 0.125 4.475 4.350 0.000 0.000 0.204 402 E C 1.159 177.557 176.600 -0.338 0.000 1.006 402 E CA -0.186 56.058 56.400 -0.259 0.000 0.936 402 E CB 0.350 29.888 29.700 -0.270 0.000 1.002 402 E HN 0.316 nan 8.360 nan 0.000 0.488 403 N N -0.012 118.465 118.700 -0.372 0.000 2.266 403 N HA 0.084 4.824 4.740 0.000 0.000 0.217 403 N C 0.065 175.455 175.510 -0.201 0.000 1.211 403 N CA 0.064 52.894 53.050 -0.366 0.000 0.881 403 N CB 1.521 39.610 38.487 -0.663 0.000 1.153 403 N HN 0.009 nan 8.380 nan 0.000 0.489 404 I N 3.042 123.522 120.570 -0.151 0.000 2.472 404 I HA 0.276 4.446 4.170 0.000 0.000 0.290 404 I C 0.043 176.094 176.117 -0.110 0.000 1.016 404 I CA -0.528 60.701 61.300 -0.118 0.000 1.348 404 I CB 0.521 38.473 38.000 -0.080 0.000 1.417 404 I HN -0.021 nan 8.210 nan 0.000 0.521 405 L N 5.215 126.372 121.223 -0.111 0.000 2.466 405 L HA 0.808 5.148 4.340 0.000 0.000 0.258 405 L C -1.060 175.747 176.870 -0.105 0.000 0.973 405 L CA -0.707 54.080 54.840 -0.087 0.000 0.826 405 L CB 1.766 43.778 42.059 -0.077 0.000 1.372 405 L HN 0.149 nan 8.230 nan 0.000 0.409 406 V N 2.875 122.734 119.914 -0.092 0.000 2.604 406 V HA 0.719 4.839 4.120 0.000 0.000 0.305 406 V C -0.920 175.095 176.094 -0.132 0.000 1.043 406 V CA -0.432 61.802 62.300 -0.110 0.000 0.888 406 V CB 1.836 33.597 31.823 -0.103 0.000 0.995 406 V HN 0.810 nan 8.190 nan 0.000 0.429 407 L N 4.047 125.200 121.223 -0.117 0.000 2.381 407 L HA 0.707 5.047 4.340 0.000 0.000 0.274 407 L C -1.121 175.732 176.870 -0.027 0.000 0.988 407 L CA 0.097 54.888 54.840 -0.082 0.000 0.824 407 L CB 1.865 43.879 42.059 -0.074 0.000 1.263 407 L HN 0.640 nan 8.230 nan 0.000 0.410 408 D N 5.685 126.093 120.400 0.013 0.000 2.408 408 D HA 0.572 5.213 4.640 0.000 0.000 0.243 408 D C -0.731 175.763 176.300 0.324 0.000 1.075 408 D CA 0.164 54.277 54.000 0.187 0.000 0.832 408 D CB 1.730 42.679 40.800 0.249 0.000 1.162 408 D HN 0.419 nan 8.370 nan 0.000 0.515 409 I N 4.238 125.010 120.570 0.337 0.000 2.410 409 I HA 0.479 4.649 4.170 0.000 0.000 0.286 409 I C -0.894 175.473 176.117 0.417 0.000 1.009 409 I CA -0.854 60.583 61.300 0.229 0.000 1.111 409 I CB 0.390 38.510 38.000 0.199 0.000 1.262 409 I HN 0.325 nan 8.210 nan 0.000 0.443 410 F N 4.085 124.099 119.950 0.106 0.000 2.754 410 F HA 0.697 5.224 4.527 0.000 0.000 0.320 410 F C -1.768 174.008 175.800 -0.040 0.000 1.156 410 F CA -1.449 56.676 58.000 0.209 0.000 0.950 410 F CB 0.915 40.030 39.000 0.192 0.000 1.388 410 F HN -0.002 nan 8.300 nan 0.000 0.485 411 F N 0.701 120.839 119.950 0.313 0.000 2.507 411 F HA 0.494 5.021 4.527 0.000 0.000 0.327 411 F C 0.310 176.260 175.800 0.250 0.000 1.068 411 F CA -0.848 57.251 58.000 0.166 0.000 0.965 411 F CB 1.832 40.948 39.000 0.193 0.000 1.192 411 F HN 0.686 nan 8.300 nan 0.000 0.476 412 E N 1.136 121.518 120.200 0.303 0.000 2.351 412 E HA 0.519 4.869 4.350 0.000 0.000 0.255 412 E C 0.692 177.434 176.600 0.236 0.000 1.188 412 E CA -0.282 56.269 56.400 0.251 0.000 0.940 412 E CB 0.762 30.550 29.700 0.146 0.000 1.094 412 E HN 0.629 nan 8.360 nan 0.000 0.474 413 A N 1.338 124.258 122.820 0.167 0.000 1.873 413 A HA -0.132 4.188 4.320 0.000 0.000 0.218 413 A C 1.576 179.236 177.584 0.126 0.000 1.193 413 A CA 1.105 53.220 52.037 0.130 0.000 0.629 413 A CB -0.841 18.213 19.000 0.089 0.000 0.826 413 A HN 0.562 nan 8.150 nan 0.000 0.447 414 L N 1.625 122.918 121.223 0.117 0.000 2.384 414 L HA 0.069 4.409 4.340 0.000 0.000 0.258 414 L C 0.696 177.659 176.870 0.156 0.000 1.266 414 L CA -0.336 54.571 54.840 0.111 0.000 1.162 414 L CB -0.306 41.800 42.059 0.077 0.000 1.375 414 L HN 0.579 nan 8.230 nan 0.000 0.420 415 N N 0.304 119.121 118.700 0.194 0.000 2.461 415 N HA -0.135 4.605 4.740 0.000 0.000 0.188 415 N C -0.297 175.389 175.510 0.294 0.000 1.134 415 N CA 0.301 53.515 53.050 0.274 0.000 0.878 415 N CB 0.074 38.682 38.487 0.201 0.000 0.972 415 N HN 0.362 nan 8.380 nan 0.000 0.456 416 Y N 0.257 120.590 120.300 0.055 0.000 2.361 416 Y HA 0.446 4.996 4.550 0.000 0.000 0.328 416 Y C -1.366 174.540 175.900 0.009 0.000 1.044 416 Y CA -1.588 56.524 58.100 0.019 0.000 1.085 416 Y CB 1.382 39.835 38.460 -0.012 0.000 1.194 416 Y HN 0.090 nan 8.280 nan 0.000 0.438 417 E N 3.682 123.632 120.200 -0.417 0.000 2.222 417 E HA 0.608 4.958 4.350 0.000 0.000 0.267 417 E C -1.424 174.822 176.600 -0.591 0.000 0.884 417 E CA -0.821 55.347 56.400 -0.387 0.000 0.764 417 E CB 1.573 31.162 29.700 -0.185 0.000 1.169 417 E HN 0.664 nan 8.360 nan 0.000 0.413 418 T N 1.698 115.987 114.554 -0.442 0.000 2.841 418 T HA 0.626 4.976 4.350 0.000 0.000 0.283 418 T C -0.093 174.478 174.700 -0.215 0.000 1.000 418 T CA -0.761 61.123 62.100 -0.360 0.000 0.977 418 T CB 0.674 69.368 68.868 -0.291 0.000 0.979 418 T HN 0.377 nan 8.240 nan 0.000 0.446 419 I N 2.331 122.780 120.570 -0.202 0.000 2.521 419 I HA 0.374 4.544 4.170 0.000 0.000 0.277 419 I C -0.337 175.650 176.117 -0.218 0.000 1.054 419 I CA -0.535 60.662 61.300 -0.172 0.000 1.117 419 I CB 1.528 39.434 38.000 -0.157 0.000 1.217 419 I HN 0.779 nan 8.210 nan 0.000 0.469 420 E N 6.663 126.762 120.200 -0.168 0.000 2.199 420 E HA 0.362 4.712 4.350 0.000 0.000 0.265 420 E C -0.988 175.542 176.600 -0.116 0.000 0.882 420 E CA -0.649 55.647 56.400 -0.175 0.000 0.759 420 E CB 1.530 31.156 29.700 -0.124 0.000 1.148 420 E HN 0.481 nan 8.360 nan 0.000 0.412 421 Q N 3.411 123.131 119.800 -0.132 0.000 2.296 421 Q HA 0.209 4.549 4.340 0.000 0.000 0.262 421 Q C -0.483 175.504 176.000 -0.021 0.000 0.981 421 Q CA 0.007 55.808 55.803 -0.003 0.000 0.905 421 Q CB 1.097 29.818 28.738 -0.028 0.000 1.186 421 Q HN 0.214 nan 8.270 nan 0.000 0.399 422 K N 2.255 122.671 120.400 0.027 0.000 2.328 422 K HA 0.360 4.680 4.320 0.000 0.000 0.246 422 K C -0.709 175.882 176.600 -0.015 0.000 0.955 422 K CA -0.859 55.408 56.287 -0.033 0.000 0.817 422 K CB 1.832 34.317 32.500 -0.025 0.000 1.208 422 K HN 0.396 nan 8.250 nan 0.000 0.432 423 K N 1.311 121.630 120.400 -0.135 0.000 2.378 423 K HA 0.116 4.436 4.320 0.000 0.000 0.288 423 K C 0.866 177.492 176.600 0.043 0.000 1.057 423 K CA -0.078 56.133 56.287 -0.127 0.000 0.971 423 K CB 0.759 33.051 32.500 -0.347 0.000 0.975 423 K HN 0.648 nan 8.250 nan 0.000 0.475 424 A N 3.648 126.551 122.820 0.138 0.000 1.968 424 A HA -0.124 4.196 4.320 0.000 0.000 0.217 424 A C 0.162 177.911 177.584 0.275 0.000 1.169 424 A CA 1.145 53.281 52.037 0.165 0.000 0.638 424 A CB -0.004 19.086 19.000 0.151 0.000 0.812 424 A HN 0.694 nan 8.150 nan 0.000 0.446 425 Y N 1.108 121.451 120.300 0.072 0.000 2.594 425 Y HA 0.412 4.962 4.550 0.000 0.000 0.338 425 Y C -0.191 175.822 175.900 0.188 0.000 1.019 425 Y CA -1.473 56.691 58.100 0.106 0.000 1.306 425 Y CB 0.440 38.892 38.460 -0.013 0.000 1.094 425 Y HN 0.326 nan 8.280 nan 0.000 0.534 426 E N 2.125 122.328 120.200 0.005 0.000 2.330 426 E HA 0.217 4.567 4.350 0.000 0.000 0.256 426 E C 0.727 177.253 176.600 -0.122 0.000 1.146 426 E CA -0.476 55.953 56.400 0.049 0.000 0.945 426 E CB 1.465 31.172 29.700 0.011 0.000 1.182 426 E HN 0.410 nan 8.360 nan 0.000 0.480 427 V N 1.009 120.883 119.914 -0.067 0.000 2.287 427 V HA -0.315 3.805 4.120 0.000 0.000 0.248 427 V C 2.071 178.033 176.094 -0.220 0.000 1.053 427 V CA 2.485 64.656 62.300 -0.216 0.000 1.027 427 V CB -0.877 30.867 31.823 -0.131 0.000 0.646 427 V HN 0.823 nan 8.190 nan 0.000 0.447 428 A N 0.394 123.129 122.820 -0.141 0.000 1.978 428 A HA -0.136 4.184 4.320 0.000 0.000 0.220 428 A C 2.366 179.863 177.584 -0.145 0.000 1.170 428 A CA 2.052 54.020 52.037 -0.114 0.000 0.636 428 A CB -1.090 17.869 19.000 -0.069 0.000 0.810 428 A HN 0.570 nan 8.150 nan 0.000 0.448 429 G N -0.817 107.848 108.800 -0.225 0.000 2.430 429 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 429 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 429 G C 1.543 176.208 174.900 -0.392 0.000 1.146 429 G CA 0.768 45.710 45.100 -0.264 0.000 0.793 429 G HN 0.431 nan 8.290 nan 0.000 0.537 430 L N 0.088 120.953 121.223 -0.597 0.000 2.023 430 L HA 0.099 4.439 4.340 0.000 0.000 0.205 430 L C 2.860 179.636 176.870 -0.158 0.000 1.073 430 L CA 0.870 55.470 54.840 -0.399 0.000 0.745 430 L CB -0.207 41.561 42.059 -0.485 0.000 0.900 430 L HN 0.173 nan 8.230 nan 0.000 0.435 431 L N -0.541 120.577 121.223 -0.174 0.000 2.079 431 L HA -0.175 4.165 4.340 0.000 0.000 0.210 431 L C 2.598 179.433 176.870 -0.059 0.000 1.081 431 L CA 1.344 56.121 54.840 -0.105 0.000 0.752 431 L CB -1.306 40.692 42.059 -0.101 0.000 0.896 431 L HN 0.395 nan 8.230 nan 0.000 0.433 432 G N -0.359 108.407 108.800 -0.055 0.000 2.408 432 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 432 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 432 G C 1.043 175.949 174.900 0.011 0.000 1.150 432 G CA 0.794 45.882 45.100 -0.019 0.000 0.776 432 G HN 0.305 nan 8.290 nan 0.000 0.542 433 D N 0.123 120.547 120.400 0.040 0.000 2.264 433 D HA -0.055 4.585 4.640 0.000 0.000 0.208 433 D C 2.481 178.807 176.300 0.044 0.000 0.966 433 D CA 0.776 54.824 54.000 0.081 0.000 0.864 433 D CB -0.005 40.918 40.800 0.204 0.000 0.933 433 D HN 0.623 nan 8.370 nan 0.000 0.499 434 I N -4.104 116.477 120.570 0.017 0.000 3.526 434 I HA 0.320 4.490 4.170 0.000 0.000 0.294 434 I C 2.138 178.248 176.117 -0.011 0.000 1.229 434 I CA 0.252 61.550 61.300 -0.003 0.000 1.408 434 I CB -0.348 37.639 38.000 -0.022 0.000 1.127 434 I HN -0.150 nan 8.210 nan 0.000 0.439 435 G N 2.060 110.853 108.800 -0.012 0.000 2.513 435 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 435 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 435 G C 1.591 176.491 174.900 -0.001 0.000 1.160 435 G CA 1.160 46.255 45.100 -0.009 0.000 0.767 435 G HN 0.525 nan 8.290 nan 0.000 0.571 436 G N 0.158 108.959 108.800 0.001 0.000 2.514 436 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 436 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 436 G C 1.818 176.721 174.900 0.004 0.000 1.198 436 G CA 1.480 46.581 45.100 0.002 0.000 0.780 436 G HN 0.506 nan 8.290 nan 0.000 0.565 437 Q N -0.320 119.481 119.800 0.002 0.000 2.167 437 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 437 Q C 2.429 178.442 176.000 0.022 0.000 0.970 437 Q CA 1.337 57.142 55.803 0.005 0.000 0.855 437 Q CB -0.327 28.406 28.738 -0.007 0.000 0.911 437 Q HN 0.557 nan 8.270 nan 0.000 0.438 438 M N -1.179 118.429 119.600 0.012 0.000 2.213 438 M HA -0.082 4.398 4.480 0.000 0.000 0.263 438 M C 1.733 178.084 176.300 0.086 0.000 1.062 438 M CA 1.828 57.147 55.300 0.032 0.000 1.105 438 M CB -0.350 32.250 32.600 -0.001 0.000 1.385 438 M HN 0.351 nan 8.290 nan 0.000 0.417 439 G N 1.018 109.846 108.800 0.046 0.000 2.433 439 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 439 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 439 G C 1.303 176.221 174.900 0.031 0.000 1.186 439 G CA 0.538 45.659 45.100 0.035 0.000 0.779 439 G HN 0.361 nan 8.290 nan 0.000 0.543 440 L N -0.192 121.045 121.223 0.023 0.000 2.081 440 L HA -0.056 4.284 4.340 0.000 0.000 0.212 440 L C 2.530 179.391 176.870 -0.016 0.000 1.080 440 L CA 1.437 56.274 54.840 -0.005 0.000 0.754 440 L CB -1.287 40.768 42.059 -0.007 0.000 0.893 440 L HN 0.324 nan 8.230 nan 0.000 0.433 441 F N 0.645 120.529 119.950 -0.109 0.000 2.128 441 F HA -0.134 4.393 4.527 0.000 0.000 0.295 441 F C 2.463 178.180 175.800 -0.137 0.000 1.100 441 F CA 1.210 59.112 58.000 -0.163 0.000 1.260 441 F CB -0.082 38.824 39.000 -0.157 0.000 1.009 441 F HN -0.096 nan 8.300 nan 0.000 0.476 442 I N 0.311 120.906 120.570 0.041 0.000 2.286 442 I HA -0.231 3.939 4.170 0.000 0.000 0.248 442 I C 2.695 178.747 176.117 -0.108 0.000 1.115 442 I CA 1.318 62.605 61.300 -0.022 0.000 1.392 442 I CB -1.308 36.731 38.000 0.065 0.000 1.065 442 I HN 0.335 nan 8.210 nan 0.000 0.418 443 G N 0.623 109.366 108.800 -0.094 0.000 2.421 443 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 443 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 443 G C 1.891 176.717 174.900 -0.123 0.000 1.171 443 G CA 0.796 45.845 45.100 -0.085 0.000 0.775 443 G HN 0.481 nan 8.290 nan 0.000 0.543 444 A N 0.789 123.476 122.820 -0.222 0.000 1.902 444 A HA -0.003 4.317 4.320 0.000 0.000 0.217 444 A C 2.706 180.214 177.584 -0.127 0.000 1.181 444 A CA 2.312 54.203 52.037 -0.242 0.000 0.623 444 A CB -0.616 18.139 19.000 -0.408 0.000 0.818 444 A HN 0.315 nan 8.150 nan 0.000 0.443 445 S N -0.216 115.330 115.700 -0.256 0.000 2.368 445 S HA -0.085 4.385 4.470 0.000 0.000 0.225 445 S C 1.808 176.445 174.600 0.063 0.000 1.030 445 S CA 1.366 59.553 58.200 -0.022 0.000 0.999 445 S CB -0.462 62.647 63.200 -0.151 0.000 0.844 445 S HN 0.544 nan 8.310 nan 0.000 0.459 446 I N 1.456 122.029 120.570 0.004 0.000 2.142 446 I HA -0.179 3.991 4.170 0.000 0.000 0.240 446 I C 1.994 178.157 176.117 0.076 0.000 1.078 446 I CA 1.191 62.508 61.300 0.029 0.000 1.343 446 I CB -0.407 37.593 38.000 -0.000 0.000 1.046 446 I HN 0.231 nan 8.210 nan 0.000 0.405 447 L N 0.106 121.382 121.223 0.088 0.000 2.261 447 L HA -0.195 4.145 4.340 0.000 0.000 0.216 447 L C 2.397 179.485 176.870 0.363 0.000 1.114 447 L CA 1.211 56.154 54.840 0.171 0.000 0.777 447 L CB -0.818 41.298 42.059 0.096 0.000 0.910 447 L HN 0.301 nan 8.230 nan 0.000 0.440 448 T N -1.092 113.681 114.554 0.365 0.000 2.985 448 T HA -0.059 4.291 4.350 0.000 0.000 0.266 448 T C 1.955 176.746 174.700 0.151 0.000 1.076 448 T CA 0.716 63.052 62.100 0.393 0.000 1.135 448 T CB 0.151 69.263 68.868 0.407 0.000 0.890 448 T HN 0.081 nan 8.240 nan 0.000 0.480 449 V N 1.217 121.209 119.914 0.130 0.000 2.346 449 V HA 0.008 4.128 4.120 0.000 0.000 0.244 449 V C 1.991 178.148 176.094 0.104 0.000 1.037 449 V CA 1.090 63.445 62.300 0.091 0.000 1.029 449 V CB -0.460 31.399 31.823 0.060 0.000 0.663 449 V HN 0.341 nan 8.190 nan 0.000 0.454 450 L N 0.105 121.383 121.223 0.092 0.000 2.622 450 L HA 0.008 4.348 4.340 0.000 0.000 0.233 450 L C 1.973 178.918 176.870 0.124 0.000 1.156 450 L CA 1.337 56.230 54.840 0.087 0.000 0.866 450 L CB -0.701 41.393 42.059 0.058 0.000 0.980 450 L HN 0.343 nan 8.230 nan 0.000 0.448 451 E N -1.010 119.250 120.200 0.099 0.000 2.465 451 E HA 0.159 4.509 4.350 0.000 0.000 0.209 451 E C 1.442 178.004 176.600 -0.065 0.000 0.951 451 E CA 0.434 56.832 56.400 -0.003 0.000 0.997 451 E CB 0.357 29.964 29.700 -0.156 0.000 1.025 451 E HN 0.386 nan 8.360 nan 0.000 0.500 452 L N 0.032 121.254 121.223 -0.002 0.000 2.966 452 L HA 0.248 4.588 4.340 0.000 0.000 0.262 452 L C 1.143 178.090 176.870 0.129 0.000 1.165 452 L CA -0.218 54.621 54.840 -0.002 0.000 0.978 452 L CB 0.036 42.035 42.059 -0.101 0.000 1.337 452 L HN 0.091 nan 8.230 nan 0.000 0.563 453 F N 2.089 122.054 119.950 0.025 0.000 2.091 453 F HA -0.267 4.260 4.527 0.000 0.000 0.299 453 F C 2.031 177.897 175.800 0.109 0.000 1.103 453 F CA 1.958 59.984 58.000 0.043 0.000 1.228 453 F CB 0.010 39.028 39.000 0.031 0.000 0.984 453 F HN 0.159 nan 8.300 nan 0.000 0.477 454 D N -0.954 119.429 120.400 -0.028 0.000 2.077 454 D HA -0.236 4.404 4.640 0.000 0.000 0.196 454 D C 2.145 178.432 176.300 -0.023 0.000 0.986 454 D CA 1.702 55.640 54.000 -0.104 0.000 0.829 454 D CB -1.158 39.649 40.800 0.012 0.000 0.983 454 D HN 0.381 nan 8.370 nan 0.000 0.453 455 Y N 2.086 122.343 120.300 -0.072 0.000 2.114 455 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 455 Y C 2.342 178.208 175.900 -0.057 0.000 1.165 455 Y CA 1.709 59.769 58.100 -0.067 0.000 1.148 455 Y CB -0.549 37.868 38.460 -0.072 0.000 0.972 455 Y HN -0.042 nan 8.280 nan 0.000 0.504 456 A N -0.675 122.296 122.820 0.251 0.000 1.877 456 A HA -0.268 4.052 4.320 0.000 0.000 0.216 456 A C 2.346 179.987 177.584 0.094 0.000 1.186 456 A CA 1.690 53.825 52.037 0.163 0.000 0.620 456 A CB -1.662 17.393 19.000 0.091 0.000 0.822 456 A HN 0.743 nan 8.150 nan 0.000 0.443 457 Y N -0.109 120.081 120.300 -0.183 0.000 2.421 457 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 457 Y C 0.205 175.993 175.900 -0.187 0.000 1.136 457 Y CA 0.522 58.477 58.100 -0.242 0.000 1.255 457 Y CB 0.020 38.196 38.460 -0.473 0.000 0.991 457 Y HN 0.522 nan 8.280 nan 0.000 0.552 458 E N 0.000 120.158 120.200 -0.070 0.000 2.725 458 E HA 0.000 4.350 4.350 0.000 0.000 0.291 458 E CA 0.000 56.285 56.400 -0.191 0.000 0.976 458 E CB 0.000 29.607 29.700 -0.154 0.000 0.812 458 E HN 0.000 nan 8.360 nan 0.000 0.440