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 3a0b_1_C DATA FIRST_RESID 27 DATA SEQUENCE DQESSGFAWW AGNARLINLS GKLLGAHVAH AGLIVFWAGA MTLFELAHFI DATA SEQUENCE PEKPMYEQGL ILIPHIATLG WGVGPGGEVV DTFPFFVVGV VHLISSAVLG DATA SEQUENCE FGGVYHAIRG PETLEEYSSF FGYDWKDKNK MTTILGFHLI VLGIGALLLV DATA SEQUENCE AKAMFFGGLY DTWAPGGGDV RVITNPTLDP RVIFGYLLKS PFGGEGWIVS DATA SEQUENCE VNNLEDVVGG HIWIGLICIA GGIWHILTTP FGWARRAFIW SGEAYLSYSL DATA SEQUENCE GALSMMGFIA TCFVWFNNTV YPSEFYGPTG PEASQAQAMT FLIRDQKLGA DATA SEQUENCE NVGSAQGPTG LGKYLMRSPT GEIIFGGETM RFWDFRGPWL EPLRGPNGLD DATA SEQUENCE LNKIKNDIQP WQERRAAEYM THAPLGSLNS VGGVATEINS VNFVSPRSWL DATA SEQUENCE ATSHFVLAFF FLVGHLWHAG RARAAAAGFE KGIDRESEPV LSMPSLD 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.295 176.300 -0.008 0.000 2.045 27 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 27 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 28 Q N 0.359 120.157 119.800 -0.002 0.000 2.199 28 Q HA 0.427 4.766 4.340 -0.001 0.000 0.205 28 Q C 0.731 176.741 176.000 0.016 0.000 1.001 28 Q CA 0.074 55.875 55.803 -0.003 0.000 1.019 28 Q CB 1.049 29.785 28.738 -0.004 0.000 1.132 28 Q HN -0.142 nan 8.270 nan 0.000 0.530 29 E N -1.923 118.293 120.200 0.027 0.000 4.514 29 E HA -0.202 4.147 4.350 -0.001 0.000 0.249 29 E C 1.241 177.865 176.600 0.041 0.000 0.749 29 E CA 1.612 58.044 56.400 0.052 0.000 2.189 29 E CB -1.687 28.048 29.700 0.059 0.000 1.732 29 E HN 0.452 nan 8.360 nan 0.000 0.540 30 S N 0.364 116.077 115.700 0.022 0.000 2.371 30 S HA -0.011 4.458 4.470 -0.001 0.000 0.219 30 S C 1.937 176.541 174.600 0.006 0.000 1.040 30 S CA 1.562 59.773 58.200 0.018 0.000 0.958 30 S CB -0.019 63.187 63.200 0.010 0.000 0.860 30 S HN 0.502 nan 8.310 nan 0.000 0.487 31 S N 1.481 117.172 115.700 -0.016 0.000 2.439 31 S HA 0.210 4.680 4.470 -0.001 0.000 0.224 31 S C 1.183 175.730 174.600 -0.089 0.000 1.029 31 S CA 0.316 58.489 58.200 -0.043 0.000 0.946 31 S CB -0.780 62.390 63.200 -0.051 0.000 0.797 31 S HN 0.425 nan 8.310 nan 0.000 0.504 32 G N 0.930 109.677 108.800 -0.088 0.000 2.527 32 G HA2 0.430 4.390 3.960 -0.001 0.000 0.248 32 G HA3 0.430 4.390 3.960 -0.001 0.000 0.248 32 G C 0.455 175.337 174.900 -0.031 0.000 1.231 32 G CA -0.552 44.442 45.100 -0.176 0.000 0.838 32 G HN 0.439 nan 8.290 nan 0.000 0.570 33 F N 1.839 121.754 119.950 -0.058 0.000 1.978 33 F HA 0.323 4.849 4.527 -0.001 0.000 0.296 33 F C 1.517 177.239 175.800 -0.130 0.000 1.251 33 F CA 0.231 58.187 58.000 -0.072 0.000 1.166 33 F CB -0.684 38.275 39.000 -0.068 0.000 0.965 33 F HN 0.556 nan 8.300 nan 0.000 0.498 34 A N -1.250 121.616 122.820 0.077 0.000 2.352 34 A HA 0.387 4.706 4.320 -0.001 0.000 0.299 34 A C 0.036 177.346 177.584 -0.456 0.000 1.160 34 A CA -0.296 51.466 52.037 -0.458 0.000 0.933 34 A CB 0.013 18.288 19.000 -1.208 0.000 1.387 34 A HN 0.767 nan 8.150 nan 0.000 0.487 35 W N -0.538 120.273 121.300 -0.815 0.000 2.720 35 W HA 0.086 4.745 4.660 -0.001 0.000 0.301 35 W C 1.852 178.151 176.519 -0.366 0.000 1.097 35 W CA 1.782 58.896 57.345 -0.386 0.000 1.573 35 W CB -1.108 28.302 29.460 -0.084 0.000 1.160 35 W HN 0.796 nan 8.180 nan 0.000 0.520 36 W N 1.427 121.937 121.300 -1.317 0.000 2.317 36 W HA -0.110 4.549 4.660 -0.001 0.000 0.318 36 W C 1.887 178.006 176.519 -0.667 0.000 1.227 36 W CA 2.785 59.220 57.345 -1.517 0.000 1.269 36 W CB -1.677 27.092 29.460 -1.152 0.000 1.155 36 W HN 0.072 nan 8.180 nan 0.000 0.484 37 A N 1.492 123.386 122.820 -1.544 0.000 2.259 37 A HA 0.326 4.645 4.320 -0.001 0.000 0.208 37 A C 2.127 179.334 177.584 -0.628 0.000 1.201 37 A CA 0.837 52.362 52.037 -0.853 0.000 0.824 37 A CB -1.403 17.061 19.000 -0.893 0.000 0.838 37 A HN 0.493 nan 8.150 nan 0.000 0.485 38 G N 0.681 109.166 108.800 -0.526 0.000 2.505 38 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.220 38 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.220 38 G C 1.007 175.950 174.900 0.072 0.000 1.145 38 G CA 0.745 45.779 45.100 -0.109 0.000 0.761 38 G HN 0.570 nan 8.290 nan 0.000 0.571 39 N N 0.070 118.759 118.700 -0.018 0.000 2.415 39 N HA 0.268 5.008 4.740 -0.001 0.000 0.248 39 N C 0.956 176.537 175.510 0.119 0.000 1.271 39 N CA 1.082 54.163 53.050 0.052 0.000 0.913 39 N CB 0.841 39.334 38.487 0.011 0.000 1.129 39 N HN 0.757 nan 8.380 nan 0.000 0.444 40 A N 0.711 123.625 122.820 0.157 0.000 3.832 40 A HA -0.132 4.188 4.320 -0.001 0.000 0.201 40 A C 0.192 177.924 177.584 0.247 0.000 1.071 40 A CA -0.243 51.919 52.037 0.208 0.000 1.793 40 A CB -1.180 17.951 19.000 0.219 0.000 0.776 40 A HN 0.606 nan 8.150 nan 0.000 0.723 41 R N -0.021 120.583 120.500 0.175 0.000 2.537 41 R HA 0.492 4.832 4.340 -0.001 0.000 0.281 41 R C -0.122 176.239 176.300 0.102 0.000 0.988 41 R CA 0.779 56.899 56.100 0.033 0.000 1.077 41 R CB 0.073 30.356 30.300 -0.028 0.000 0.932 41 R HN 1.130 nan 8.270 nan 0.000 0.409 42 L N 3.271 124.564 121.223 0.117 0.000 5.111 42 L HA -0.063 4.277 4.340 -0.001 0.000 0.247 42 L C -0.668 176.415 176.870 0.354 0.000 1.105 42 L CA -0.188 54.775 54.840 0.205 0.000 0.992 42 L CB 0.746 43.059 42.059 0.423 0.000 1.726 42 L HN 0.603 nan 8.230 nan 0.000 0.430 43 I N 3.180 123.825 120.570 0.125 0.000 3.632 43 I HA 0.266 4.435 4.170 -0.001 0.000 0.246 43 I C 1.146 177.243 176.117 -0.033 0.000 1.125 43 I CA 1.007 62.412 61.300 0.175 0.000 1.519 43 I CB 0.454 38.477 38.000 0.037 0.000 1.555 43 I HN 0.681 nan 8.210 nan 0.000 0.452 44 N N -0.233 118.310 118.700 -0.262 0.000 2.420 44 N HA 0.239 4.979 4.740 -0.001 0.000 0.185 44 N C -0.753 174.270 175.510 -0.812 0.000 1.033 44 N CA 0.906 53.718 53.050 -0.396 0.000 0.879 44 N CB 0.467 38.792 38.487 -0.271 0.000 1.071 44 N HN 0.141 nan 8.380 nan 0.000 0.437 45 L N -2.600 118.194 121.223 -0.715 0.000 2.510 45 L HA 0.723 5.063 4.340 -0.001 0.000 0.252 45 L C -1.124 175.444 176.870 -0.504 0.000 1.091 45 L CA -1.069 53.224 54.840 -0.912 0.000 0.888 45 L CB 1.693 43.320 42.059 -0.720 0.000 1.507 45 L HN -0.300 nan 8.230 nan 0.000 0.407 46 S N -1.618 113.837 115.700 -0.409 0.000 2.635 46 S HA 0.485 4.955 4.470 -0.001 0.000 0.327 46 S C 0.204 174.720 174.600 -0.140 0.000 0.917 46 S CA -0.217 57.869 58.200 -0.190 0.000 0.827 46 S CB 1.173 64.306 63.200 -0.110 0.000 1.065 46 S HN 1.257 nan 8.310 nan 0.000 0.474 47 G N 1.303 110.026 108.800 -0.129 0.000 2.880 47 G HA2 0.016 3.976 3.960 -0.001 0.000 0.209 47 G HA3 0.016 3.976 3.960 -0.001 0.000 0.209 47 G C 1.116 175.939 174.900 -0.129 0.000 1.157 47 G CA 0.267 45.265 45.100 -0.171 0.000 0.779 47 G HN 0.484 nan 8.290 nan 0.000 0.539 48 K N 0.215 120.565 120.400 -0.082 0.000 2.044 48 K HA 0.199 4.518 4.320 -0.001 0.000 0.204 48 K C 2.237 178.833 176.600 -0.006 0.000 1.049 48 K CA 0.437 56.697 56.287 -0.045 0.000 0.945 48 K CB -0.236 32.243 32.500 -0.035 0.000 0.724 48 K HN 0.109 nan 8.250 nan 0.000 0.440 49 L N 0.966 122.185 121.223 -0.007 0.000 2.291 49 L HA -0.062 4.278 4.340 -0.001 0.000 0.214 49 L C 2.134 178.925 176.870 -0.133 0.000 1.120 49 L CA 1.090 55.929 54.840 -0.001 0.000 0.799 49 L CB -0.989 41.098 42.059 0.046 0.000 0.925 49 L HN 0.296 nan 8.230 nan 0.000 0.446 50 L N 0.340 121.502 121.223 -0.101 0.000 1.948 50 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 50 L C 2.187 179.067 176.870 0.016 0.000 1.074 50 L CA 1.818 56.595 54.840 -0.105 0.000 0.753 50 L CB -0.652 41.333 42.059 -0.123 0.000 0.888 50 L HN 0.284 nan 8.230 nan 0.000 0.432 51 G N -1.622 107.239 108.800 0.103 0.000 2.708 51 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.210 51 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.210 51 G C 1.233 176.214 174.900 0.135 0.000 1.141 51 G CA 0.608 45.835 45.100 0.211 0.000 0.788 51 G HN 0.610 nan 8.290 nan 0.000 0.531 52 A N -0.363 122.533 122.820 0.127 0.000 1.997 52 A HA 0.209 4.528 4.320 -0.001 0.000 0.212 52 A C 1.856 179.614 177.584 0.291 0.000 1.178 52 A CA 0.651 52.798 52.037 0.182 0.000 0.698 52 A CB -0.238 18.871 19.000 0.182 0.000 0.842 52 A HN 0.525 nan 8.150 nan 0.000 0.458 53 H N -1.247 117.870 119.070 0.079 0.000 2.448 53 H HA 0.065 4.621 4.556 -0.001 0.000 0.292 53 H C 1.326 176.722 175.328 0.112 0.000 1.035 53 H CA 0.946 57.027 56.048 0.054 0.000 1.349 53 H CB 0.436 30.209 29.762 0.018 0.000 1.425 53 H HN 0.284 nan 8.280 nan 0.000 0.539 54 V N 0.902 120.963 119.914 0.245 0.000 3.573 54 V HA 0.019 4.139 4.120 -0.001 0.000 0.270 54 V C 1.759 177.953 176.094 0.167 0.000 1.221 54 V CA 0.820 63.234 62.300 0.191 0.000 1.163 54 V CB -0.228 31.702 31.823 0.178 0.000 0.847 54 V HN 0.426 nan 8.190 nan 0.000 0.468 55 A N 0.220 123.153 122.820 0.188 0.000 1.982 55 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 55 A C 2.200 179.896 177.584 0.187 0.000 1.457 55 A CA 0.858 52.988 52.037 0.155 0.000 0.654 55 A CB -0.891 18.194 19.000 0.141 0.000 1.150 55 A HN 0.517 nan 8.150 nan 0.000 0.509 56 H N 1.185 120.309 119.070 0.090 0.000 2.289 56 H HA -0.147 4.409 4.556 -0.001 0.000 0.296 56 H C 1.923 177.302 175.328 0.086 0.000 1.091 56 H CA 2.354 58.447 56.048 0.074 0.000 1.274 56 H CB -0.747 29.046 29.762 0.052 0.000 1.364 56 H HN 0.339 nan 8.280 nan 0.000 0.490 57 A N 0.165 123.337 122.820 0.587 0.000 2.285 57 A HA -0.068 4.251 4.320 -0.001 0.000 0.214 57 A C 2.611 180.311 177.584 0.193 0.000 1.188 57 A CA 1.399 53.673 52.037 0.396 0.000 0.707 57 A CB -1.102 18.072 19.000 0.291 0.000 0.771 57 A HN 0.687 nan 8.150 nan 0.000 0.488 58 G N -0.968 107.922 108.800 0.150 0.000 2.559 58 G HA2 0.089 4.049 3.960 -0.001 0.000 0.209 58 G HA3 0.089 4.049 3.960 -0.001 0.000 0.209 58 G C 1.383 176.362 174.900 0.131 0.000 1.151 58 G CA 0.481 45.666 45.100 0.141 0.000 0.824 58 G HN 0.357 nan 8.290 nan 0.000 0.543 59 L N 0.631 121.885 121.223 0.051 0.000 2.010 59 L HA -0.167 4.173 4.340 -0.001 0.000 0.219 59 L C 2.670 179.610 176.870 0.117 0.000 1.077 59 L CA 1.533 56.390 54.840 0.028 0.000 0.773 59 L CB -0.173 41.809 42.059 -0.128 0.000 0.892 59 L HN 0.295 nan 8.230 nan 0.000 0.436 60 I N -0.900 119.657 120.570 -0.021 0.000 2.194 60 I HA -0.315 3.855 4.170 -0.001 0.000 0.246 60 I C 2.196 178.421 176.117 0.179 0.000 1.093 60 I CA 1.575 62.903 61.300 0.047 0.000 1.355 60 I CB 0.069 38.074 38.000 0.008 0.000 1.046 60 I HN 0.074 nan 8.210 nan 0.000 0.413 61 V N 0.781 120.818 119.914 0.204 0.000 2.490 61 V HA -0.300 3.819 4.120 -0.001 0.000 0.250 61 V C 2.258 178.507 176.094 0.258 0.000 1.061 61 V CA 2.061 64.524 62.300 0.271 0.000 1.064 61 V CB -1.164 30.839 31.823 0.301 0.000 0.670 61 V HN 0.535 nan 8.190 nan 0.000 0.461 62 F N 0.196 120.224 119.950 0.129 0.000 2.102 62 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 62 F C 2.162 178.015 175.800 0.087 0.000 1.105 62 F CA 1.763 59.825 58.000 0.104 0.000 1.239 62 F CB -0.472 38.581 39.000 0.087 0.000 0.991 62 F HN 0.265 nan 8.300 nan 0.000 0.474 63 W N 1.221 122.471 121.300 -0.084 0.000 2.358 63 W HA -0.147 4.513 4.660 -0.001 0.000 0.303 63 W C 2.395 178.759 176.519 -0.259 0.000 1.208 63 W CA 2.652 59.882 57.345 -0.192 0.000 1.274 63 W CB -0.824 28.605 29.460 -0.053 0.000 1.138 63 W HN 0.151 nan 8.180 nan 0.000 0.515 64 A N 0.794 123.597 122.820 -0.028 0.000 1.869 64 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 64 A C 2.233 179.488 177.584 -0.548 0.000 1.203 64 A CA 2.657 54.473 52.037 -0.368 0.000 0.638 64 A CB -1.748 16.798 19.000 -0.757 0.000 0.831 64 A HN 0.460 nan 8.150 nan 0.000 0.450 65 G N -1.483 107.069 108.800 -0.412 0.000 2.408 65 G HA2 0.175 4.134 3.960 -0.001 0.000 0.215 65 G HA3 0.175 4.134 3.960 -0.001 0.000 0.215 65 G C 1.712 176.413 174.900 -0.332 0.000 1.156 65 G CA 1.296 46.263 45.100 -0.221 0.000 0.793 65 G HN 0.831 nan 8.290 nan 0.000 0.535 66 A N 0.963 123.426 122.820 -0.595 0.000 1.842 66 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 66 A C 2.363 179.666 177.584 -0.468 0.000 1.206 66 A CA 2.302 53.940 52.037 -0.665 0.000 0.630 66 A CB -0.522 17.819 19.000 -1.098 0.000 0.839 66 A HN 0.371 nan 8.150 nan 0.000 0.447 67 M N -0.573 118.611 119.600 -0.693 0.000 2.229 67 M HA -0.097 4.383 4.480 -0.001 0.000 0.264 67 M C 2.019 178.141 176.300 -0.296 0.000 1.063 67 M CA 1.983 56.962 55.300 -0.535 0.000 1.114 67 M CB -0.420 31.556 32.600 -1.039 0.000 1.387 67 M HN 0.483 nan 8.290 nan 0.000 0.420 68 T N 1.067 115.413 114.554 -0.347 0.000 2.607 68 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 68 T C 1.542 176.237 174.700 -0.009 0.000 1.049 68 T CA 1.898 63.908 62.100 -0.150 0.000 1.162 68 T CB -0.565 68.244 68.868 -0.099 0.000 0.863 68 T HN 0.427 nan 8.240 nan 0.000 0.424 69 L N 0.013 121.253 121.223 0.028 0.000 2.551 69 L HA -0.047 4.293 4.340 -0.001 0.000 0.230 69 L C 1.941 178.903 176.870 0.153 0.000 1.163 69 L CA 0.734 55.641 54.840 0.112 0.000 0.826 69 L CB -0.489 41.639 42.059 0.114 0.000 0.943 69 L HN 0.207 nan 8.230 nan 0.000 0.452 70 F N -0.062 119.840 119.950 -0.079 0.000 2.749 70 F HA 0.087 4.613 4.527 -0.001 0.000 0.300 70 F C 1.935 177.655 175.800 -0.133 0.000 1.103 70 F CA 0.383 58.343 58.000 -0.065 0.000 1.342 70 F CB 0.153 39.041 39.000 -0.188 0.000 1.098 70 F HN 0.018 nan 8.300 nan 0.000 0.586 71 E N -0.422 119.697 120.200 -0.134 0.000 2.228 71 E HA -0.011 4.339 4.350 -0.001 0.000 0.197 71 E C 2.129 178.724 176.600 -0.009 0.000 0.909 71 E CA 0.246 56.525 56.400 -0.202 0.000 0.911 71 E CB -0.294 29.321 29.700 -0.142 0.000 0.887 71 E HN 0.193 nan 8.360 nan 0.000 0.481 72 L N 1.394 122.628 121.223 0.018 0.000 2.127 72 L HA -0.028 4.311 4.340 -0.001 0.000 0.211 72 L C 1.878 178.755 176.870 0.011 0.000 1.089 72 L CA 1.888 56.730 54.840 0.002 0.000 0.757 72 L CB -0.820 41.269 42.059 0.050 0.000 0.899 72 L HN 0.036 nan 8.230 nan 0.000 0.434 73 A N -1.568 121.293 122.820 0.068 0.000 2.255 73 A HA -0.080 4.239 4.320 -0.001 0.000 0.206 73 A C 1.060 178.517 177.584 -0.212 0.000 1.193 73 A CA 0.971 52.996 52.037 -0.020 0.000 0.794 73 A CB -0.639 18.396 19.000 0.058 0.000 0.794 73 A HN 0.750 nan 8.150 nan 0.000 0.481 74 H N -3.028 115.940 119.070 -0.172 0.000 2.006 74 H HA 0.177 4.733 4.556 -0.001 0.000 0.189 74 H C 0.164 175.410 175.328 -0.136 0.000 0.887 74 H CA -0.480 55.459 56.048 -0.182 0.000 0.958 74 H CB -0.377 29.226 29.762 -0.265 0.000 1.163 74 H HN 0.325 nan 8.280 nan 0.000 0.364 75 F N 4.812 124.718 119.950 -0.074 0.000 2.264 75 F HA -0.108 4.419 4.527 -0.001 0.000 0.397 75 F C 0.420 176.143 175.800 -0.129 0.000 0.979 75 F CA -0.475 57.447 58.000 -0.131 0.000 0.973 75 F CB -0.531 38.339 39.000 -0.217 0.000 0.825 75 F HN 0.071 nan 8.300 nan 0.000 0.508 76 I N 9.014 129.191 120.570 -0.654 0.000 3.141 76 I HA -0.140 4.029 4.170 -0.001 0.000 0.295 76 I C -0.621 174.799 176.117 -1.163 0.000 1.252 76 I CA -0.947 59.955 61.300 -0.662 0.000 1.406 76 I CB 0.291 38.075 38.000 -0.361 0.000 1.333 76 I HN 0.482 nan 8.210 nan 0.000 0.594 77 P HA -0.205 nan 4.420 nan 0.000 0.214 77 P C 0.119 177.094 177.300 -0.542 0.000 1.164 77 P CA 1.694 64.478 63.100 -0.525 0.000 0.942 77 P CB 0.263 31.810 31.700 -0.254 0.000 0.791 78 E N -0.121 119.904 120.200 -0.293 0.000 2.316 78 E HA 0.398 4.748 4.350 -0.001 0.000 0.254 78 E C -0.535 176.043 176.600 -0.037 0.000 0.902 78 E CA -0.418 55.956 56.400 -0.043 0.000 0.801 78 E CB 1.636 31.351 29.700 0.024 0.000 1.270 78 E HN 0.150 nan 8.360 nan 0.000 0.414 79 K N 3.301 123.737 120.400 0.060 0.000 2.575 79 K HA 0.332 4.652 4.320 -0.001 0.000 0.255 79 K C -2.919 173.698 176.600 0.028 0.000 0.953 79 K CA -1.669 54.622 56.287 0.006 0.000 0.840 79 K CB 1.656 34.126 32.500 -0.051 0.000 1.303 79 K HN 0.035 nan 8.250 nan 0.000 0.438 80 P HA -0.194 nan 4.420 nan 0.000 0.251 80 P C 0.510 177.541 177.300 -0.448 0.000 1.105 80 P CA 0.785 63.598 63.100 -0.479 0.000 0.775 80 P CB 0.233 31.468 31.700 -0.776 0.000 0.689 81 M N 4.406 123.814 119.600 -0.320 0.000 2.521 81 M HA -0.241 4.239 4.480 -0.001 0.000 0.260 81 M C 0.806 177.082 176.300 -0.038 0.000 1.068 81 M CA 1.819 57.020 55.300 -0.166 0.000 1.060 81 M CB -0.189 32.337 32.600 -0.123 0.000 1.398 81 M HN 0.427 nan 8.290 nan 0.000 0.473 82 Y N -2.792 117.599 120.300 0.151 0.000 2.481 82 Y HA 0.318 4.867 4.550 -0.001 0.000 0.258 82 Y C 1.544 177.607 175.900 0.273 0.000 1.103 82 Y CA -0.160 58.081 58.100 0.234 0.000 1.287 82 Y CB -0.912 37.731 38.460 0.306 0.000 1.108 82 Y HN 0.190 nan 8.280 nan 0.000 0.529 83 E N 0.839 121.107 120.200 0.114 0.000 2.418 83 E HA -0.057 4.292 4.350 -0.001 0.000 0.197 83 E C -0.108 176.603 176.600 0.184 0.000 1.026 83 E CA 0.434 56.937 56.400 0.172 0.000 0.862 83 E CB 0.095 29.763 29.700 -0.053 0.000 0.799 83 E HN 0.637 nan 8.360 nan 0.000 0.518 84 Q N -0.907 118.978 119.800 0.142 0.000 2.309 84 Q HA 0.357 4.697 4.340 -0.001 0.000 0.264 84 Q C 0.058 176.114 176.000 0.093 0.000 1.008 84 Q CA -0.525 55.334 55.803 0.095 0.000 0.853 84 Q CB 1.858 30.644 28.738 0.081 0.000 1.314 84 Q HN 0.073 nan 8.270 nan 0.000 0.448 85 G N 2.403 111.212 108.800 0.015 0.000 2.819 85 G HA2 0.222 4.181 3.960 -0.001 0.000 0.272 85 G HA3 0.222 4.181 3.960 -0.001 0.000 0.272 85 G C -0.726 174.154 174.900 -0.033 0.000 0.701 85 G CA 0.082 45.163 45.100 -0.032 0.000 2.095 85 G HN 0.175 nan 8.290 nan 0.000 0.577 86 L N 1.228 122.481 121.223 0.050 0.000 2.313 86 L HA 0.516 4.856 4.340 -0.001 0.000 0.283 86 L C 1.023 177.988 176.870 0.159 0.000 1.013 86 L CA -0.564 54.306 54.840 0.050 0.000 0.816 86 L CB 1.777 43.840 42.059 0.008 0.000 1.236 86 L HN 0.456 nan 8.230 nan 0.000 0.419 87 I N -0.942 119.737 120.570 0.180 0.000 4.922 87 I HA 0.187 4.357 4.170 -0.001 0.000 0.331 87 I C 1.163 177.485 176.117 0.341 0.000 1.260 87 I CA 0.151 61.655 61.300 0.340 0.000 1.366 87 I CB 0.333 38.532 38.000 0.332 0.000 1.386 87 I HN 0.449 nan 8.210 nan 0.000 0.483 88 L N 1.441 122.762 121.223 0.164 0.000 2.049 88 L HA 0.063 4.403 4.340 -0.001 0.000 0.203 88 L C 2.604 179.532 176.870 0.096 0.000 1.074 88 L CA 1.633 56.517 54.840 0.073 0.000 0.749 88 L CB -0.124 41.883 42.059 -0.086 0.000 0.907 88 L HN 0.192 nan 8.230 nan 0.000 0.439 89 I N -0.042 120.572 120.570 0.072 0.000 2.091 89 I HA -0.271 3.899 4.170 -0.001 0.000 0.239 89 I C -0.478 175.637 176.117 -0.004 0.000 1.061 89 I CA 1.643 63.005 61.300 0.102 0.000 1.317 89 I CB -1.407 36.632 38.000 0.065 0.000 1.031 89 I HN 0.198 nan 8.210 nan 0.000 0.401 90 P HA -0.195 nan 4.420 nan 0.000 0.218 90 P C 1.069 178.235 177.300 -0.224 0.000 1.146 90 P CA 1.643 64.590 63.100 -0.256 0.000 0.820 90 P CB -0.034 31.544 31.700 -0.205 0.000 0.778 91 H N -1.038 118.016 119.070 -0.027 0.000 2.276 91 H HA -0.033 4.523 4.556 -0.001 0.000 0.307 91 H C 1.821 177.095 175.328 -0.091 0.000 1.061 91 H CA 1.358 57.449 56.048 0.072 0.000 1.336 91 H CB -1.147 28.695 29.762 0.132 0.000 1.396 91 H HN 0.039 nan 8.280 nan 0.000 0.503 92 I N -0.031 120.527 120.570 -0.020 0.000 2.381 92 I HA -0.256 3.914 4.170 -0.001 0.000 0.255 92 I C 2.166 178.095 176.117 -0.314 0.000 1.140 92 I CA 1.788 62.938 61.300 -0.250 0.000 1.404 92 I CB -0.625 37.184 38.000 -0.319 0.000 1.075 92 I HN 0.217 nan 8.210 nan 0.000 0.433 93 A N 1.385 123.985 122.820 -0.367 0.000 1.840 93 A HA -0.161 4.159 4.320 -0.001 0.000 0.214 93 A C 2.495 179.987 177.584 -0.154 0.000 1.198 93 A CA 2.694 54.386 52.037 -0.575 0.000 0.608 93 A CB -1.740 16.325 19.000 -1.558 0.000 0.839 93 A HN 0.664 nan 8.150 nan 0.000 0.443 94 T N -1.045 113.557 114.554 0.079 0.000 2.792 94 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 94 T C 1.613 176.477 174.700 0.273 0.000 1.059 94 T CA 1.689 64.013 62.100 0.373 0.000 1.136 94 T CB -0.556 68.445 68.868 0.223 0.000 0.846 94 T HN 0.176 nan 8.240 nan 0.000 0.489 95 L N 0.894 122.198 121.223 0.134 0.000 2.109 95 L HA 0.276 4.615 4.340 -0.001 0.000 0.207 95 L C 2.196 179.233 176.870 0.279 0.000 1.086 95 L CA 1.804 56.731 54.840 0.145 0.000 0.760 95 L CB -1.824 40.242 42.059 0.011 0.000 0.910 95 L HN 0.743 nan 8.230 nan 0.000 0.437 96 G N -2.091 106.903 108.800 0.323 0.000 2.192 96 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.152 96 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.152 96 G C -0.982 174.106 174.900 0.314 0.000 1.057 96 G CA -0.762 44.537 45.100 0.332 0.000 0.748 96 G HN 0.131 nan 8.290 nan 0.000 0.488 97 W N 0.693 121.898 121.300 -0.158 0.000 2.298 97 W HA 0.590 5.250 4.660 -0.001 0.000 0.327 97 W C 1.074 177.360 176.519 -0.389 0.000 0.988 97 W CA -0.123 57.053 57.345 -0.282 0.000 1.448 97 W CB 1.074 30.294 29.460 -0.400 0.000 1.243 97 W HN 1.204 nan 8.180 nan 0.000 0.388 98 G N 0.477 109.274 108.800 -0.005 0.000 2.176 98 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.232 98 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.232 98 G C 0.803 175.805 174.900 0.170 0.000 0.986 98 G CA 0.160 45.343 45.100 0.139 0.000 0.643 98 G HN 0.694 nan 8.290 nan 0.000 0.522 99 V N -1.005 119.001 119.914 0.154 0.000 2.338 99 V HA 0.215 4.335 4.120 -0.001 0.000 0.218 99 V C 2.009 178.275 176.094 0.286 0.000 0.919 99 V CA 2.085 64.554 62.300 0.282 0.000 1.030 99 V CB -1.146 30.887 31.823 0.350 0.000 0.699 99 V HN 2.560 nan 8.190 nan 0.000 0.531 100 G N -1.067 107.887 108.800 0.256 0.000 3.363 100 G HA2 0.088 4.047 3.960 -0.001 0.000 0.685 100 G HA3 0.088 4.047 3.960 -0.001 0.000 0.685 100 G C -2.655 172.366 174.900 0.202 0.000 1.199 100 G CA -0.520 44.700 45.100 0.200 0.000 0.946 100 G HN 0.825 nan 8.290 nan 0.000 0.558 101 P HA 0.281 nan 4.420 nan 0.000 0.243 101 P C 1.287 178.635 177.300 0.080 0.000 1.134 101 P CA 2.370 65.512 63.100 0.070 0.000 1.109 101 P CB 0.050 31.768 31.700 0.030 0.000 1.140 102 G N 2.254 111.133 108.800 0.132 0.000 2.905 102 G HA2 0.016 3.976 3.960 -0.001 0.000 0.196 102 G HA3 0.016 3.976 3.960 -0.001 0.000 0.196 102 G C 0.747 175.814 174.900 0.279 0.000 1.044 102 G CA 0.289 45.471 45.100 0.136 0.000 0.778 102 G HN 0.765 nan 8.290 nan 0.000 0.474 103 G N 0.143 109.162 108.800 0.365 0.000 2.296 103 G HA2 0.015 3.974 3.960 -0.001 0.000 0.188 103 G HA3 0.015 3.974 3.960 -0.001 0.000 0.188 103 G C 0.116 175.210 174.900 0.325 0.000 1.000 103 G CA 0.968 46.335 45.100 0.445 0.000 0.672 103 G HN 1.672 nan 8.290 nan 0.000 0.483 104 E N 1.431 121.761 120.200 0.217 0.000 2.417 104 E HA 0.437 4.787 4.350 -0.001 0.000 0.261 104 E C 0.633 177.328 176.600 0.158 0.000 1.000 104 E CA -0.349 56.147 56.400 0.161 0.000 0.919 104 E CB 2.075 31.854 29.700 0.132 0.000 0.955 104 E HN 0.438 nan 8.360 nan 0.000 0.455 105 V N 4.330 124.310 119.914 0.109 0.000 2.814 105 V HA -0.137 3.983 4.120 -0.001 0.000 0.307 105 V C 0.813 177.013 176.094 0.178 0.000 1.089 105 V CA 0.912 63.285 62.300 0.121 0.000 1.212 105 V CB 1.392 33.219 31.823 0.007 0.000 0.912 105 V HN 0.789 nan 8.190 nan 0.000 0.497 106 V N 4.409 124.437 119.914 0.191 0.000 3.048 106 V HA 0.314 4.434 4.120 -0.001 0.000 0.241 106 V C 0.268 176.464 176.094 0.169 0.000 1.129 106 V CA 1.362 63.757 62.300 0.159 0.000 1.128 106 V CB 0.458 32.362 31.823 0.136 0.000 0.849 106 V HN 1.137 nan 8.190 nan 0.000 0.475 107 D N -0.999 119.539 120.400 0.230 0.000 2.890 107 D HA 0.206 4.846 4.640 -0.001 0.000 0.233 107 D C 0.051 176.573 176.300 0.370 0.000 1.306 107 D CA 0.336 54.489 54.000 0.255 0.000 0.929 107 D CB 1.196 42.146 40.800 0.250 0.000 1.512 107 D HN 0.146 nan 8.370 nan 0.000 0.568 108 T N 0.460 115.177 114.554 0.272 0.000 3.609 108 T HA 0.055 4.405 4.350 -0.001 0.000 0.245 108 T C 0.386 175.367 174.700 0.468 0.000 0.980 108 T CA -0.305 61.926 62.100 0.218 0.000 0.940 108 T CB -0.764 68.143 68.868 0.066 0.000 1.105 108 T HN 0.409 nan 8.240 nan 0.000 0.627 109 F N 2.055 122.242 119.950 0.394 0.000 2.419 109 F HA 0.379 4.905 4.527 -0.001 0.000 0.283 109 F C -1.588 174.443 175.800 0.385 0.000 1.044 109 F CA -0.707 57.506 58.000 0.356 0.000 1.376 109 F CB -0.599 38.530 39.000 0.216 0.000 1.131 109 F HN 0.103 nan 8.300 nan 0.000 0.585 110 P HA -0.181 nan 4.420 nan 0.000 0.216 110 P C 1.563 178.883 177.300 0.034 0.000 1.150 110 P CA 1.898 64.882 63.100 -0.193 0.000 0.843 110 P CB -0.335 31.286 31.700 -0.131 0.000 0.787 111 F N -1.666 118.365 119.950 0.136 0.000 2.069 111 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 111 F C 2.279 178.191 175.800 0.187 0.000 1.113 111 F CA 1.209 59.283 58.000 0.122 0.000 1.214 111 F CB -1.762 37.297 39.000 0.098 0.000 0.978 111 F HN -0.124 nan 8.300 nan 0.000 0.474 112 F N 1.437 121.570 119.950 0.305 0.000 2.095 112 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 112 F C 2.624 178.518 175.800 0.157 0.000 1.104 112 F CA 1.207 59.342 58.000 0.225 0.000 1.232 112 F CB -1.129 38.049 39.000 0.298 0.000 0.987 112 F HN -0.097 nan 8.300 nan 0.000 0.475 113 V N -0.161 119.717 119.914 -0.060 0.000 2.250 113 V HA -0.323 3.796 4.120 -0.001 0.000 0.250 113 V C 2.101 178.128 176.094 -0.111 0.000 1.060 113 V CA 2.654 64.837 62.300 -0.194 0.000 1.030 113 V CB -1.632 30.102 31.823 -0.148 0.000 0.643 113 V HN 0.196 nan 8.190 nan 0.000 0.445 114 V N 1.723 121.627 119.914 -0.018 0.000 2.270 114 V HA 0.002 4.122 4.120 -0.001 0.000 0.245 114 V C 3.099 179.247 176.094 0.090 0.000 1.043 114 V CA 2.092 64.394 62.300 0.003 0.000 1.014 114 V CB -2.062 29.734 31.823 -0.045 0.000 0.645 114 V HN 0.682 nan 8.190 nan 0.000 0.447 115 G N -0.007 108.852 108.800 0.099 0.000 2.624 115 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.221 115 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.221 115 G C 1.813 176.773 174.900 0.101 0.000 1.169 115 G CA 1.745 46.913 45.100 0.114 0.000 0.771 115 G HN 0.429 nan 8.290 nan 0.000 0.598 116 V N 0.291 120.221 119.914 0.026 0.000 2.407 116 V HA -0.059 4.060 4.120 -0.001 0.000 0.245 116 V C 2.905 178.990 176.094 -0.015 0.000 1.041 116 V CA 1.699 63.997 62.300 -0.003 0.000 1.040 116 V CB -0.246 31.482 31.823 -0.159 0.000 0.671 116 V HN 0.183 nan 8.190 nan 0.000 0.455 117 V N 0.717 120.589 119.914 -0.070 0.000 3.099 117 V HA -0.223 3.897 4.120 -0.001 0.000 0.269 117 V C 2.251 178.274 176.094 -0.119 0.000 1.150 117 V CA 2.170 64.414 62.300 -0.093 0.000 1.165 117 V CB -1.255 30.493 31.823 -0.124 0.000 0.756 117 V HN 0.688 nan 8.190 nan 0.000 0.527 118 H N -1.809 117.247 119.070 -0.023 0.000 2.393 118 H HA 0.183 4.738 4.556 -0.001 0.000 0.307 118 H C 2.133 177.475 175.328 0.024 0.000 1.038 118 H CA 0.660 56.707 56.048 -0.002 0.000 1.351 118 H CB 0.131 29.875 29.762 -0.031 0.000 1.464 118 H HN 0.186 nan 8.280 nan 0.000 0.575 119 L N 1.546 122.855 121.223 0.143 0.000 2.081 119 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 119 L C 2.196 179.153 176.870 0.145 0.000 1.080 119 L CA 1.248 56.160 54.840 0.121 0.000 0.754 119 L CB -0.769 41.334 42.059 0.073 0.000 0.893 119 L HN 0.220 nan 8.230 nan 0.000 0.433 120 I N -1.403 119.220 120.570 0.088 0.000 2.286 120 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 120 I C 2.712 178.867 176.117 0.063 0.000 1.104 120 I CA 1.006 62.341 61.300 0.059 0.000 1.397 120 I CB -1.235 36.776 38.000 0.018 0.000 1.072 120 I HN 0.201 nan 8.210 nan 0.000 0.417 121 S N 0.247 115.980 115.700 0.054 0.000 2.400 121 S HA -0.184 4.286 4.470 -0.001 0.000 0.232 121 S C 2.232 176.905 174.600 0.122 0.000 1.025 121 S CA 1.759 59.988 58.200 0.049 0.000 0.993 121 S CB -0.242 62.937 63.200 -0.034 0.000 0.808 121 S HN 0.456 nan 8.310 nan 0.000 0.478 122 S N 0.186 115.996 115.700 0.184 0.000 2.469 122 S HA 0.037 4.507 4.470 -0.001 0.000 0.238 122 S C 1.682 176.386 174.600 0.174 0.000 0.998 122 S CA 1.054 59.396 58.200 0.236 0.000 0.957 122 S CB -0.394 63.045 63.200 0.399 0.000 0.764 122 S HN 0.621 nan 8.310 nan 0.000 0.514 123 A N 1.411 124.311 122.820 0.133 0.000 1.823 123 A HA 0.081 4.401 4.320 -0.001 0.000 0.214 123 A C 2.363 180.035 177.584 0.147 0.000 1.225 123 A CA 1.599 53.696 52.037 0.099 0.000 0.604 123 A CB -1.487 17.529 19.000 0.026 0.000 0.878 123 A HN 0.809 nan 8.150 nan 0.000 0.450 124 V N -0.615 119.370 119.914 0.118 0.000 2.218 124 V HA -0.340 3.780 4.120 -0.001 0.000 0.251 124 V C 2.342 178.529 176.094 0.155 0.000 1.057 124 V CA 2.375 64.764 62.300 0.148 0.000 1.022 124 V CB -1.625 30.253 31.823 0.091 0.000 0.645 124 V HN 0.466 nan 8.190 nan 0.000 0.451 125 L N 0.876 122.175 121.223 0.127 0.000 2.353 125 L HA 0.034 4.373 4.340 -0.001 0.000 0.220 125 L C 2.490 179.437 176.870 0.129 0.000 1.133 125 L CA 1.238 56.152 54.840 0.123 0.000 0.798 125 L CB -1.109 41.029 42.059 0.131 0.000 0.922 125 L HN 0.605 nan 8.230 nan 0.000 0.445 126 G N -0.651 108.238 108.800 0.148 0.000 2.641 126 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.211 126 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.211 126 G C 1.128 176.127 174.900 0.165 0.000 1.190 126 G CA 0.056 45.237 45.100 0.134 0.000 0.842 126 G HN 0.112 nan 8.290 nan 0.000 0.585 127 F N 2.582 122.542 119.950 0.017 0.000 2.174 127 F HA -0.236 4.291 4.527 -0.001 0.000 0.296 127 F C 2.497 178.300 175.800 0.005 0.000 1.182 127 F CA 2.256 60.260 58.000 0.007 0.000 1.265 127 F CB -0.896 38.102 39.000 -0.003 0.000 0.920 127 F HN 0.118 nan 8.300 nan 0.000 0.548 128 G N -0.931 107.722 108.800 -0.245 0.000 2.615 128 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.213 128 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.213 128 G C 1.711 176.490 174.900 -0.202 0.000 1.135 128 G CA 0.769 45.637 45.100 -0.387 0.000 0.772 128 G HN 0.858 nan 8.290 nan 0.000 0.542 129 G N 0.678 109.441 108.800 -0.061 0.000 2.414 129 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.215 129 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.215 129 G C 1.611 176.499 174.900 -0.021 0.000 1.188 129 G CA 1.165 46.264 45.100 -0.000 0.000 0.783 129 G HN 0.339 nan 8.290 nan 0.000 0.537 130 V N 0.274 120.176 119.914 -0.021 0.000 3.241 130 V HA -0.098 4.022 4.120 -0.001 0.000 0.269 130 V C 2.029 178.078 176.094 -0.076 0.000 1.151 130 V CA 1.226 63.511 62.300 -0.025 0.000 1.158 130 V CB -0.986 30.842 31.823 0.009 0.000 0.764 130 V HN 0.472 nan 8.190 nan 0.000 0.508 131 Y N 1.363 121.529 120.300 -0.224 0.000 2.144 131 Y HA -0.122 4.428 4.550 -0.001 0.000 0.279 131 Y C 2.721 178.547 175.900 -0.124 0.000 1.099 131 Y CA 1.710 59.655 58.100 -0.258 0.000 1.087 131 Y CB -0.688 37.499 38.460 -0.454 0.000 1.007 131 Y HN 0.242 nan 8.280 nan 0.000 0.482 132 H N 0.255 119.005 119.070 -0.532 0.000 2.520 132 H HA -0.106 4.450 4.556 -0.001 0.000 0.295 132 H C 2.035 177.147 175.328 -0.360 0.000 1.096 132 H CA 0.936 56.683 56.048 -0.502 0.000 1.249 132 H CB -0.803 28.865 29.762 -0.157 0.000 1.365 132 H HN 0.523 nan 8.280 nan 0.000 0.556 133 A N -0.428 122.295 122.820 -0.161 0.000 2.072 133 A HA 0.121 4.440 4.320 -0.001 0.000 0.216 133 A C 1.922 179.438 177.584 -0.114 0.000 1.156 133 A CA 0.849 52.828 52.037 -0.095 0.000 0.701 133 A CB 0.255 19.235 19.000 -0.034 0.000 0.816 133 A HN 0.265 nan 8.150 nan 0.000 0.458 134 I N -3.472 116.993 120.570 -0.175 0.000 4.578 134 I HA 0.260 4.430 4.170 -0.001 0.000 0.312 134 I C 1.805 177.829 176.117 -0.156 0.000 1.224 134 I CA 0.274 61.499 61.300 -0.124 0.000 1.318 134 I CB 0.329 38.287 38.000 -0.070 0.000 1.388 134 I HN -0.048 nan 8.210 nan 0.000 0.461 135 R N 1.294 121.636 120.500 -0.263 0.000 2.404 135 R HA 0.408 4.747 4.340 -0.001 0.000 0.237 135 R C 0.624 176.665 176.300 -0.432 0.000 0.907 135 R CA 0.086 56.053 56.100 -0.222 0.000 1.063 135 R CB 0.412 30.687 30.300 -0.040 0.000 1.134 135 R HN 0.265 nan 8.270 nan 0.000 0.529 136 G N 2.960 111.285 108.800 -0.792 0.000 2.491 136 G HA2 0.139 4.098 3.960 -0.001 0.000 0.242 136 G HA3 0.139 4.098 3.960 -0.001 0.000 0.242 136 G C -2.304 172.374 174.900 -0.370 0.000 1.266 136 G CA -0.636 43.994 45.100 -0.782 0.000 0.844 136 G HN -0.000 nan 8.290 nan 0.000 0.571 137 P HA 0.102 nan 4.420 nan 0.000 0.271 137 P C 0.542 177.716 177.300 -0.211 0.000 1.233 137 P CA -0.198 62.559 63.100 -0.572 0.000 0.764 137 P CB 1.566 32.386 31.700 -1.466 0.000 0.825 138 E N 2.389 122.595 120.200 0.011 0.000 1.905 138 E HA -0.114 4.236 4.350 -0.001 0.000 0.218 138 E C 0.520 177.166 176.600 0.077 0.000 0.928 138 E CA 1.086 57.508 56.400 0.036 0.000 0.928 138 E CB -1.793 27.939 29.700 0.052 0.000 0.815 138 E HN 0.429 nan 8.360 nan 0.000 0.590 139 T N 2.039 116.665 114.554 0.120 0.000 2.882 139 T HA -0.035 4.314 4.350 -0.001 0.000 0.330 139 T C 0.778 175.544 174.700 0.111 0.000 1.075 139 T CA 0.260 62.370 62.100 0.017 0.000 1.129 139 T CB 0.319 69.138 68.868 -0.082 0.000 1.071 139 T HN 0.102 nan 8.240 nan 0.000 0.531 140 L N 1.374 122.573 121.223 -0.040 0.000 2.959 140 L HA 0.289 4.629 4.340 -0.001 0.000 0.259 140 L C 1.640 178.508 176.870 -0.003 0.000 1.185 140 L CA 0.546 55.392 54.840 0.011 0.000 0.998 140 L CB -0.292 41.716 42.059 -0.085 0.000 1.337 140 L HN 0.586 nan 8.230 nan 0.000 0.555 141 E N -0.282 119.880 120.200 -0.064 0.000 2.228 141 E HA -0.012 4.338 4.350 -0.001 0.000 0.197 141 E C 1.590 178.119 176.600 -0.118 0.000 0.909 141 E CA 0.287 56.633 56.400 -0.091 0.000 0.911 141 E CB 0.540 30.162 29.700 -0.131 0.000 0.887 141 E HN 0.420 nan 8.360 nan 0.000 0.481 142 E N 0.111 120.172 120.200 -0.232 0.000 2.070 142 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 142 E C 1.038 177.421 176.600 -0.361 0.000 1.004 142 E CA 1.281 57.451 56.400 -0.384 0.000 0.805 142 E CB 0.017 29.321 29.700 -0.660 0.000 0.744 142 E HN 0.118 nan 8.360 nan 0.000 0.451 143 Y N 0.695 120.984 120.300 -0.018 0.000 2.976 143 Y HA 0.131 4.681 4.550 -0.001 0.000 0.214 143 Y C 1.711 177.625 175.900 0.024 0.000 0.927 143 Y CA 0.253 58.357 58.100 0.007 0.000 1.000 143 Y CB -1.085 37.384 38.460 0.016 0.000 1.069 143 Y HN -0.131 nan 8.280 nan 0.000 0.462 144 S N -0.474 115.390 115.700 0.273 0.000 2.587 144 S HA 0.061 4.531 4.470 -0.001 0.000 0.260 144 S C 1.079 175.753 174.600 0.123 0.000 1.353 144 S CA 0.422 58.744 58.200 0.203 0.000 0.995 144 S CB 0.450 63.838 63.200 0.313 0.000 0.912 144 S HN 0.477 nan 8.310 nan 0.000 0.568 145 S N 0.463 116.217 115.700 0.091 0.000 2.817 145 S HA 0.231 4.700 4.470 -0.001 0.000 0.262 145 S C 0.441 175.061 174.600 0.033 0.000 1.051 145 S CA -0.351 57.871 58.200 0.038 0.000 1.185 145 S CB -0.242 62.967 63.200 0.014 0.000 1.152 145 S HN 0.724 nan 8.310 nan 0.000 0.653 146 F N 0.671 120.516 119.950 -0.176 0.000 2.653 146 F HA 0.510 5.037 4.527 -0.001 0.000 0.288 146 F C 0.268 175.900 175.800 -0.281 0.000 1.121 146 F CA 0.020 57.840 58.000 -0.300 0.000 1.384 146 F CB 0.358 39.045 39.000 -0.522 0.000 1.115 146 F HN 0.196 nan 8.300 nan 0.000 0.599 147 F N 1.152 121.190 119.950 0.148 0.000 2.730 147 F HA 0.423 4.950 4.527 -0.001 0.000 0.295 147 F C 0.844 176.654 175.800 0.018 0.000 1.143 147 F CA -0.283 57.752 58.000 0.058 0.000 1.367 147 F CB 0.177 39.258 39.000 0.135 0.000 0.970 147 F HN 0.023 nan 8.300 nan 0.000 0.514 148 G N 0.110 108.965 108.800 0.091 0.000 2.626 148 G HA2 0.463 4.423 3.960 -0.001 0.000 0.304 148 G HA3 0.463 4.423 3.960 -0.001 0.000 0.304 148 G C -1.168 173.711 174.900 -0.035 0.000 1.385 148 G CA -0.428 44.667 45.100 -0.008 0.000 0.957 148 G HN 0.248 nan 8.290 nan 0.000 0.504 149 Y N 0.346 120.530 120.300 -0.193 0.000 2.853 149 Y HA 0.870 5.419 4.550 -0.001 0.000 0.332 149 Y C -0.391 175.340 175.900 -0.282 0.000 1.229 149 Y CA -1.411 56.547 58.100 -0.237 0.000 1.177 149 Y CB 1.666 39.967 38.460 -0.264 0.000 1.435 149 Y HN 0.374 nan 8.280 nan 0.000 0.659 150 D N -1.355 118.967 120.400 -0.132 0.000 2.530 150 D HA 0.019 4.659 4.640 -0.001 0.000 0.193 150 D C -0.445 175.849 176.300 -0.011 0.000 1.243 150 D CA -0.599 53.271 54.000 -0.217 0.000 0.803 150 D CB 0.621 41.346 40.800 -0.124 0.000 1.955 150 D HN 0.709 nan 8.370 nan 0.000 0.529 151 W N 2.686 124.112 121.300 0.210 0.000 2.338 151 W HA -0.070 4.590 4.660 -0.001 0.000 0.304 151 W C 1.900 178.579 176.519 0.266 0.000 1.212 151 W CA 0.563 58.089 57.345 0.302 0.000 1.264 151 W CB -0.272 29.392 29.460 0.340 0.000 1.142 151 W HN 0.392 nan 8.180 nan 0.000 0.512 152 K N 0.576 121.179 120.400 0.339 0.000 2.362 152 K HA -0.117 4.203 4.320 -0.001 0.000 0.200 152 K C 0.149 176.800 176.600 0.084 0.000 1.046 152 K CA 0.614 57.020 56.287 0.198 0.000 0.952 152 K CB -0.759 31.806 32.500 0.109 0.000 0.753 152 K HN -0.004 nan 8.250 nan 0.000 0.466 153 D N 1.578 122.021 120.400 0.072 0.000 2.346 153 D HA -0.029 4.610 4.640 -0.001 0.000 0.267 153 D C 0.642 176.930 176.300 -0.020 0.000 1.320 153 D CA 0.266 54.263 54.000 -0.005 0.000 0.951 153 D CB 0.643 41.434 40.800 -0.015 0.000 1.079 153 D HN 0.023 nan 8.370 nan 0.000 0.509 154 K N 3.022 123.348 120.400 -0.124 0.000 2.057 154 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 154 K C 1.533 178.052 176.600 -0.135 0.000 1.049 154 K CA 1.094 57.240 56.287 -0.236 0.000 0.931 154 K CB 0.079 32.320 32.500 -0.432 0.000 0.714 154 K HN 0.287 nan 8.250 nan 0.000 0.440 155 N N 1.186 119.822 118.700 -0.107 0.000 2.220 155 N HA -0.114 4.626 4.740 -0.001 0.000 0.182 155 N C 1.564 177.041 175.510 -0.057 0.000 1.023 155 N CA 1.112 54.116 53.050 -0.077 0.000 0.856 155 N CB 0.049 38.486 38.487 -0.083 0.000 0.997 155 N HN -0.111 nan 8.380 nan 0.000 0.429 156 K N 0.212 120.578 120.400 -0.056 0.000 2.052 156 K HA -0.198 4.122 4.320 -0.001 0.000 0.215 156 K C 1.893 178.466 176.600 -0.046 0.000 1.053 156 K CA 1.751 58.004 56.287 -0.056 0.000 0.934 156 K CB -0.476 31.996 32.500 -0.046 0.000 0.717 156 K HN 0.156 nan 8.250 nan 0.000 0.450 157 M N -0.169 119.402 119.600 -0.049 0.000 2.084 157 M HA -0.155 4.324 4.480 -0.001 0.000 0.259 157 M C 1.990 178.247 176.300 -0.072 0.000 1.072 157 M CA 2.197 57.442 55.300 -0.092 0.000 1.107 157 M CB -0.778 31.750 32.600 -0.119 0.000 1.299 157 M HN 0.202 nan 8.290 nan 0.000 0.413 158 T N -0.010 114.525 114.554 -0.031 0.000 2.918 158 T HA -0.143 4.207 4.350 -0.001 0.000 0.271 158 T C 1.485 176.175 174.700 -0.017 0.000 1.104 158 T CA 1.636 63.731 62.100 -0.008 0.000 1.114 158 T CB -0.507 68.405 68.868 0.073 0.000 0.855 158 T HN 0.513 nan 8.240 nan 0.000 0.518 159 T N 2.152 116.681 114.554 -0.042 0.000 2.739 159 T HA 0.126 4.476 4.350 -0.001 0.000 0.246 159 T C 2.008 176.668 174.700 -0.066 0.000 1.058 159 T CA 0.780 62.819 62.100 -0.102 0.000 1.184 159 T CB -0.407 68.445 68.868 -0.027 0.000 0.887 159 T HN 0.382 nan 8.240 nan 0.000 0.408 160 I N 1.895 122.582 120.570 0.194 0.000 2.227 160 I HA -0.248 3.922 4.170 -0.001 0.000 0.250 160 I C 2.380 178.705 176.117 0.347 0.000 1.087 160 I CA 0.979 62.540 61.300 0.435 0.000 1.352 160 I CB -0.999 37.145 38.000 0.239 0.000 1.043 160 I HN 0.127 nan 8.210 nan 0.000 0.425 161 L N 2.243 123.546 121.223 0.133 0.000 1.934 161 L HA -0.173 4.167 4.340 -0.001 0.000 0.227 161 L C 2.556 179.496 176.870 0.116 0.000 1.084 161 L CA 2.621 57.506 54.840 0.075 0.000 0.790 161 L CB -1.616 40.352 42.059 -0.151 0.000 0.896 161 L HN 0.246 nan 8.230 nan 0.000 0.437 162 G N -1.545 107.286 108.800 0.052 0.000 2.562 162 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.223 162 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.223 162 G C 1.402 176.330 174.900 0.047 0.000 1.102 162 G CA 1.210 46.355 45.100 0.075 0.000 0.742 162 G HN 0.437 nan 8.290 nan 0.000 0.587 163 F N 0.682 120.672 119.950 0.067 0.000 2.031 163 F HA 0.023 4.549 4.527 -0.001 0.000 0.295 163 F C 2.661 178.431 175.800 -0.049 0.000 1.133 163 F CA 1.550 59.533 58.000 -0.028 0.000 1.188 163 F CB -1.106 37.808 39.000 -0.142 0.000 0.974 163 F HN 0.227 nan 8.300 nan 0.000 0.473 164 H N -0.794 118.444 119.070 0.280 0.000 2.521 164 H HA -0.051 4.505 4.556 -0.001 0.000 0.286 164 H C 2.251 177.661 175.328 0.138 0.000 1.034 164 H CA 0.788 56.938 56.048 0.170 0.000 1.278 164 H CB -0.281 29.555 29.762 0.122 0.000 1.386 164 H HN 0.205 nan 8.280 nan 0.000 0.567 165 L N -0.059 121.307 121.223 0.239 0.000 2.056 165 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 165 L C 1.689 178.649 176.870 0.150 0.000 1.078 165 L CA 0.637 55.580 54.840 0.172 0.000 0.749 165 L CB -0.095 42.059 42.059 0.159 0.000 0.901 165 L HN 0.357 nan 8.230 nan 0.000 0.433 166 I N -0.600 120.064 120.570 0.155 0.000 2.286 166 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 166 I C 2.457 178.648 176.117 0.123 0.000 1.115 166 I CA 1.241 62.622 61.300 0.135 0.000 1.392 166 I CB -1.020 37.078 38.000 0.163 0.000 1.065 166 I HN 0.094 nan 8.210 nan 0.000 0.418 167 V N 0.881 120.877 119.914 0.136 0.000 2.759 167 V HA -0.181 3.939 4.120 -0.001 0.000 0.256 167 V C 2.391 178.555 176.094 0.116 0.000 1.080 167 V CA 1.090 63.462 62.300 0.121 0.000 1.101 167 V CB -0.587 31.319 31.823 0.137 0.000 0.698 167 V HN 0.333 nan 8.190 nan 0.000 0.477 168 L N 0.428 121.724 121.223 0.123 0.000 2.168 168 L HA 0.171 4.511 4.340 -0.001 0.000 0.203 168 L C 2.674 179.602 176.870 0.096 0.000 1.078 168 L CA 1.255 56.160 54.840 0.108 0.000 0.780 168 L CB -1.172 40.951 42.059 0.107 0.000 0.939 168 L HN 0.409 nan 8.230 nan 0.000 0.451 169 G N 0.609 109.465 108.800 0.093 0.000 2.479 169 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.220 169 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.220 169 G C 1.564 176.507 174.900 0.072 0.000 1.115 169 G CA 0.521 45.670 45.100 0.081 0.000 0.757 169 G HN 0.218 nan 8.290 nan 0.000 0.560 170 I N 0.860 121.473 120.570 0.073 0.000 2.141 170 I HA -0.026 4.143 4.170 -0.001 0.000 0.236 170 I C 3.142 179.293 176.117 0.058 0.000 1.071 170 I CA 1.050 62.386 61.300 0.059 0.000 1.345 170 I CB -0.743 37.292 38.000 0.059 0.000 1.066 170 I HN 0.223 nan 8.210 nan 0.000 0.406 171 G N 0.747 109.588 108.800 0.069 0.000 2.469 171 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.219 171 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.219 171 G C 1.750 176.702 174.900 0.088 0.000 1.150 171 G CA 0.842 45.983 45.100 0.068 0.000 0.763 171 G HN 0.509 nan 8.290 nan 0.000 0.561 172 A N -0.235 122.652 122.820 0.112 0.000 2.255 172 A HA 0.117 4.437 4.320 -0.001 0.000 0.218 172 A C 2.123 179.792 177.584 0.141 0.000 1.175 172 A CA 1.251 53.385 52.037 0.161 0.000 0.682 172 A CB -0.245 18.826 19.000 0.119 0.000 0.784 172 A HN 0.436 nan 8.150 nan 0.000 0.482 173 L N -1.876 119.396 121.223 0.083 0.000 2.749 173 L HA 0.171 4.511 4.340 -0.001 0.000 0.242 173 L C 1.938 178.820 176.870 0.019 0.000 1.103 173 L CA -0.135 54.737 54.840 0.054 0.000 0.906 173 L CB -0.160 41.921 42.059 0.036 0.000 1.228 173 L HN 0.271 nan 8.230 nan 0.000 0.517 174 L N 0.163 121.391 121.223 0.008 0.000 1.971 174 L HA -0.272 4.067 4.340 -0.001 0.000 0.215 174 L C 2.526 179.375 176.870 -0.035 0.000 1.072 174 L CA 1.719 56.541 54.840 -0.031 0.000 0.758 174 L CB -0.776 41.275 42.059 -0.013 0.000 0.889 174 L HN 0.276 nan 8.230 nan 0.000 0.433 175 L N -0.496 120.709 121.223 -0.030 0.000 2.010 175 L HA -0.293 4.047 4.340 -0.001 0.000 0.219 175 L C 2.647 179.493 176.870 -0.040 0.000 1.077 175 L CA 1.447 56.248 54.840 -0.066 0.000 0.773 175 L CB -0.824 41.120 42.059 -0.192 0.000 0.892 175 L HN 0.104 nan 8.230 nan 0.000 0.436 176 V N 0.123 120.032 119.914 -0.009 0.000 2.250 176 V HA -0.397 3.723 4.120 -0.001 0.000 0.253 176 V C 2.508 178.603 176.094 0.002 0.000 1.065 176 V CA 2.245 64.550 62.300 0.008 0.000 1.039 176 V CB -1.012 30.840 31.823 0.049 0.000 0.647 176 V HN 0.586 nan 8.190 nan 0.000 0.446 177 A N -1.201 121.639 122.820 0.033 0.000 2.208 177 A HA -0.014 4.306 4.320 -0.001 0.000 0.209 177 A C 2.080 179.642 177.584 -0.036 0.000 1.161 177 A CA 1.249 53.334 52.037 0.079 0.000 0.782 177 A CB -0.237 18.681 19.000 -0.138 0.000 0.816 177 A HN 0.442 nan 8.150 nan 0.000 0.477 178 K N -0.333 120.063 120.400 -0.007 0.000 2.242 178 K HA 0.339 4.658 4.320 -0.001 0.000 0.200 178 K C 1.678 178.332 176.600 0.090 0.000 1.050 178 K CA 1.214 57.553 56.287 0.087 0.000 0.981 178 K CB -0.197 32.352 32.500 0.081 0.000 0.795 178 K HN 0.231 nan 8.250 nan 0.000 0.477 179 A N -0.249 122.577 122.820 0.009 0.000 2.044 179 A HA 0.176 4.495 4.320 -0.001 0.000 0.213 179 A C 1.833 179.357 177.584 -0.099 0.000 1.169 179 A CA 0.635 52.662 52.037 -0.017 0.000 0.724 179 A CB -0.165 18.815 19.000 -0.033 0.000 0.840 179 A HN 0.266 nan 8.150 nan 0.000 0.463 180 M N -2.360 117.101 119.600 -0.232 0.000 2.492 180 M HA 0.277 4.756 4.480 -0.001 0.000 0.255 180 M C 0.695 176.528 176.300 -0.778 0.000 1.139 180 M CA 0.827 55.767 55.300 -0.599 0.000 1.096 180 M CB 0.389 32.413 32.600 -0.959 0.000 1.360 180 M HN 0.449 nan 8.290 nan 0.000 0.480 181 F N -2.629 117.383 119.950 0.104 0.000 2.411 181 F HA 0.257 4.784 4.527 -0.001 0.000 0.286 181 F C 1.315 177.404 175.800 0.480 0.000 0.858 181 F CA -0.287 57.857 58.000 0.240 0.000 1.080 181 F CB 0.027 39.161 39.000 0.225 0.000 0.961 181 F HN -0.133 nan 8.300 nan 0.000 0.742 182 F N 0.525 120.606 119.950 0.220 0.000 2.765 182 F HA 0.485 5.012 4.527 -0.001 0.000 0.302 182 F C 0.694 176.541 175.800 0.079 0.000 1.111 182 F CA 0.353 58.434 58.000 0.135 0.000 1.359 182 F CB 0.407 39.495 39.000 0.147 0.000 1.097 182 F HN 0.084 nan 8.300 nan 0.000 0.577 183 G N 0.947 109.899 108.800 0.254 0.000 2.372 183 G HA2 0.159 4.119 3.960 -0.001 0.000 0.207 183 G HA3 0.159 4.119 3.960 -0.001 0.000 0.207 183 G C 0.011 175.002 174.900 0.151 0.000 1.473 183 G CA -0.828 44.360 45.100 0.148 0.000 1.183 183 G HN 0.434 nan 8.290 nan 0.000 0.607 184 G N 0.007 108.864 108.800 0.096 0.000 2.902 184 G HA2 0.402 4.362 3.960 -0.001 0.000 0.240 184 G HA3 0.402 4.362 3.960 -0.001 0.000 0.240 184 G C 0.857 175.825 174.900 0.113 0.000 1.244 184 G CA 0.036 45.180 45.100 0.072 0.000 0.862 184 G HN 1.018 nan 8.290 nan 0.000 0.603 185 L N -0.885 120.399 121.223 0.101 0.000 2.475 185 L HA 0.234 4.574 4.340 -0.001 0.000 0.253 185 L C 0.407 177.391 176.870 0.190 0.000 1.198 185 L CA -0.757 54.175 54.840 0.154 0.000 0.814 185 L CB 0.464 42.594 42.059 0.119 0.000 1.134 185 L HN 0.573 nan 8.230 nan 0.000 0.478 186 Y N 0.685 121.083 120.300 0.163 0.000 2.436 186 Y HA 0.155 4.704 4.550 -0.001 0.000 0.336 186 Y C -0.446 175.532 175.900 0.130 0.000 1.049 186 Y CA -0.426 57.782 58.100 0.180 0.000 1.294 186 Y CB 0.659 39.307 38.460 0.314 0.000 1.179 186 Y HN 0.455 nan 8.280 nan 0.000 0.520 187 D N 4.171 124.365 120.400 -0.343 0.000 2.381 187 D HA 0.102 4.742 4.640 -0.001 0.000 0.235 187 D C 0.564 176.702 176.300 -0.271 0.000 1.068 187 D CA -0.221 53.705 54.000 -0.123 0.000 0.832 187 D CB 1.716 42.509 40.800 -0.011 0.000 1.101 187 D HN 0.673 nan 8.370 nan 0.000 0.515 188 T N 2.512 117.109 114.554 0.071 0.000 3.160 188 T HA 0.008 4.358 4.350 -0.001 0.000 0.257 188 T C 0.217 174.899 174.700 -0.030 0.000 1.147 188 T CA 0.348 62.499 62.100 0.086 0.000 1.064 188 T CB -0.117 68.911 68.868 0.266 0.000 0.949 188 T HN 0.425 nan 8.240 nan 0.000 0.526 189 W N 1.969 123.263 121.300 -0.011 0.000 2.390 189 W HA 0.696 5.356 4.660 -0.001 0.000 0.397 189 W C 0.480 176.987 176.519 -0.020 0.000 0.839 189 W CA -1.132 56.216 57.345 0.004 0.000 2.576 189 W CB -0.384 29.082 29.460 0.010 0.000 1.346 189 W HN 0.166 nan 8.180 nan 0.000 0.708 190 A N 0.639 123.506 122.820 0.078 0.000 2.332 190 A HA 0.378 4.698 4.320 -0.001 0.000 0.258 190 A C -0.948 176.655 177.584 0.032 0.000 1.087 190 A CA -0.763 51.290 52.037 0.027 0.000 0.802 190 A CB 0.267 19.232 19.000 -0.058 0.000 1.042 190 A HN 0.110 nan 8.150 nan 0.000 0.489 191 P HA -0.105 nan 4.420 nan 0.000 0.216 191 P C 1.212 178.521 177.300 0.014 0.000 1.150 191 P CA 2.046 65.165 63.100 0.032 0.000 0.843 191 P CB 0.239 31.954 31.700 0.024 0.000 0.787 192 G N -2.899 105.888 108.800 -0.022 0.000 2.848 192 G HA2 0.498 4.457 3.960 -0.001 0.000 0.213 192 G HA3 0.498 4.457 3.960 -0.001 0.000 0.213 192 G C 0.439 175.262 174.900 -0.128 0.000 1.101 192 G CA 0.487 45.553 45.100 -0.058 0.000 0.778 192 G HN 0.594 nan 8.290 nan 0.000 0.536 193 G N -1.478 107.255 108.800 -0.112 0.000 2.336 193 G HA2 0.504 4.464 3.960 -0.001 0.000 0.300 193 G HA3 0.504 4.464 3.960 -0.001 0.000 0.300 193 G C -0.122 174.706 174.900 -0.120 0.000 1.375 193 G CA -0.051 44.960 45.100 -0.148 0.000 0.885 193 G HN 0.823 nan 8.290 nan 0.000 0.599 194 G N -0.387 108.359 108.800 -0.090 0.000 2.225 194 G HA2 0.443 4.403 3.960 -0.001 0.000 0.245 194 G HA3 0.443 4.403 3.960 -0.001 0.000 0.245 194 G C -0.528 174.205 174.900 -0.278 0.000 1.249 194 G CA 1.122 46.108 45.100 -0.190 0.000 0.919 194 G HN 0.795 nan 8.290 nan 0.000 0.486 195 D N 1.165 121.247 120.400 -0.529 0.000 2.400 195 D HA -0.007 4.632 4.640 -0.001 0.000 0.197 195 D C -0.248 175.884 176.300 -0.281 0.000 1.295 195 D CA -0.553 53.279 54.000 -0.279 0.000 0.878 195 D CB 1.413 42.144 40.800 -0.115 0.000 1.659 195 D HN 0.381 nan 8.370 nan 0.000 0.546 196 V N 5.534 125.354 119.914 -0.156 0.000 2.568 196 V HA -0.001 4.119 4.120 -0.001 0.000 0.270 196 V C 0.522 176.612 176.094 -0.007 0.000 0.963 196 V CA 0.909 63.202 62.300 -0.012 0.000 1.161 196 V CB -0.438 31.480 31.823 0.158 0.000 0.969 196 V HN 0.514 nan 8.190 nan 0.000 0.464 197 R N 4.700 125.184 120.500 -0.027 0.000 2.608 197 R HA 0.689 5.029 4.340 -0.001 0.000 0.255 197 R C -1.225 175.081 176.300 0.010 0.000 1.086 197 R CA -0.760 55.334 56.100 -0.009 0.000 1.125 197 R CB 1.902 32.191 30.300 -0.018 0.000 1.193 197 R HN 0.483 nan 8.270 nan 0.000 0.553 198 V N 3.319 123.235 119.914 0.003 0.000 2.357 198 V HA 0.271 4.391 4.120 -0.001 0.000 0.284 198 V C -0.191 175.884 176.094 -0.032 0.000 1.018 198 V CA -0.849 61.448 62.300 -0.005 0.000 0.841 198 V CB 1.275 33.096 31.823 -0.002 0.000 0.991 198 V HN 0.584 nan 8.190 nan 0.000 0.437 199 I N 5.096 125.642 120.570 -0.040 0.000 2.671 199 I HA 0.058 4.227 4.170 -0.001 0.000 0.285 199 I C 1.609 177.664 176.117 -0.103 0.000 1.148 199 I CA 0.920 62.188 61.300 -0.055 0.000 1.386 199 I CB 0.763 38.735 38.000 -0.046 0.000 1.406 199 I HN 0.875 nan 8.210 nan 0.000 0.540 200 T N 0.800 115.306 114.554 -0.080 0.000 3.018 200 T HA 0.068 4.417 4.350 -0.001 0.000 0.246 200 T C 1.009 175.667 174.700 -0.071 0.000 1.026 200 T CA -0.030 62.012 62.100 -0.097 0.000 1.081 200 T CB 0.003 68.835 68.868 -0.060 0.000 0.970 200 T HN 0.473 nan 8.240 nan 0.000 0.475 201 N N 3.490 122.163 118.700 -0.044 0.000 3.170 201 N HA 0.251 4.991 4.740 -0.001 0.000 0.305 201 N C -2.670 172.827 175.510 -0.021 0.000 1.499 201 N CA -1.577 51.456 53.050 -0.028 0.000 1.110 201 N CB 0.663 39.140 38.487 -0.016 0.000 1.390 201 N HN 0.327 nan 8.380 nan 0.000 0.508 202 P HA -0.041 nan 4.420 nan 0.000 0.266 202 P C -0.081 177.229 177.300 0.016 0.000 1.193 202 P CA 0.093 63.191 63.100 -0.004 0.000 0.770 202 P CB 0.635 32.332 31.700 -0.005 0.000 0.836 203 T N 3.609 118.178 114.554 0.026 0.000 2.776 203 T HA 0.224 4.574 4.350 -0.001 0.000 0.292 203 T C 0.246 175.004 174.700 0.097 0.000 0.921 203 T CA -0.478 61.636 62.100 0.023 0.000 1.038 203 T CB -0.802 68.048 68.868 -0.031 0.000 0.910 203 T HN 0.110 nan 8.240 nan 0.000 0.536 204 L N 5.897 127.190 121.223 0.116 0.000 2.843 204 L HA 0.430 4.770 4.340 -0.001 0.000 0.234 204 L C 0.451 177.441 176.870 0.201 0.000 1.264 204 L CA 0.019 55.013 54.840 0.256 0.000 1.052 204 L CB 0.073 42.204 42.059 0.120 0.000 1.372 204 L HN 0.701 nan 8.230 nan 0.000 0.466 205 D N 2.883 123.336 120.400 0.087 0.000 2.464 205 D HA 0.234 4.873 4.640 -0.001 0.000 0.243 205 D C -1.454 174.731 176.300 -0.192 0.000 1.104 205 D CA -1.446 52.544 54.000 -0.017 0.000 0.883 205 D CB 2.523 43.288 40.800 -0.059 0.000 1.050 205 D HN 0.050 nan 8.370 nan 0.000 0.524 206 P HA -0.274 nan 4.420 nan 0.000 0.219 206 P C 1.244 178.191 177.300 -0.589 0.000 1.151 206 P CA 1.364 64.013 63.100 -0.752 0.000 0.850 206 P CB 0.287 31.794 31.700 -0.321 0.000 0.784 207 R N -0.397 119.947 120.500 -0.260 0.000 2.052 207 R HA -0.004 4.336 4.340 -0.001 0.000 0.226 207 R C 2.250 178.456 176.300 -0.158 0.000 1.145 207 R CA 1.119 57.137 56.100 -0.137 0.000 0.952 207 R CB -1.684 28.577 30.300 -0.065 0.000 0.847 207 R HN -0.061 nan 8.270 nan 0.000 0.431 208 V N 1.466 121.269 119.914 -0.185 0.000 2.324 208 V HA -0.258 3.862 4.120 -0.001 0.000 0.250 208 V C 2.358 178.209 176.094 -0.405 0.000 1.060 208 V CA 1.906 64.073 62.300 -0.220 0.000 1.042 208 V CB -0.483 31.219 31.823 -0.201 0.000 0.650 208 V HN 0.256 nan 8.190 nan 0.000 0.450 209 I N -1.325 118.966 120.570 -0.464 0.000 2.286 209 I HA -0.117 4.052 4.170 -0.001 0.000 0.245 209 I C 2.102 178.055 176.117 -0.273 0.000 1.104 209 I CA 1.583 62.567 61.300 -0.527 0.000 1.397 209 I CB -0.516 37.095 38.000 -0.649 0.000 1.072 209 I HN 0.174 nan 8.210 nan 0.000 0.417 210 F N 0.176 119.847 119.950 -0.466 0.000 2.661 210 F HA 0.012 4.539 4.527 -0.001 0.000 0.298 210 F C 2.291 178.003 175.800 -0.147 0.000 1.137 210 F CA 0.176 57.990 58.000 -0.310 0.000 1.454 210 F CB -0.088 38.706 39.000 -0.343 0.000 1.103 210 F HN 0.143 nan 8.300 nan 0.000 0.577 211 G N -0.228 108.598 108.800 0.044 0.000 2.404 211 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.214 211 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.214 211 G C 1.248 176.260 174.900 0.186 0.000 1.189 211 G CA 0.300 45.445 45.100 0.075 0.000 0.789 211 G HN 0.302 nan 8.290 nan 0.000 0.533 212 Y N 1.360 121.676 120.300 0.026 0.000 1.929 212 Y HA -0.396 4.154 4.550 -0.001 0.000 0.247 212 Y C 2.968 178.935 175.900 0.111 0.000 1.176 212 Y CA 1.565 59.698 58.100 0.055 0.000 1.075 212 Y CB -0.641 37.867 38.460 0.079 0.000 0.907 212 Y HN 0.245 nan 8.280 nan 0.000 0.499 213 L N -0.010 121.435 121.223 0.370 0.000 2.051 213 L HA -0.253 4.087 4.340 -0.001 0.000 0.214 213 L C 2.301 179.324 176.870 0.255 0.000 1.076 213 L CA 1.860 56.962 54.840 0.437 0.000 0.758 213 L CB -1.215 41.021 42.059 0.295 0.000 0.890 213 L HN 0.394 nan 8.230 nan 0.000 0.433 214 L N -0.816 120.477 121.223 0.117 0.000 2.651 214 L HA -0.031 4.309 4.340 -0.001 0.000 0.236 214 L C 0.923 177.752 176.870 -0.069 0.000 1.173 214 L CA 1.070 55.917 54.840 0.011 0.000 0.843 214 L CB -0.170 41.892 42.059 0.006 0.000 0.964 214 L HN 0.508 nan 8.230 nan 0.000 0.454 215 K N -1.954 118.377 120.400 -0.114 0.000 2.756 215 K HA 0.241 4.560 4.320 -0.001 0.000 0.286 215 K C -0.947 175.507 176.600 -0.243 0.000 1.029 215 K CA -0.229 55.946 56.287 -0.187 0.000 0.791 215 K CB 1.407 33.849 32.500 -0.096 0.000 1.481 215 K HN -0.099 nan 8.250 nan 0.000 0.360 216 S N 0.845 116.414 115.700 -0.218 0.000 3.471 216 S HA -0.075 4.395 4.470 -0.001 0.000 0.577 216 S C -2.278 172.135 174.600 -0.312 0.000 0.626 216 S CA 0.576 58.650 58.200 -0.211 0.000 1.399 216 S CB -0.483 62.614 63.200 -0.173 0.000 0.984 216 S HN 0.554 nan 8.310 nan 0.000 0.905 217 P HA 0.274 nan 4.420 nan 0.000 0.228 217 P C 0.415 177.384 177.300 -0.552 0.000 1.132 217 P CA 0.309 63.097 63.100 -0.520 0.000 0.922 217 P CB 0.370 31.699 31.700 -0.619 0.000 0.943 218 F N 0.320 120.191 119.950 -0.132 0.000 2.906 218 F HA 0.508 5.035 4.527 -0.001 0.000 0.191 218 F C 2.645 178.364 175.800 -0.135 0.000 1.351 218 F CA 0.583 58.521 58.000 -0.105 0.000 0.928 218 F CB -1.056 37.898 39.000 -0.075 0.000 2.092 218 F HN -0.238 nan 8.300 nan 0.000 0.523 219 G N -0.150 108.765 108.800 0.192 0.000 2.418 219 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.217 219 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.217 219 G C 1.782 176.634 174.900 -0.081 0.000 1.158 219 G CA 0.920 46.031 45.100 0.019 0.000 0.771 219 G HN 0.748 nan 8.290 nan 0.000 0.545 220 G N -0.306 108.466 108.800 -0.046 0.000 2.553 220 G HA2 0.002 3.962 3.960 -0.001 0.000 0.218 220 G HA3 0.002 3.962 3.960 -0.001 0.000 0.218 220 G C 0.768 175.558 174.900 -0.183 0.000 1.195 220 G CA 1.359 46.392 45.100 -0.111 0.000 0.779 220 G HN 0.454 nan 8.290 nan 0.000 0.577 221 E N -2.152 117.949 120.200 -0.165 0.000 2.449 221 E HA 0.504 4.853 4.350 -0.001 0.000 0.278 221 E C -0.586 175.887 176.600 -0.211 0.000 1.059 221 E CA -0.375 55.898 56.400 -0.212 0.000 0.854 221 E CB 0.875 30.449 29.700 -0.211 0.000 1.465 221 E HN 0.237 nan 8.360 nan 0.000 0.462 222 G N -0.206 108.455 108.800 -0.231 0.000 2.420 222 G HA2 0.266 4.226 3.960 -0.001 0.000 0.331 222 G HA3 0.266 4.226 3.960 -0.001 0.000 0.331 222 G C 0.302 175.152 174.900 -0.082 0.000 1.168 222 G CA -0.513 44.479 45.100 -0.180 0.000 0.936 222 G HN 0.384 nan 8.290 nan 0.000 0.479 223 W N 1.637 122.827 121.300 -0.182 0.000 2.297 223 W HA -0.257 4.403 4.660 -0.001 0.000 0.343 223 W C 1.763 178.226 176.519 -0.094 0.000 1.393 223 W CA 3.056 60.335 57.345 -0.110 0.000 1.240 223 W CB -0.078 29.346 29.460 -0.061 0.000 1.092 223 W HN 0.486 nan 8.180 nan 0.000 0.476 224 I N -2.720 118.013 120.570 0.271 0.000 4.439 224 I HA 0.073 4.243 4.170 -0.001 0.000 0.331 224 I C 1.473 177.579 176.117 -0.018 0.000 1.345 224 I CA 0.254 61.670 61.300 0.193 0.000 1.193 224 I CB -1.324 36.904 38.000 0.379 0.000 1.221 224 I HN -0.180 nan 8.210 nan 0.000 0.429 225 V N 2.493 122.198 119.914 -0.349 0.000 3.026 225 V HA -0.100 4.019 4.120 -0.001 0.000 0.265 225 V C 1.485 177.301 176.094 -0.464 0.000 1.121 225 V CA 1.748 63.505 62.300 -0.905 0.000 1.142 225 V CB -1.034 30.461 31.823 -0.546 0.000 0.730 225 V HN 0.661 nan 8.190 nan 0.000 0.503 226 S N 1.211 116.715 115.700 -0.326 0.000 3.170 226 S HA 0.455 4.925 4.470 -0.001 0.000 0.257 226 S C -0.449 173.929 174.600 -0.369 0.000 1.284 226 S CA -0.575 57.435 58.200 -0.317 0.000 0.973 226 S CB 0.490 63.481 63.200 -0.348 0.000 1.330 226 S HN 0.249 nan 8.310 nan 0.000 0.493 227 V N 1.786 121.599 119.914 -0.169 0.000 2.284 227 V HA 0.455 4.575 4.120 -0.001 0.000 0.274 227 V C 1.064 177.078 176.094 -0.132 0.000 1.023 227 V CA -0.974 61.292 62.300 -0.057 0.000 0.808 227 V CB 0.081 32.012 31.823 0.181 0.000 1.035 227 V HN 0.561 nan 8.190 nan 0.000 0.445 228 N N 4.889 123.460 118.700 -0.216 0.000 1.997 228 N HA -0.176 4.564 4.740 -0.001 0.000 0.198 228 N C 0.789 175.932 175.510 -0.612 0.000 1.070 228 N CA 2.364 55.138 53.050 -0.460 0.000 0.864 228 N CB -0.170 38.112 38.487 -0.341 0.000 1.066 228 N HN 0.995 nan 8.380 nan 0.000 0.425 229 N N -0.294 118.198 118.700 -0.347 0.000 2.489 229 N HA 0.130 4.870 4.740 -0.001 0.000 0.284 229 N C 0.105 175.550 175.510 -0.108 0.000 1.158 229 N CA -0.548 52.332 53.050 -0.283 0.000 0.965 229 N CB 0.623 39.005 38.487 -0.175 0.000 1.195 229 N HN 0.213 nan 8.380 nan 0.000 0.506 230 L N -0.339 120.845 121.223 -0.065 0.000 2.610 230 L HA 0.102 4.442 4.340 -0.001 0.000 0.232 230 L C 1.046 177.926 176.870 0.016 0.000 1.149 230 L CA 1.130 55.976 54.840 0.011 0.000 0.872 230 L CB -0.843 41.242 42.059 0.043 0.000 0.992 230 L HN 0.698 nan 8.230 nan 0.000 0.447 231 E N -2.031 118.169 120.200 -0.000 0.000 2.290 231 E HA -0.044 4.306 4.350 -0.001 0.000 0.197 231 E C 1.130 177.736 176.600 0.011 0.000 0.948 231 E CA 0.434 56.835 56.400 0.003 0.000 0.895 231 E CB -0.307 29.386 29.700 -0.012 0.000 0.865 231 E HN 0.341 nan 8.360 nan 0.000 0.486 232 D N 1.389 121.790 120.400 0.001 0.000 2.309 232 D HA -0.101 4.538 4.640 -0.001 0.000 0.212 232 D C 1.819 178.139 176.300 0.034 0.000 0.968 232 D CA 0.534 54.515 54.000 -0.032 0.000 0.882 232 D CB 0.245 41.040 40.800 -0.009 0.000 0.918 232 D HN 0.100 nan 8.370 nan 0.000 0.503 233 V N -0.749 119.223 119.914 0.096 0.000 2.403 233 V HA -0.110 4.010 4.120 -0.001 0.000 0.239 233 V C 2.070 178.276 176.094 0.186 0.000 1.041 233 V CA 0.808 63.211 62.300 0.172 0.000 1.051 233 V CB -0.140 31.780 31.823 0.162 0.000 0.704 233 V HN 0.000 nan 8.190 nan 0.000 0.472 234 V N 1.595 121.567 119.914 0.097 0.000 2.233 234 V HA -0.135 3.985 4.120 -0.001 0.000 0.247 234 V C 2.797 178.955 176.094 0.107 0.000 1.050 234 V CA 2.325 64.668 62.300 0.072 0.000 1.010 234 V CB -1.790 30.039 31.823 0.011 0.000 0.637 234 V HN 0.637 nan 8.190 nan 0.000 0.444 235 G N -0.702 108.146 108.800 0.079 0.000 2.564 235 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.216 235 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.216 235 G C 1.288 176.310 174.900 0.203 0.000 1.124 235 G CA 1.028 46.189 45.100 0.102 0.000 0.764 235 G HN 0.646 nan 8.290 nan 0.000 0.550 236 G N -0.991 107.921 108.800 0.186 0.000 2.727 236 G HA2 0.070 4.030 3.960 -0.001 0.000 0.203 236 G HA3 0.070 4.030 3.960 -0.001 0.000 0.203 236 G C 1.268 176.312 174.900 0.240 0.000 1.117 236 G CA 0.239 45.467 45.100 0.213 0.000 0.817 236 G HN 0.436 nan 8.290 nan 0.000 0.553 237 H N 0.590 119.729 119.070 0.116 0.000 2.492 237 H HA 0.019 4.574 4.556 -0.001 0.000 0.296 237 H C 2.425 177.815 175.328 0.102 0.000 1.095 237 H CA 1.288 57.394 56.048 0.098 0.000 1.281 237 H CB -0.002 29.795 29.762 0.059 0.000 1.374 237 H HN 0.328 nan 8.280 nan 0.000 0.545 238 I N -1.432 119.257 120.570 0.199 0.000 2.202 238 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 238 I C 1.680 177.824 176.117 0.045 0.000 1.091 238 I CA 1.029 62.380 61.300 0.084 0.000 1.368 238 I CB -0.349 37.660 38.000 0.015 0.000 1.058 238 I HN 0.358 nan 8.210 nan 0.000 0.410 239 W N 0.487 121.781 121.300 -0.010 0.000 2.421 239 W HA -0.190 4.470 4.660 -0.001 0.000 0.270 239 W C 2.321 178.857 176.519 0.028 0.000 1.233 239 W CA 0.808 58.138 57.345 -0.027 0.000 1.226 239 W CB -0.158 29.253 29.460 -0.083 0.000 1.121 239 W HN 0.168 nan 8.180 nan 0.000 0.579 240 I N -0.542 120.164 120.570 0.227 0.000 2.628 240 I HA 0.161 4.331 4.170 -0.001 0.000 0.255 240 I C 2.432 178.606 176.117 0.095 0.000 1.119 240 I CA 1.674 63.059 61.300 0.141 0.000 1.448 240 I CB -1.014 37.005 38.000 0.032 0.000 1.133 240 I HN -0.097 nan 8.210 nan 0.000 0.438 241 G N 0.722 109.572 108.800 0.082 0.000 2.527 241 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.219 241 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.219 241 G C 1.469 176.399 174.900 0.050 0.000 1.117 241 G CA 1.204 46.346 45.100 0.070 0.000 0.759 241 G HN 0.453 nan 8.290 nan 0.000 0.556 242 L N -0.587 120.658 121.223 0.037 0.000 2.265 242 L HA 0.251 4.591 4.340 -0.001 0.000 0.195 242 L C 2.663 179.563 176.870 0.050 0.000 1.083 242 L CA -0.019 54.829 54.840 0.013 0.000 0.798 242 L CB -0.471 41.553 42.059 -0.058 0.000 0.989 242 L HN 0.056 nan 8.230 nan 0.000 0.472 243 I N 1.148 121.773 120.570 0.090 0.000 2.103 243 I HA -0.453 3.717 4.170 -0.001 0.000 0.241 243 I C 2.796 178.963 176.117 0.084 0.000 1.036 243 I CA 2.101 63.469 61.300 0.113 0.000 1.300 243 I CB -0.629 37.473 38.000 0.171 0.000 1.010 243 I HN 0.557 nan 8.210 nan 0.000 0.406 244 C N -0.179 119.173 119.300 0.087 0.000 2.432 244 C HA -0.022 4.438 4.460 -0.001 0.000 0.282 244 C C 2.602 177.649 174.990 0.095 0.000 1.388 244 C CA -0.389 58.684 59.018 0.092 0.000 1.777 244 C CB -1.211 26.584 27.740 0.091 0.000 1.882 244 C HN 0.434 nan 8.230 nan 0.000 0.520 245 I N 2.480 123.098 120.570 0.080 0.000 2.162 245 I HA -0.054 4.116 4.170 -0.001 0.000 0.238 245 I C 2.855 179.014 176.117 0.071 0.000 1.076 245 I CA 1.935 63.280 61.300 0.074 0.000 1.353 245 I CB -1.511 36.523 38.000 0.056 0.000 1.063 245 I HN 0.333 nan 8.210 nan 0.000 0.408 246 A N 0.344 123.200 122.820 0.060 0.000 2.259 246 A HA 0.016 4.335 4.320 -0.001 0.000 0.212 246 A C 2.216 179.852 177.584 0.086 0.000 1.178 246 A CA 1.292 53.366 52.037 0.062 0.000 0.734 246 A CB -1.114 17.913 19.000 0.044 0.000 0.774 246 A HN 0.490 nan 8.150 nan 0.000 0.481 247 G N -0.699 108.157 108.800 0.092 0.000 2.459 247 G HA2 0.189 4.149 3.960 -0.001 0.000 0.213 247 G HA3 0.189 4.149 3.960 -0.001 0.000 0.213 247 G C 1.406 176.409 174.900 0.171 0.000 1.155 247 G CA 0.913 46.089 45.100 0.125 0.000 0.811 247 G HN 0.559 nan 8.290 nan 0.000 0.534 248 G N 1.377 110.242 108.800 0.109 0.000 2.404 248 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.215 248 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.215 248 G C 1.408 176.291 174.900 -0.028 0.000 1.174 248 G CA 0.576 45.688 45.100 0.021 0.000 0.780 248 G HN 0.288 nan 8.290 nan 0.000 0.537 249 I N 0.079 120.665 120.570 0.027 0.000 3.294 249 I HA -0.004 4.166 4.170 -0.001 0.000 0.287 249 I C 1.670 177.808 176.117 0.034 0.000 1.328 249 I CA -0.102 61.207 61.300 0.015 0.000 1.375 249 I CB -0.279 37.747 38.000 0.043 0.000 1.045 249 I HN 0.536 nan 8.210 nan 0.000 0.522 250 W N -0.866 120.347 121.300 -0.144 0.000 3.638 250 W HA 0.040 4.700 4.660 -0.001 0.000 0.226 250 W C 1.998 178.359 176.519 -0.263 0.000 1.065 250 W CA 0.416 57.633 57.345 -0.214 0.000 1.751 250 W CB -0.074 29.223 29.460 -0.271 0.000 0.873 250 W HN 0.089 nan 8.180 nan 0.000 0.786 251 H N 1.026 120.133 119.070 0.062 0.000 2.448 251 H HA 0.075 4.631 4.556 -0.001 0.000 0.292 251 H C 2.241 177.435 175.328 -0.224 0.000 1.035 251 H CA 1.772 57.794 56.048 -0.042 0.000 1.349 251 H CB 0.045 29.847 29.762 0.067 0.000 1.425 251 H HN 0.166 nan 8.280 nan 0.000 0.539 252 I N 0.626 121.073 120.570 -0.205 0.000 2.163 252 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 252 I C 2.412 178.369 176.117 -0.267 0.000 1.081 252 I CA 1.015 62.057 61.300 -0.429 0.000 1.353 252 I CB -0.176 37.421 38.000 -0.672 0.000 1.054 252 I HN 0.087 nan 8.210 nan 0.000 0.407 253 L N 0.089 121.160 121.223 -0.254 0.000 2.622 253 L HA 0.063 4.403 4.340 -0.001 0.000 0.233 253 L C -0.186 176.468 176.870 -0.360 0.000 1.156 253 L CA 0.836 55.526 54.840 -0.251 0.000 0.866 253 L CB -0.076 41.853 42.059 -0.217 0.000 0.980 253 L HN 0.201 nan 8.230 nan 0.000 0.448 254 T N -1.696 112.605 114.554 -0.421 0.000 2.932 254 T HA 0.200 4.550 4.350 -0.001 0.000 0.318 254 T C -0.651 173.883 174.700 -0.277 0.000 1.265 254 T CA -0.460 61.349 62.100 -0.484 0.000 1.036 254 T CB 2.020 70.280 68.868 -1.013 0.000 1.209 254 T HN -0.087 nan 8.240 nan 0.000 0.484 255 T N 2.412 116.842 114.554 -0.208 0.000 2.928 255 T HA 0.546 4.895 4.350 -0.001 0.000 0.284 255 T C -2.321 172.346 174.700 -0.054 0.000 1.008 255 T CA -1.737 60.297 62.100 -0.110 0.000 1.057 255 T CB 0.252 69.055 68.868 -0.108 0.000 1.018 255 T HN 0.246 nan 8.240 nan 0.000 0.493 256 P HA -0.064 nan 4.420 nan 0.000 0.272 256 P C -0.269 177.091 177.300 0.100 0.000 1.194 256 P CA 0.059 63.204 63.100 0.075 0.000 0.777 256 P CB 0.237 31.944 31.700 0.012 0.000 0.814 257 F N 1.405 121.262 119.950 -0.155 0.000 2.270 257 F HA 0.407 4.933 4.527 -0.001 0.000 0.189 257 F C 1.879 177.546 175.800 -0.221 0.000 0.694 257 F CA 0.820 58.709 58.000 -0.185 0.000 1.083 257 F CB -0.841 38.017 39.000 -0.237 0.000 2.229 257 F HN 0.333 nan 8.300 nan 0.000 0.686 258 G N -1.203 107.247 108.800 -0.582 0.000 2.781 258 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.208 258 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.208 258 G C 0.942 175.747 174.900 -0.158 0.000 1.099 258 G CA 0.398 45.283 45.100 -0.358 0.000 0.776 258 G HN 0.616 nan 8.290 nan 0.000 0.532 259 W N 0.304 121.606 121.300 0.004 0.000 2.726 259 W HA 0.378 5.038 4.660 -0.001 0.000 0.285 259 W C 2.141 178.780 176.519 0.200 0.000 1.110 259 W CA 0.645 58.038 57.345 0.080 0.000 1.579 259 W CB -1.003 28.500 29.460 0.073 0.000 1.118 259 W HN 0.169 nan 8.180 nan 0.000 0.556 260 A N 1.923 124.748 122.820 0.007 0.000 2.194 260 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 260 A C 2.125 179.977 177.584 0.447 0.000 1.162 260 A CA 1.434 53.656 52.037 0.309 0.000 0.674 260 A CB -0.640 18.357 19.000 -0.004 0.000 0.789 260 A HN 0.150 nan 8.150 nan 0.000 0.470 261 R N 0.898 121.573 120.500 0.292 0.000 2.097 261 R HA -0.162 4.178 4.340 -0.001 0.000 0.236 261 R C 1.279 177.886 176.300 0.512 0.000 1.135 261 R CA 1.614 57.944 56.100 0.383 0.000 0.934 261 R CB -1.057 29.331 30.300 0.146 0.000 0.846 261 R HN 0.849 nan 8.270 nan 0.000 0.431 262 R N 1.318 122.007 120.500 0.315 0.000 2.784 262 R HA 0.382 4.722 4.340 -0.001 0.000 0.266 262 R C 0.283 176.716 176.300 0.221 0.000 1.044 262 R CA 0.360 56.603 56.100 0.239 0.000 1.151 262 R CB 0.222 30.621 30.300 0.165 0.000 1.037 262 R HN 0.276 nan 8.270 nan 0.000 0.478 263 A N 0.423 123.301 122.820 0.097 0.000 6.702 263 A HA -0.172 4.148 4.320 -0.001 0.000 0.279 263 A C 0.079 177.666 177.584 0.005 0.000 2.141 263 A CA 0.428 52.413 52.037 -0.087 0.000 0.658 263 A CB -1.416 17.407 19.000 -0.295 0.000 1.332 263 A HN 1.125 nan 8.150 nan 0.000 0.388 264 F N -2.712 117.201 119.950 -0.063 0.000 2.983 264 F HA -0.163 4.364 4.527 -0.001 0.000 0.288 264 F C 0.926 176.453 175.800 -0.455 0.000 0.980 264 F CA 0.636 58.537 58.000 -0.165 0.000 0.965 264 F CB -1.851 36.987 39.000 -0.270 0.000 0.967 264 F HN 0.601 nan 8.300 nan 0.000 0.800 265 I N -0.196 120.365 120.570 -0.015 0.000 2.826 265 I HA -0.205 3.965 4.170 -0.001 0.000 0.295 265 I C 1.001 176.878 176.117 -0.401 0.000 1.213 265 I CA 0.642 61.877 61.300 -0.108 0.000 1.436 265 I CB 0.254 38.236 38.000 -0.030 0.000 1.348 265 I HN 0.387 nan 8.210 nan 0.000 0.570 266 W N 5.118 126.334 121.300 -0.141 0.000 3.040 266 W HA 0.209 4.868 4.660 -0.001 0.000 0.444 266 W C 1.169 177.399 176.519 -0.481 0.000 0.793 266 W CA -0.297 56.892 57.345 -0.260 0.000 2.104 266 W CB -0.237 29.279 29.460 0.094 0.000 1.060 266 W HN 0.403 nan 8.180 nan 0.000 0.842 267 S N 0.064 115.409 115.700 -0.593 0.000 2.632 267 S HA 0.481 4.950 4.470 -0.001 0.000 0.267 267 S C 1.563 175.642 174.600 -0.868 0.000 1.276 267 S CA 0.147 58.058 58.200 -0.483 0.000 0.998 267 S CB 1.166 64.138 63.200 -0.379 0.000 0.953 267 S HN 0.340 nan 8.310 nan 0.000 0.547 268 G N 1.406 109.791 108.800 -0.692 0.000 2.414 268 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.215 268 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.215 268 G C 1.183 175.420 174.900 -1.105 0.000 1.188 268 G CA 0.964 45.089 45.100 -1.625 0.000 0.783 268 G HN 0.873 nan 8.290 nan 0.000 0.537 269 E N 0.620 120.352 120.200 -0.781 0.000 2.033 269 E HA -0.193 4.156 4.350 -0.001 0.000 0.199 269 E C 2.786 179.111 176.600 -0.459 0.000 1.011 269 E CA 1.438 57.517 56.400 -0.536 0.000 0.815 269 E CB -0.385 29.087 29.700 -0.380 0.000 0.755 269 E HN 0.285 nan 8.360 nan 0.000 0.451 270 A N 0.403 122.940 122.820 -0.470 0.000 1.915 270 A HA -0.255 4.065 4.320 -0.001 0.000 0.220 270 A C 2.041 179.395 177.584 -0.383 0.000 1.198 270 A CA 2.074 53.901 52.037 -0.349 0.000 0.647 270 A CB -1.383 17.347 19.000 -0.450 0.000 0.825 270 A HN 0.534 nan 8.150 nan 0.000 0.456 271 Y N -0.773 119.184 120.300 -0.572 0.000 2.228 271 Y HA -0.213 4.337 4.550 -0.001 0.000 0.285 271 Y C 2.230 178.011 175.900 -0.199 0.000 1.178 271 Y CA 1.131 58.934 58.100 -0.495 0.000 1.202 271 Y CB -0.929 37.282 38.460 -0.414 0.000 0.974 271 Y HN 0.363 nan 8.280 nan 0.000 0.527 272 L N 0.066 121.233 121.223 -0.093 0.000 2.017 272 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 272 L C 2.502 179.387 176.870 0.024 0.000 1.073 272 L CA 2.277 57.070 54.840 -0.078 0.000 0.745 272 L CB -1.281 40.637 42.059 -0.234 0.000 0.894 272 L HN 0.298 nan 8.230 nan 0.000 0.432 273 S N -1.603 114.134 115.700 0.062 0.000 2.338 273 S HA -0.229 4.241 4.470 -0.001 0.000 0.218 273 S C 2.056 176.740 174.600 0.139 0.000 1.032 273 S CA 1.087 59.336 58.200 0.082 0.000 0.999 273 S CB -1.278 61.898 63.200 -0.040 0.000 0.905 273 S HN 0.451 nan 8.310 nan 0.000 0.439 274 Y N 2.716 122.975 120.300 -0.068 0.000 2.062 274 Y HA -0.176 4.373 4.550 -0.001 0.000 0.273 274 Y C 3.046 178.972 175.900 0.043 0.000 1.206 274 Y CA 1.247 59.347 58.100 -0.001 0.000 1.125 274 Y CB -1.172 37.295 38.460 0.012 0.000 0.951 274 Y HN 0.316 nan 8.280 nan 0.000 0.501 275 S N -0.577 115.256 115.700 0.222 0.000 2.593 275 S HA 0.060 4.530 4.470 -0.001 0.000 0.217 275 S C 1.834 176.508 174.600 0.124 0.000 0.966 275 S CA 0.177 58.455 58.200 0.131 0.000 0.914 275 S CB -0.156 63.090 63.200 0.076 0.000 0.776 275 S HN 0.381 nan 8.310 nan 0.000 0.523 276 L N 1.521 122.830 121.223 0.143 0.000 2.056 276 L HA 0.205 4.544 4.340 -0.001 0.000 0.202 276 L C 2.253 179.265 176.870 0.236 0.000 1.086 276 L CA 1.053 55.983 54.840 0.150 0.000 0.758 276 L CB -1.029 41.086 42.059 0.094 0.000 0.912 276 L HN 0.364 nan 8.230 nan 0.000 0.446 277 G N -0.776 108.217 108.800 0.321 0.000 2.601 277 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.214 277 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.214 277 G C 1.302 176.321 174.900 0.198 0.000 1.132 277 G CA 0.827 46.120 45.100 0.322 0.000 0.761 277 G HN 0.618 nan 8.290 nan 0.000 0.550 278 A N 0.574 123.503 122.820 0.181 0.000 1.835 278 A HA 0.197 4.517 4.320 -0.001 0.000 0.213 278 A C 2.343 179.988 177.584 0.101 0.000 1.210 278 A CA 0.891 52.997 52.037 0.116 0.000 0.605 278 A CB -0.418 18.641 19.000 0.099 0.000 0.860 278 A HN 0.301 nan 8.150 nan 0.000 0.447 279 L N -0.141 121.159 121.223 0.128 0.000 2.051 279 L HA -0.251 4.088 4.340 -0.001 0.000 0.214 279 L C 2.896 179.780 176.870 0.023 0.000 1.076 279 L CA 1.676 56.566 54.840 0.083 0.000 0.758 279 L CB -0.589 41.579 42.059 0.181 0.000 0.890 279 L HN 0.516 nan 8.230 nan 0.000 0.433 280 S N -0.122 115.664 115.700 0.144 0.000 2.365 280 S HA -0.303 4.166 4.470 -0.001 0.000 0.225 280 S C 2.045 176.722 174.600 0.128 0.000 1.039 280 S CA 2.034 60.293 58.200 0.099 0.000 1.033 280 S CB -0.242 63.111 63.200 0.256 0.000 0.887 280 S HN 0.432 nan 8.310 nan 0.000 0.447 281 M N -0.098 119.604 119.600 0.170 0.000 2.213 281 M HA -0.086 4.394 4.480 -0.001 0.000 0.263 281 M C 1.992 178.341 176.300 0.082 0.000 1.062 281 M CA 1.641 57.042 55.300 0.168 0.000 1.105 281 M CB -0.176 32.454 32.600 0.051 0.000 1.385 281 M HN 0.396 nan 8.290 nan 0.000 0.417 282 M N -0.571 119.031 119.600 0.003 0.000 2.200 282 M HA -0.001 4.479 4.480 -0.001 0.000 0.265 282 M C 2.175 178.433 176.300 -0.070 0.000 1.066 282 M CA 1.464 56.743 55.300 -0.034 0.000 1.127 282 M CB -0.630 31.944 32.600 -0.043 0.000 1.379 282 M HN 0.511 nan 8.290 nan 0.000 0.420 283 G N 0.010 108.683 108.800 -0.213 0.000 2.418 283 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 283 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 283 G C 1.148 175.876 174.900 -0.286 0.000 1.158 283 G CA 0.701 45.603 45.100 -0.330 0.000 0.771 283 G HN 0.257 nan 8.290 nan 0.000 0.545 284 F N 0.497 120.368 119.950 -0.130 0.000 2.039 284 F HA 0.105 4.631 4.527 -0.001 0.000 0.294 284 F C 2.365 178.147 175.800 -0.030 0.000 1.130 284 F CA 0.763 58.667 58.000 -0.160 0.000 1.189 284 F CB -0.790 38.092 39.000 -0.196 0.000 0.983 284 F HN 0.078 nan 8.300 nan 0.000 0.471 285 I N -0.365 120.309 120.570 0.173 0.000 3.102 285 I HA -0.221 3.948 4.170 -0.001 0.000 0.278 285 I C 1.757 178.035 176.117 0.267 0.000 1.316 285 I CA 0.786 62.178 61.300 0.154 0.000 1.425 285 I CB -0.285 37.715 38.000 -0.001 0.000 1.073 285 I HN 0.158 nan 8.210 nan 0.000 0.503 286 A N -0.192 122.747 122.820 0.199 0.000 1.982 286 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 286 A C 2.076 179.803 177.584 0.240 0.000 1.457 286 A CA 1.122 53.310 52.037 0.252 0.000 0.654 286 A CB -1.030 18.099 19.000 0.215 0.000 1.150 286 A HN 0.323 nan 8.150 nan 0.000 0.509 287 T N 0.014 114.648 114.554 0.133 0.000 2.795 287 T HA -0.266 4.084 4.350 -0.001 0.000 0.266 287 T C 1.774 176.528 174.700 0.091 0.000 1.056 287 T CA 1.775 63.904 62.100 0.048 0.000 1.141 287 T CB -0.831 68.055 68.868 0.031 0.000 0.840 287 T HN 0.554 nan 8.240 nan 0.000 0.493 288 C N -0.118 119.302 119.300 0.199 0.000 2.486 288 C HA 0.125 4.585 4.460 -0.001 0.000 0.279 288 C C 2.241 177.392 174.990 0.269 0.000 1.302 288 C CA -0.333 58.854 59.018 0.282 0.000 1.720 288 C CB -1.404 26.532 27.740 0.326 0.000 2.030 288 C HN 0.531 nan 8.230 nan 0.000 0.490 289 F N 0.794 120.860 119.950 0.193 0.000 2.120 289 F HA -0.209 4.318 4.527 -0.001 0.000 0.300 289 F C 2.519 178.268 175.800 -0.085 0.000 1.095 289 F CA 2.120 60.252 58.000 0.220 0.000 1.249 289 F CB -0.507 38.721 39.000 0.380 0.000 0.995 289 F HN 0.091 nan 8.300 nan 0.000 0.480 290 V N -0.364 119.361 119.914 -0.316 0.000 2.453 290 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 290 V C 2.008 177.901 176.094 -0.335 0.000 1.048 290 V CA 1.784 63.537 62.300 -0.912 0.000 1.049 290 V CB -0.495 30.869 31.823 -0.765 0.000 0.672 290 V HN 0.613 nan 8.190 nan 0.000 0.457 291 W N -0.832 120.220 121.300 -0.413 0.000 2.388 291 W HA -0.188 4.471 4.660 -0.001 0.000 0.294 291 W C 1.887 178.032 176.519 -0.624 0.000 1.212 291 W CA 1.582 58.597 57.345 -0.550 0.000 1.271 291 W CB -0.030 28.994 29.460 -0.726 0.000 1.126 291 W HN 0.405 nan 8.180 nan 0.000 0.535 292 F N -0.841 119.085 119.950 -0.040 0.000 2.532 292 F HA 0.133 4.660 4.527 -0.001 0.000 0.278 292 F C 1.165 176.940 175.800 -0.042 0.000 0.975 292 F CA 0.002 57.938 58.000 -0.105 0.000 1.292 292 F CB -1.515 37.452 39.000 -0.054 0.000 1.112 292 F HN -0.420 nan 8.300 nan 0.000 0.703 293 N N 2.243 121.069 118.700 0.211 0.000 2.219 293 N HA -0.169 4.571 4.740 -0.001 0.000 0.263 293 N C 0.716 176.411 175.510 0.307 0.000 1.269 293 N CA 0.373 53.579 53.050 0.259 0.000 0.831 293 N CB 0.353 39.132 38.487 0.486 0.000 1.059 293 N HN 0.151 nan 8.380 nan 0.000 0.475 294 N N 1.771 120.651 118.700 0.300 0.000 2.439 294 N HA -0.057 4.682 4.740 -0.001 0.000 0.176 294 N C 1.225 176.981 175.510 0.410 0.000 1.029 294 N CA 1.287 54.539 53.050 0.337 0.000 0.886 294 N CB 0.045 38.747 38.487 0.358 0.000 1.057 294 N HN 0.706 nan 8.380 nan 0.000 0.437 295 T N -0.399 114.401 114.554 0.410 0.000 2.697 295 T HA -0.074 4.275 4.350 -0.001 0.000 0.244 295 T C 2.000 176.882 174.700 0.303 0.000 1.090 295 T CA 2.016 64.346 62.100 0.383 0.000 1.255 295 T CB -1.283 67.722 68.868 0.228 0.000 0.931 295 T HN -0.064 nan 8.240 nan 0.000 0.406 296 V N -1.593 118.454 119.914 0.222 0.000 3.099 296 V HA -0.029 4.091 4.120 -0.001 0.000 0.269 296 V C 0.827 176.869 176.094 -0.086 0.000 1.150 296 V CA 0.963 63.285 62.300 0.036 0.000 1.165 296 V CB -1.864 29.897 31.823 -0.103 0.000 0.756 296 V HN 0.608 nan 8.190 nan 0.000 0.527 297 Y N 0.953 121.440 120.300 0.311 0.000 2.577 297 Y HA 0.445 4.995 4.550 -0.001 0.000 0.307 297 Y C -2.219 173.973 175.900 0.486 0.000 0.940 297 Y CA -3.509 54.822 58.100 0.386 0.000 1.132 297 Y CB 0.314 38.801 38.460 0.045 0.000 1.184 297 Y HN 0.204 nan 8.280 nan 0.000 0.611 298 P HA -0.135 nan 4.420 nan 0.000 0.261 298 P C 0.631 178.050 177.300 0.199 0.000 1.140 298 P CA 0.914 64.105 63.100 0.152 0.000 0.757 298 P CB 1.187 32.678 31.700 -0.347 0.000 0.735 299 S N 2.451 118.251 115.700 0.168 0.000 2.447 299 S HA -0.146 4.323 4.470 -0.001 0.000 0.233 299 S C 1.453 176.213 174.600 0.266 0.000 1.006 299 S CA 1.365 59.667 58.200 0.170 0.000 0.957 299 S CB -0.362 62.825 63.200 -0.022 0.000 0.773 299 S HN 0.564 nan 8.310 nan 0.000 0.507 300 E N 0.573 120.847 120.200 0.124 0.000 2.208 300 E HA 0.000 4.350 4.350 -0.001 0.000 0.193 300 E C 1.136 177.852 176.600 0.194 0.000 0.988 300 E CA 0.887 57.363 56.400 0.127 0.000 0.828 300 E CB -0.126 29.503 29.700 -0.119 0.000 0.763 300 E HN 0.475 nan 8.360 nan 0.000 0.478 301 F N -1.292 118.645 119.950 -0.021 0.000 2.383 301 F HA 0.176 4.703 4.527 -0.001 0.000 0.287 301 F C 0.938 176.693 175.800 -0.075 0.000 1.069 301 F CA -0.013 57.864 58.000 -0.205 0.000 1.402 301 F CB -0.693 37.989 39.000 -0.530 0.000 1.116 301 F HN -0.072 nan 8.300 nan 0.000 0.549 302 Y N -0.444 120.119 120.300 0.438 0.000 3.037 302 Y HA 0.610 5.160 4.550 -0.001 0.000 0.429 302 Y C 1.473 177.587 175.900 0.357 0.000 1.246 302 Y CA -0.756 57.572 58.100 0.380 0.000 1.543 302 Y CB -0.850 37.786 38.460 0.294 0.000 1.485 302 Y HN -0.151 nan 8.280 nan 0.000 0.825 303 G N -0.406 108.605 108.800 0.352 0.000 2.938 303 G HA2 0.525 4.485 3.960 -0.001 0.000 0.258 303 G HA3 0.525 4.485 3.960 -0.001 0.000 0.258 303 G C -2.856 172.012 174.900 -0.055 0.000 1.356 303 G CA -1.751 43.344 45.100 -0.009 0.000 1.052 303 G HN 0.230 nan 8.290 nan 0.000 0.550 304 P HA 0.203 nan 4.420 nan 0.000 0.297 304 P C 0.059 177.175 177.300 -0.306 0.000 1.342 304 P CA -0.069 62.856 63.100 -0.291 0.000 0.801 304 P CB 1.105 32.682 31.700 -0.204 0.000 0.920 305 T N 3.067 117.434 114.554 -0.313 0.000 2.903 305 T HA 0.011 4.361 4.350 -0.001 0.000 0.299 305 T C 2.005 176.325 174.700 -0.633 0.000 1.041 305 T CA 1.117 62.952 62.100 -0.443 0.000 1.138 305 T CB -0.241 68.460 68.868 -0.279 0.000 1.040 305 T HN 0.552 nan 8.240 nan 0.000 0.524 306 G N 6.994 115.236 108.800 -0.930 0.000 2.802 306 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.222 306 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.222 306 G C -0.870 173.447 174.900 -0.972 0.000 1.248 306 G CA 1.288 45.838 45.100 -0.916 0.000 0.787 306 G HN 0.676 nan 8.290 nan 0.000 0.643 307 P HA -0.134 nan 4.420 nan 0.000 0.217 307 P C 1.651 178.314 177.300 -1.062 0.000 1.158 307 P CA 1.815 64.022 63.100 -1.488 0.000 0.887 307 P CB -0.135 31.184 31.700 -0.635 0.000 0.792 308 E N -0.847 118.672 120.200 -1.135 0.000 2.130 308 E HA -0.257 4.093 4.350 -0.001 0.000 0.196 308 E C 1.871 178.149 176.600 -0.537 0.000 0.998 308 E CA 1.293 56.949 56.400 -1.239 0.000 0.806 308 E CB -0.486 28.753 29.700 -0.768 0.000 0.738 308 E HN 0.105 nan 8.360 nan 0.000 0.459 309 A N 0.299 122.847 122.820 -0.452 0.000 1.858 309 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 309 A C 2.323 179.808 177.584 -0.165 0.000 1.190 309 A CA 1.835 53.735 52.037 -0.230 0.000 0.617 309 A CB -0.995 17.881 19.000 -0.208 0.000 0.827 309 A HN 0.331 nan 8.150 nan 0.000 0.443 310 S N -0.940 114.636 115.700 -0.207 0.000 2.387 310 S HA -0.217 4.253 4.470 -0.001 0.000 0.230 310 S C 2.114 176.725 174.600 0.017 0.000 1.035 310 S CA 1.739 59.941 58.200 0.003 0.000 1.014 310 S CB -0.389 62.975 63.200 0.274 0.000 0.836 310 S HN 0.583 nan 8.310 nan 0.000 0.466 311 Q N 0.332 120.110 119.800 -0.037 0.000 2.172 311 Q HA 0.119 4.459 4.340 -0.001 0.000 0.200 311 Q C 2.512 178.501 176.000 -0.019 0.000 0.964 311 Q CA 1.127 56.949 55.803 0.032 0.000 0.855 311 Q CB -0.683 28.160 28.738 0.175 0.000 0.918 311 Q HN 0.669 nan 8.270 nan 0.000 0.444 312 A N 1.203 124.031 122.820 0.013 0.000 1.908 312 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 312 A C 2.157 179.636 177.584 -0.174 0.000 1.181 312 A CA 1.883 53.851 52.037 -0.115 0.000 0.627 312 A CB -0.530 18.407 19.000 -0.106 0.000 0.818 312 A HN 0.349 nan 8.150 nan 0.000 0.445 313 Q N -0.040 119.704 119.800 -0.094 0.000 1.927 313 Q HA -0.129 4.211 4.340 -0.001 0.000 0.210 313 Q C 2.135 178.140 176.000 0.008 0.000 1.001 313 Q CA 2.794 58.596 55.803 -0.001 0.000 0.862 313 Q CB -0.703 28.073 28.738 0.064 0.000 0.934 313 Q HN 0.530 nan 8.270 nan 0.000 0.420 314 A N 0.292 123.055 122.820 -0.094 0.000 1.849 314 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 314 A C 2.158 179.582 177.584 -0.267 0.000 1.202 314 A CA 2.517 54.468 52.037 -0.144 0.000 0.629 314 A CB -1.142 17.679 19.000 -0.298 0.000 0.834 314 A HN 0.671 nan 8.150 nan 0.000 0.447 315 M N 0.144 119.335 119.600 -0.683 0.000 2.270 315 M HA -0.227 4.253 4.480 -0.001 0.000 0.254 315 M C 1.947 178.155 176.300 -0.154 0.000 1.072 315 M CA 2.897 57.967 55.300 -0.384 0.000 1.077 315 M CB -1.604 30.883 32.600 -0.188 0.000 1.288 315 M HN 0.466 nan 8.290 nan 0.000 0.424 316 T N 0.305 114.719 114.554 -0.234 0.000 2.555 316 T HA -0.171 4.178 4.350 -0.001 0.000 0.264 316 T C 1.494 176.035 174.700 -0.265 0.000 1.083 316 T CA 2.218 64.124 62.100 -0.324 0.000 1.179 316 T CB -0.722 67.825 68.868 -0.536 0.000 0.863 316 T HN 0.413 nan 8.240 nan 0.000 0.412 317 F N 0.910 120.852 119.950 -0.013 0.000 2.494 317 F HA 0.114 4.640 4.527 -0.001 0.000 0.298 317 F C 2.014 177.939 175.800 0.209 0.000 1.106 317 F CA 0.083 58.124 58.000 0.067 0.000 1.452 317 F CB -0.614 38.410 39.000 0.039 0.000 1.085 317 F HN 0.104 nan 8.300 nan 0.000 0.569 318 L N -0.385 121.038 121.223 0.334 0.000 2.068 318 L HA -0.139 4.200 4.340 -0.001 0.000 0.204 318 L C 2.185 179.128 176.870 0.122 0.000 1.076 318 L CA 1.354 56.407 54.840 0.356 0.000 0.753 318 L CB -0.234 42.041 42.059 0.360 0.000 0.910 318 L HN 0.031 nan 8.230 nan 0.000 0.439 319 I N -0.350 120.260 120.570 0.066 0.000 2.163 319 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 319 I C 2.756 178.868 176.117 -0.008 0.000 1.081 319 I CA 1.372 62.672 61.300 0.001 0.000 1.353 319 I CB -0.668 37.304 38.000 -0.047 0.000 1.054 319 I HN 0.314 nan 8.210 nan 0.000 0.407 320 R N 1.286 121.774 120.500 -0.021 0.000 2.119 320 R HA -0.258 4.082 4.340 -0.001 0.000 0.246 320 R C 1.654 177.989 176.300 0.058 0.000 1.146 320 R CA 2.553 58.652 56.100 -0.001 0.000 0.962 320 R CB -0.364 29.936 30.300 0.001 0.000 0.863 320 R HN 0.347 nan 8.270 nan 0.000 0.442 321 D N -0.055 120.411 120.400 0.111 0.000 2.120 321 D HA -0.148 4.492 4.640 -0.001 0.000 0.202 321 D C 1.901 178.194 176.300 -0.011 0.000 0.972 321 D CA 0.874 54.929 54.000 0.092 0.000 0.837 321 D CB -0.400 40.517 40.800 0.194 0.000 0.989 321 D HN 0.341 nan 8.370 nan 0.000 0.469 322 Q N 0.647 120.410 119.800 -0.062 0.000 2.152 322 Q HA -0.194 4.146 4.340 -0.001 0.000 0.206 322 Q C 1.791 177.768 176.000 -0.038 0.000 0.985 322 Q CA 1.286 57.040 55.803 -0.081 0.000 0.863 322 Q CB 0.117 28.810 28.738 -0.075 0.000 0.904 322 Q HN 0.205 nan 8.270 nan 0.000 0.422 323 K N -0.076 120.312 120.400 -0.021 0.000 2.097 323 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 323 K C 1.822 178.419 176.600 -0.005 0.000 1.049 323 K CA 0.804 57.083 56.287 -0.013 0.000 0.933 323 K CB -0.037 32.456 32.500 -0.013 0.000 0.717 323 K HN 0.156 nan 8.250 nan 0.000 0.442 324 L N -0.105 121.122 121.223 0.006 0.000 2.633 324 L HA -0.042 4.298 4.340 -0.001 0.000 0.235 324 L C 1.233 178.106 176.870 0.006 0.000 1.163 324 L CA 1.447 56.295 54.840 0.014 0.000 0.859 324 L CB -0.352 41.727 42.059 0.033 0.000 0.973 324 L HN 0.508 nan 8.230 nan 0.000 0.451 325 G N -2.362 106.434 108.800 -0.007 0.000 2.163 325 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.213 325 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.213 325 G C 0.469 175.357 174.900 -0.020 0.000 0.991 325 G CA -0.039 45.055 45.100 -0.011 0.000 0.653 325 G HN 0.632 nan 8.290 nan 0.000 0.518 326 A N -0.113 122.687 122.820 -0.034 0.000 2.287 326 A HA 0.674 4.993 4.320 -0.001 0.000 0.273 326 A C 0.361 177.889 177.584 -0.093 0.000 1.091 326 A CA -0.275 51.729 52.037 -0.055 0.000 0.817 326 A CB 0.360 19.321 19.000 -0.065 0.000 1.069 326 A HN 0.344 nan 8.150 nan 0.000 0.492 327 N N 1.543 120.188 118.700 -0.090 0.000 2.707 327 N HA 0.227 4.966 4.740 -0.001 0.000 0.235 327 N C 1.198 176.629 175.510 -0.131 0.000 1.028 327 N CA -0.036 52.961 53.050 -0.088 0.000 0.906 327 N CB 1.442 39.905 38.487 -0.040 0.000 1.131 327 N HN 0.468 nan 8.380 nan 0.000 0.509 328 V N 0.324 120.102 119.914 -0.228 0.000 2.392 328 V HA -0.147 3.973 4.120 -0.001 0.000 0.249 328 V C 2.315 178.377 176.094 -0.053 0.000 1.059 328 V CA 2.059 64.199 62.300 -0.266 0.000 1.051 328 V CB -1.214 30.449 31.823 -0.266 0.000 0.658 328 V HN 0.500 nan 8.190 nan 0.000 0.455 329 G N 1.059 109.835 108.800 -0.041 0.000 2.529 329 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.219 329 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.219 329 G C 1.761 176.667 174.900 0.011 0.000 1.177 329 G CA 2.025 47.120 45.100 -0.008 0.000 0.773 329 G HN 0.899 nan 8.290 nan 0.000 0.573 330 S N -0.196 115.509 115.700 0.008 0.000 2.524 330 S HA 0.592 5.062 4.470 -0.001 0.000 0.215 330 S C 1.273 175.902 174.600 0.048 0.000 0.986 330 S CA 0.642 58.855 58.200 0.022 0.000 0.911 330 S CB 0.187 63.394 63.200 0.012 0.000 0.805 330 S HN 0.756 nan 8.310 nan 0.000 0.501 331 A N 2.326 125.188 122.820 0.069 0.000 2.540 331 A HA 0.155 4.475 4.320 -0.001 0.000 0.264 331 A C 0.360 178.036 177.584 0.153 0.000 1.080 331 A CA 0.037 52.158 52.037 0.141 0.000 0.776 331 A CB -0.439 18.712 19.000 0.251 0.000 1.011 331 A HN 0.688 nan 8.150 nan 0.000 0.514 332 Q N 3.272 123.132 119.800 0.099 0.000 2.295 332 Q HA 0.409 4.749 4.340 -0.001 0.000 0.259 332 Q C 0.859 176.890 176.000 0.053 0.000 0.976 332 Q CA 0.091 55.933 55.803 0.065 0.000 0.923 332 Q CB 0.683 29.444 28.738 0.038 0.000 1.185 332 Q HN 0.885 nan 8.270 nan 0.000 0.410 333 G N 3.939 112.759 108.800 0.033 0.000 2.785 333 G HA2 0.018 3.978 3.960 -0.001 0.000 0.256 333 G HA3 0.018 3.978 3.960 -0.001 0.000 0.256 333 G C -1.713 173.180 174.900 -0.012 0.000 1.248 333 G CA -0.592 44.506 45.100 -0.004 0.000 0.914 333 G HN 0.768 nan 8.290 nan 0.000 0.580 334 P HA 0.044 nan 4.420 nan 0.000 0.252 334 P C 1.466 178.751 177.300 -0.024 0.000 1.211 334 P CA 1.223 64.307 63.100 -0.028 0.000 0.824 334 P CB 0.608 32.282 31.700 -0.042 0.000 1.077 335 T N -4.344 110.195 114.554 -0.026 0.000 3.065 335 T HA 0.314 4.664 4.350 -0.001 0.000 0.252 335 T C 1.484 176.173 174.700 -0.019 0.000 1.099 335 T CA 1.000 63.086 62.100 -0.024 0.000 1.063 335 T CB -0.881 67.970 68.868 -0.027 0.000 0.948 335 T HN 0.177 nan 8.240 nan 0.000 0.506 336 G N 0.673 109.465 108.800 -0.014 0.000 2.141 336 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.231 336 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.231 336 G C 0.470 175.365 174.900 -0.009 0.000 0.984 336 G CA 0.355 45.449 45.100 -0.009 0.000 0.660 336 G HN 0.529 nan 8.290 nan 0.000 0.525 337 L N -0.221 120.995 121.223 -0.011 0.000 2.189 337 L HA 0.567 4.907 4.340 -0.001 0.000 0.199 337 L C 1.304 178.174 176.870 0.001 0.000 1.074 337 L CA 1.432 56.265 54.840 -0.012 0.000 0.783 337 L CB 0.391 42.439 42.059 -0.019 0.000 0.955 337 L HN 0.832 nan 8.230 nan 0.000 0.460 338 G N -0.417 108.390 108.800 0.011 0.000 1.843 338 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.278 338 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.278 338 G C -0.211 174.713 174.900 0.040 0.000 1.708 338 G CA -0.341 44.785 45.100 0.043 0.000 0.918 338 G HN -0.008 nan 8.290 nan 0.000 0.661 339 K N 0.833 121.265 120.400 0.053 0.000 2.063 339 K HA -0.080 4.240 4.320 -0.001 0.000 0.208 339 K C 1.096 177.532 176.600 -0.273 0.000 1.048 339 K CA 1.989 58.213 56.287 -0.104 0.000 0.928 339 K CB -0.039 32.420 32.500 -0.068 0.000 0.713 339 K HN 0.674 nan 8.250 nan 0.000 0.442 340 Y N -1.310 119.047 120.300 0.094 0.000 2.585 340 Y HA 0.313 4.862 4.550 -0.001 0.000 0.272 340 Y C 0.223 176.240 175.900 0.195 0.000 1.119 340 Y CA -0.806 57.392 58.100 0.163 0.000 1.255 340 Y CB 0.915 39.479 38.460 0.173 0.000 1.284 340 Y HN -0.174 nan 8.280 nan 0.000 0.499 341 L N 1.316 122.707 121.223 0.280 0.000 2.393 341 L HA 0.665 5.004 4.340 -0.001 0.000 0.260 341 L C -0.723 176.192 176.870 0.076 0.000 1.002 341 L CA -1.026 53.905 54.840 0.151 0.000 0.818 341 L CB 2.598 44.715 42.059 0.098 0.000 1.369 341 L HN 0.048 nan 8.230 nan 0.000 0.412 342 M N -0.466 119.147 119.600 0.022 0.000 2.833 342 M HA 0.603 5.083 4.480 -0.001 0.000 0.270 342 M C -1.339 174.919 176.300 -0.070 0.000 1.209 342 M CA -0.926 54.363 55.300 -0.019 0.000 0.826 342 M CB 2.273 34.861 32.600 -0.020 0.000 1.657 342 M HN 0.342 nan 8.290 nan 0.000 0.492 343 R N 1.106 121.552 120.500 -0.090 0.000 2.707 343 R HA 0.642 4.982 4.340 -0.001 0.000 0.270 343 R C -0.296 175.869 176.300 -0.225 0.000 1.083 343 R CA 0.600 56.619 56.100 -0.135 0.000 1.182 343 R CB 1.064 31.300 30.300 -0.106 0.000 1.084 343 R HN 0.877 nan 8.270 nan 0.000 0.528 344 S N 0.910 116.413 115.700 -0.327 0.000 2.689 344 S HA 0.434 4.904 4.470 -0.001 0.000 0.306 344 S C -2.113 172.247 174.600 -0.400 0.000 1.104 344 S CA -1.406 56.461 58.200 -0.555 0.000 0.973 344 S CB 1.990 64.521 63.200 -1.115 0.000 1.121 344 S HN 0.379 nan 8.310 nan 0.000 0.523 345 P HA 0.012 nan 4.420 nan 0.000 0.224 345 P C 0.673 177.887 177.300 -0.143 0.000 1.142 345 P CA 1.095 64.076 63.100 -0.197 0.000 0.778 345 P CB -0.136 31.484 31.700 -0.134 0.000 0.764 346 T N -2.698 111.737 114.554 -0.199 0.000 3.086 346 T HA 0.280 4.629 4.350 -0.001 0.000 0.250 346 T C 1.379 176.032 174.700 -0.079 0.000 1.074 346 T CA 0.553 62.612 62.100 -0.068 0.000 0.988 346 T CB -0.134 68.770 68.868 0.060 0.000 0.988 346 T HN 0.205 nan 8.240 nan 0.000 0.530 347 G N 2.416 111.133 108.800 -0.138 0.000 2.137 347 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.237 347 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.237 347 G C -0.217 174.630 174.900 -0.089 0.000 1.002 347 G CA -0.051 44.989 45.100 -0.101 0.000 0.702 347 G HN 0.562 nan 8.290 nan 0.000 0.515 348 E N -0.907 119.218 120.200 -0.124 0.000 2.267 348 E HA 0.710 5.059 4.350 -0.001 0.000 0.258 348 E C -0.154 176.386 176.600 -0.100 0.000 1.074 348 E CA -1.141 55.218 56.400 -0.069 0.000 0.915 348 E CB 1.090 30.800 29.700 0.016 0.000 1.186 348 E HN 0.138 nan 8.360 nan 0.000 0.439 349 I N 1.442 121.978 120.570 -0.057 0.000 2.385 349 I HA 0.326 4.496 4.170 -0.001 0.000 0.294 349 I C -0.178 175.895 176.117 -0.074 0.000 0.988 349 I CA -0.354 60.902 61.300 -0.075 0.000 1.265 349 I CB 0.961 38.920 38.000 -0.069 0.000 1.388 349 I HN 0.392 nan 8.210 nan 0.000 0.480 350 I N 5.173 125.690 120.570 -0.088 0.000 2.841 350 I HA 0.371 4.540 4.170 -0.001 0.000 0.298 350 I C -0.899 175.201 176.117 -0.028 0.000 1.304 350 I CA -0.591 60.678 61.300 -0.052 0.000 1.019 350 I CB 1.792 39.832 38.000 0.066 0.000 1.282 350 I HN 0.210 nan 8.210 nan 0.000 0.432 351 F N 3.933 123.977 119.950 0.156 0.000 2.628 351 F HA 0.306 4.833 4.527 -0.001 0.000 0.346 351 F C 1.451 177.318 175.800 0.111 0.000 1.188 351 F CA 1.292 59.384 58.000 0.154 0.000 1.376 351 F CB 0.207 39.320 39.000 0.189 0.000 1.104 351 F HN 0.526 nan 8.300 nan 0.000 0.616 352 G N -0.190 108.793 108.800 0.305 0.000 2.945 352 G HA2 0.515 4.475 3.960 -0.001 0.000 0.156 352 G HA3 0.515 4.475 3.960 -0.001 0.000 0.156 352 G C 0.745 175.703 174.900 0.097 0.000 1.375 352 G CA -0.151 45.038 45.100 0.148 0.000 1.039 352 G HN 1.172 nan 8.290 nan 0.000 0.586 353 G N -0.239 108.577 108.800 0.027 0.000 2.620 353 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.315 353 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.315 353 G C 1.034 175.940 174.900 0.010 0.000 1.179 353 G CA 1.228 46.325 45.100 -0.004 0.000 0.971 353 G HN 0.811 nan 8.290 nan 0.000 0.544 354 E N -0.841 119.373 120.200 0.023 0.000 2.399 354 E HA 0.137 4.486 4.350 -0.001 0.000 0.205 354 E C 2.448 179.073 176.600 0.042 0.000 0.906 354 E CA 0.770 57.178 56.400 0.014 0.000 0.998 354 E CB 0.173 29.876 29.700 0.006 0.000 1.002 354 E HN 0.465 nan 8.360 nan 0.000 0.501 355 T N 2.674 117.295 114.554 0.111 0.000 2.946 355 T HA -0.249 4.101 4.350 -0.001 0.000 0.270 355 T C 1.806 176.641 174.700 0.225 0.000 1.129 355 T CA 1.448 63.674 62.100 0.211 0.000 1.103 355 T CB -0.406 68.617 68.868 0.258 0.000 0.839 355 T HN 0.406 nan 8.240 nan 0.000 0.544 356 M N 0.548 120.231 119.600 0.138 0.000 2.279 356 M HA -0.045 4.434 4.480 -0.001 0.000 0.264 356 M C 2.073 178.451 176.300 0.131 0.000 1.062 356 M CA 1.508 56.886 55.300 0.130 0.000 1.099 356 M CB -0.541 32.074 32.600 0.026 0.000 1.394 356 M HN 0.015 nan 8.290 nan 0.000 0.426 357 R N 0.565 121.045 120.500 -0.035 0.000 2.200 357 R HA -0.062 4.278 4.340 -0.001 0.000 0.234 357 R C -0.054 176.086 176.300 -0.266 0.000 1.127 357 R CA 1.086 57.041 56.100 -0.243 0.000 0.989 357 R CB -0.332 29.632 30.300 -0.560 0.000 0.869 357 R HN 0.451 nan 8.270 nan 0.000 0.459 358 F N 0.257 120.345 119.950 0.230 0.000 2.627 358 F HA 0.147 4.674 4.527 -0.001 0.000 0.329 358 F C 1.109 177.099 175.800 0.317 0.000 1.378 358 F CA -1.388 56.745 58.000 0.221 0.000 1.134 358 F CB -0.135 38.950 39.000 0.141 0.000 1.229 358 F HN 0.109 nan 8.300 nan 0.000 0.537 359 W N -0.598 120.847 121.300 0.241 0.000 2.737 359 W HA 0.078 4.738 4.660 -0.001 0.000 0.262 359 W C 0.504 177.121 176.519 0.164 0.000 1.282 359 W CA 0.377 57.839 57.345 0.196 0.000 1.386 359 W CB -0.330 29.192 29.460 0.104 0.000 1.099 359 W HN 0.048 nan 8.180 nan 0.000 0.621 360 D N 1.482 121.586 120.400 -0.493 0.000 2.264 360 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 360 D C 0.666 176.824 176.300 -0.237 0.000 0.966 360 D CA 0.585 54.197 54.000 -0.646 0.000 0.864 360 D CB -0.566 39.889 40.800 -0.575 0.000 0.933 360 D HN 0.095 nan 8.370 nan 0.000 0.499 361 F N 2.475 122.363 119.950 -0.103 0.000 2.602 361 F HA 0.070 4.596 4.527 -0.001 0.000 0.367 361 F C 0.388 176.146 175.800 -0.069 0.000 1.126 361 F CA 0.063 58.030 58.000 -0.056 0.000 1.321 361 F CB 0.478 39.475 39.000 -0.006 0.000 1.094 361 F HN -0.305 nan 8.300 nan 0.000 0.594 362 R N 3.803 123.405 120.500 -1.497 0.000 2.771 362 R HA 0.788 5.128 4.340 -0.001 0.000 0.274 362 R C -0.599 174.963 176.300 -1.230 0.000 0.987 362 R CA -0.809 54.564 56.100 -1.213 0.000 0.908 362 R CB 1.410 31.491 30.300 -0.366 0.000 1.213 362 R HN 0.993 nan 8.270 nan 0.000 0.468 363 G N 0.563 108.840 108.800 -0.872 0.000 2.547 363 G HA2 0.347 4.307 3.960 -0.001 0.000 0.291 363 G HA3 0.347 4.307 3.960 -0.001 0.000 0.291 363 G C -2.476 171.906 174.900 -0.863 0.000 1.471 363 G CA -0.808 43.822 45.100 -0.782 0.000 0.798 363 G HN 0.220 nan 8.290 nan 0.000 0.504 364 P HA -0.075 nan 4.420 nan 0.000 0.220 364 P C 1.502 178.795 177.300 -0.012 0.000 1.148 364 P CA 1.387 64.190 63.100 -0.494 0.000 0.803 364 P CB 0.040 31.477 31.700 -0.439 0.000 0.782 365 W N -0.664 120.672 121.300 0.059 0.000 2.905 365 W HA 0.178 4.837 4.660 -0.001 0.000 0.251 365 W C 1.034 177.529 176.519 -0.040 0.000 1.305 365 W CA -0.257 57.135 57.345 0.078 0.000 1.465 365 W CB -0.922 28.637 29.460 0.165 0.000 1.122 365 W HN -0.134 nan 8.180 nan 0.000 0.659 366 L N 1.146 122.171 121.223 -0.330 0.000 2.433 366 L HA 0.144 4.484 4.340 -0.001 0.000 0.200 366 L C 2.529 179.312 176.870 -0.144 0.000 1.059 366 L CA 1.232 55.912 54.840 -0.267 0.000 0.835 366 L CB -0.606 41.049 42.059 -0.672 0.000 1.076 366 L HN -0.364 nan 8.230 nan 0.000 0.481 367 E N 0.696 120.774 120.200 -0.205 0.000 2.132 367 E HA -0.274 4.076 4.350 -0.001 0.000 0.218 367 E C -0.305 176.283 176.600 -0.020 0.000 1.058 367 E CA 2.461 58.805 56.400 -0.093 0.000 0.882 367 E CB -2.249 27.415 29.700 -0.061 0.000 0.774 367 E HN 0.369 nan 8.360 nan 0.000 0.467 368 P HA -0.114 nan 4.420 nan 0.000 0.218 368 P C 1.179 178.493 177.300 0.024 0.000 1.148 368 P CA 0.734 63.858 63.100 0.040 0.000 0.822 368 P CB 0.042 31.793 31.700 0.086 0.000 0.784 369 L N -0.528 120.704 121.223 0.015 0.000 2.718 369 L HA 0.133 4.473 4.340 -0.001 0.000 0.242 369 L C 0.628 177.500 176.870 0.004 0.000 1.203 369 L CA 0.494 55.347 54.840 0.022 0.000 1.011 369 L CB -1.420 40.676 42.059 0.062 0.000 1.250 369 L HN -0.060 nan 8.230 nan 0.000 0.437 370 R N -1.737 118.758 120.500 -0.008 0.000 2.892 370 R HA 0.634 4.974 4.340 -0.001 0.000 0.265 370 R C -0.084 176.211 176.300 -0.008 0.000 1.025 370 R CA -0.137 55.950 56.100 -0.022 0.000 0.982 370 R CB 1.927 32.207 30.300 -0.032 0.000 1.185 370 R HN 0.139 nan 8.270 nan 0.000 0.484 371 G N 0.362 109.156 108.800 -0.009 0.000 3.247 371 G HA2 0.351 4.311 3.960 -0.001 0.000 0.199 371 G HA3 0.351 4.311 3.960 -0.001 0.000 0.199 371 G C -2.018 172.885 174.900 0.005 0.000 1.172 371 G CA -0.567 44.533 45.100 -0.000 0.000 0.844 371 G HN 0.544 nan 8.290 nan 0.000 0.619 372 P HA 0.143 nan 4.420 nan 0.000 0.234 372 P C 0.057 177.364 177.300 0.013 0.000 1.175 372 P CA 0.678 63.784 63.100 0.010 0.000 0.801 372 P CB 0.563 32.267 31.700 0.008 0.000 0.891 373 N N -0.326 118.380 118.700 0.009 0.000 2.291 373 N HA 0.365 5.105 4.740 -0.001 0.000 0.244 373 N C 0.573 176.093 175.510 0.016 0.000 1.216 373 N CA 0.707 53.764 53.050 0.012 0.000 0.879 373 N CB 1.247 39.734 38.487 -0.000 0.000 1.167 373 N HN 0.191 nan 8.380 nan 0.000 0.515 374 G N -0.101 108.712 108.800 0.021 0.000 2.466 374 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.316 374 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.316 374 G C -0.859 174.026 174.900 -0.024 0.000 1.270 374 G CA -1.013 44.100 45.100 0.021 0.000 0.982 374 G HN 0.117 nan 8.290 nan 0.000 0.506 375 L N 0.651 121.832 121.223 -0.070 0.000 2.605 375 L HA 0.123 4.462 4.340 -0.001 0.000 0.296 375 L C 0.372 177.206 176.870 -0.060 0.000 1.255 375 L CA 0.514 55.291 54.840 -0.104 0.000 0.879 375 L CB 0.112 42.043 42.059 -0.213 0.000 1.124 375 L HN 0.649 nan 8.230 nan 0.000 0.507 376 D N 2.729 123.104 120.400 -0.042 0.000 2.381 376 D HA 0.108 4.748 4.640 -0.001 0.000 0.235 376 D C 0.629 176.917 176.300 -0.019 0.000 1.068 376 D CA -0.610 53.376 54.000 -0.024 0.000 0.832 376 D CB 1.754 42.547 40.800 -0.011 0.000 1.101 376 D HN 0.421 nan 8.370 nan 0.000 0.515 377 L N 5.253 126.465 121.223 -0.019 0.000 2.270 377 L HA -0.183 4.156 4.340 -0.001 0.000 0.217 377 L C 1.473 178.338 176.870 -0.009 0.000 1.107 377 L CA 1.618 56.449 54.840 -0.014 0.000 0.772 377 L CB -0.303 41.748 42.059 -0.013 0.000 0.902 377 L HN 0.416 nan 8.230 nan 0.000 0.439 378 N N -0.359 118.337 118.700 -0.006 0.000 2.176 378 N HA -0.101 4.638 4.740 -0.001 0.000 0.187 378 N C 1.622 177.133 175.510 0.001 0.000 1.043 378 N CA 1.335 54.384 53.050 -0.002 0.000 0.851 378 N CB -0.180 38.307 38.487 0.000 0.000 1.018 378 N HN 0.394 nan 8.380 nan 0.000 0.436 379 K N 1.330 121.732 120.400 0.003 0.000 2.160 379 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 379 K C 1.969 178.573 176.600 0.008 0.000 1.047 379 K CA 0.760 57.051 56.287 0.007 0.000 0.930 379 K CB -0.156 32.349 32.500 0.008 0.000 0.720 379 K HN 0.245 nan 8.250 nan 0.000 0.450 380 I N 0.892 121.465 120.570 0.006 0.000 3.001 380 I HA -0.189 3.980 4.170 -0.001 0.000 0.268 380 I C 2.007 178.130 176.117 0.010 0.000 1.267 380 I CA 1.013 62.323 61.300 0.017 0.000 1.472 380 I CB 0.167 38.176 38.000 0.015 0.000 1.089 380 I HN 0.005 nan 8.210 nan 0.000 0.468 381 K N 1.408 121.808 120.400 -0.000 0.000 2.141 381 K HA 0.006 4.326 4.320 -0.001 0.000 0.202 381 K C 1.401 177.997 176.600 -0.006 0.000 1.045 381 K CA 1.641 57.923 56.287 -0.007 0.000 0.971 381 K CB 0.151 32.645 32.500 -0.011 0.000 0.795 381 K HN 0.469 nan 8.250 nan 0.000 0.459 382 N N -1.318 117.380 118.700 -0.002 0.000 2.503 382 N HA 0.036 4.776 4.740 -0.001 0.000 0.210 382 N C 0.613 176.124 175.510 0.002 0.000 1.077 382 N CA 0.359 53.408 53.050 -0.001 0.000 0.855 382 N CB -0.407 38.081 38.487 0.002 0.000 1.323 382 N HN -0.037 nan 8.380 nan 0.000 0.452 383 D N 0.193 120.596 120.400 0.006 0.000 2.403 383 D HA -0.037 4.603 4.640 -0.001 0.000 0.227 383 D C -0.079 176.217 176.300 -0.006 0.000 0.995 383 D CA 0.242 54.247 54.000 0.010 0.000 0.928 383 D CB -0.223 40.586 40.800 0.016 0.000 0.887 383 D HN 0.213 nan 8.370 nan 0.000 0.529 384 I N 1.992 122.553 120.570 -0.015 0.000 2.906 384 I HA -0.091 4.079 4.170 -0.001 0.000 0.312 384 I C 0.015 176.089 176.117 -0.071 0.000 1.169 384 I CA 0.307 61.582 61.300 -0.041 0.000 2.267 384 I CB -0.945 37.040 38.000 -0.024 0.000 1.624 384 I HN -0.009 nan 8.210 nan 0.000 1.067 385 Q N 7.214 126.956 119.800 -0.096 0.000 2.333 385 Q HA -0.016 4.324 4.340 -0.001 0.000 0.299 385 Q C -0.989 174.917 176.000 -0.157 0.000 1.067 385 Q CA -0.726 55.027 55.803 -0.082 0.000 0.943 385 Q CB 0.261 28.987 28.738 -0.019 0.000 1.233 385 Q HN 0.409 nan 8.270 nan 0.000 0.401 386 P HA -0.266 nan 4.420 nan 0.000 0.217 386 P C 1.060 178.363 177.300 0.005 0.000 1.162 386 P CA 2.046 65.145 63.100 -0.002 0.000 0.901 386 P CB -0.414 31.326 31.700 0.066 0.000 0.793 387 W N 1.310 122.600 121.300 -0.016 0.000 2.335 387 W HA -0.185 4.475 4.660 -0.001 0.000 0.311 387 W C 1.845 178.331 176.519 -0.054 0.000 1.213 387 W CA 1.118 58.444 57.345 -0.033 0.000 1.274 387 W CB -1.929 27.525 29.460 -0.010 0.000 1.148 387 W HN 0.077 nan 8.180 nan 0.000 0.498 388 Q N 1.042 120.363 119.800 -0.798 0.000 2.133 388 Q HA -0.297 4.043 4.340 -0.001 0.000 0.208 388 Q C 2.229 177.987 176.000 -0.404 0.000 0.991 388 Q CA 2.584 57.930 55.803 -0.762 0.000 0.867 388 Q CB -0.676 27.569 28.738 -0.822 0.000 0.911 388 Q HN 0.537 nan 8.270 nan 0.000 0.417 389 E N 1.210 121.235 120.200 -0.292 0.000 2.130 389 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 389 E C 2.019 178.454 176.600 -0.276 0.000 0.998 389 E CA 1.587 57.839 56.400 -0.246 0.000 0.806 389 E CB 0.063 29.661 29.700 -0.169 0.000 0.738 389 E HN 0.467 nan 8.360 nan 0.000 0.459 390 R N -0.034 120.336 120.500 -0.216 0.000 2.075 390 R HA -0.011 4.329 4.340 -0.001 0.000 0.226 390 R C 2.562 178.668 176.300 -0.323 0.000 1.114 390 R CA 0.931 56.898 56.100 -0.222 0.000 0.972 390 R CB -0.557 29.670 30.300 -0.123 0.000 0.869 390 R HN -0.021 nan 8.270 nan 0.000 0.437 391 R N 1.342 121.663 120.500 -0.297 0.000 2.080 391 R HA -0.093 4.246 4.340 -0.001 0.000 0.236 391 R C 2.322 178.148 176.300 -0.790 0.000 1.137 391 R CA 1.859 57.673 56.100 -0.476 0.000 0.943 391 R CB -0.534 29.652 30.300 -0.189 0.000 0.846 391 R HN 0.375 nan 8.270 nan 0.000 0.431 392 A N -0.201 122.128 122.820 -0.818 0.000 2.186 392 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 392 A C 2.054 179.283 177.584 -0.593 0.000 1.159 392 A CA 1.714 53.169 52.037 -0.970 0.000 0.680 392 A CB -0.550 17.948 19.000 -0.836 0.000 0.787 392 A HN 0.582 nan 8.150 nan 0.000 0.467 393 A N -0.597 121.921 122.820 -0.503 0.000 1.881 393 A HA 0.157 4.477 4.320 -0.001 0.000 0.210 393 A C 1.858 179.187 177.584 -0.426 0.000 1.239 393 A CA 1.313 53.107 52.037 -0.405 0.000 0.629 393 A CB -0.455 18.340 19.000 -0.343 0.000 0.906 393 A HN 0.420 nan 8.150 nan 0.000 0.460 394 E N -0.072 119.817 120.200 -0.517 0.000 2.086 394 E HA -0.247 4.102 4.350 -0.001 0.000 0.200 394 E C 1.516 177.809 176.600 -0.512 0.000 1.012 394 E CA 2.159 58.197 56.400 -0.603 0.000 0.812 394 E CB -0.638 28.707 29.700 -0.591 0.000 0.743 394 E HN 0.753 nan 8.360 nan 0.000 0.453 395 Y N -0.721 119.402 120.300 -0.295 0.000 2.574 395 Y HA -0.117 4.433 4.550 -0.001 0.000 0.294 395 Y C 2.348 178.125 175.900 -0.206 0.000 1.142 395 Y CA 0.618 58.581 58.100 -0.228 0.000 1.314 395 Y CB -0.138 38.199 38.460 -0.206 0.000 0.991 395 Y HN 0.196 nan 8.280 nan 0.000 0.555 396 M N 0.075 119.597 119.600 -0.129 0.000 2.257 396 M HA -0.145 4.335 4.480 -0.001 0.000 0.260 396 M C 2.552 178.810 176.300 -0.071 0.000 1.102 396 M CA 1.924 57.163 55.300 -0.101 0.000 1.169 396 M CB -0.192 32.317 32.600 -0.152 0.000 1.323 396 M HN 0.304 nan 8.290 nan 0.000 0.447 397 T N -1.177 113.282 114.554 -0.159 0.000 2.652 397 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 397 T C 0.674 175.419 174.700 0.076 0.000 1.039 397 T CA 1.229 63.269 62.100 -0.100 0.000 1.153 397 T CB -0.990 67.709 68.868 -0.281 0.000 0.863 397 T HN 0.425 nan 8.240 nan 0.000 0.428 398 H N 2.722 121.728 119.070 -0.105 0.000 3.014 398 H HA 0.774 5.329 4.556 -0.001 0.000 0.266 398 H C 0.132 175.464 175.328 0.007 0.000 1.455 398 H CA -0.890 55.045 56.048 -0.188 0.000 1.402 398 H CB -0.701 28.786 29.762 -0.459 0.000 1.626 398 H HN 0.631 nan 8.280 nan 0.000 0.520 399 A N 3.666 126.657 122.820 0.285 0.000 2.340 399 A HA 0.478 4.798 4.320 -0.001 0.000 0.331 399 A C -1.883 175.821 177.584 0.200 0.000 1.140 399 A CA -2.041 50.096 52.037 0.167 0.000 0.801 399 A CB 0.985 20.034 19.000 0.081 0.000 1.234 399 A HN 0.215 nan 8.150 nan 0.000 0.469 400 P HA -0.010 nan 4.420 nan 0.000 0.281 400 P C -0.804 176.534 177.300 0.062 0.000 1.349 400 P CA 1.008 64.132 63.100 0.041 0.000 0.742 400 P CB -0.438 31.184 31.700 -0.129 0.000 1.202 401 L N -1.212 120.033 121.223 0.036 0.000 2.346 401 L HA 0.742 5.082 4.340 -0.001 0.000 0.274 401 L C 0.999 177.827 176.870 -0.070 0.000 1.007 401 L CA -0.062 54.775 54.840 -0.005 0.000 0.818 401 L CB 1.842 43.925 42.059 0.040 0.000 1.284 401 L HN -0.082 nan 8.230 nan 0.000 0.424 402 G N 0.322 109.044 108.800 -0.129 0.000 2.793 402 G HA2 0.723 4.683 3.960 -0.001 0.000 0.248 402 G HA3 0.723 4.683 3.960 -0.001 0.000 0.248 402 G C -1.524 173.310 174.900 -0.111 0.000 1.198 402 G CA -0.360 44.658 45.100 -0.136 0.000 0.865 402 G HN 0.471 nan 8.290 nan 0.000 0.534 403 S N -0.349 115.292 115.700 -0.099 0.000 2.564 403 S HA 0.459 4.929 4.470 -0.001 0.000 0.274 403 S C 0.765 175.339 174.600 -0.045 0.000 1.124 403 S CA -0.647 57.516 58.200 -0.061 0.000 0.869 403 S CB 2.017 65.214 63.200 -0.006 0.000 1.105 403 S HN 0.621 nan 8.310 nan 0.000 0.472 404 L N 2.322 123.525 121.223 -0.033 0.000 1.941 404 L HA -0.093 4.247 4.340 -0.001 0.000 0.224 404 L C 0.886 177.845 176.870 0.149 0.000 1.081 404 L CA 2.106 56.970 54.840 0.040 0.000 0.784 404 L CB -1.219 40.861 42.059 0.035 0.000 0.894 404 L HN 1.021 nan 8.230 nan 0.000 0.436 405 N N 1.188 119.949 118.700 0.102 0.000 2.429 405 N HA -0.104 4.635 4.740 -0.001 0.000 0.271 405 N C -0.405 175.178 175.510 0.122 0.000 1.272 405 N CA 0.198 53.315 53.050 0.113 0.000 0.921 405 N CB 0.155 38.686 38.487 0.074 0.000 1.128 405 N HN 0.160 nan 8.380 nan 0.000 0.481 406 S N 1.975 117.785 115.700 0.182 0.000 3.205 406 S HA 0.014 4.484 4.470 -0.001 0.000 0.381 406 S C 0.051 174.717 174.600 0.110 0.000 1.122 406 S CA -0.279 58.029 58.200 0.179 0.000 1.485 406 S CB -0.438 62.893 63.200 0.218 0.000 1.058 406 S HN 0.493 nan 8.310 nan 0.000 0.570 407 V N 3.318 123.276 119.914 0.074 0.000 2.380 407 V HA 0.414 4.534 4.120 -0.001 0.000 0.272 407 V C 0.868 177.002 176.094 0.066 0.000 1.011 407 V CA -0.864 61.479 62.300 0.071 0.000 0.826 407 V CB 1.143 32.999 31.823 0.055 0.000 1.040 407 V HN 0.806 nan 8.190 nan 0.000 0.441 408 G N 2.277 111.147 108.800 0.116 0.000 2.432 408 G HA2 0.541 4.500 3.960 -0.001 0.000 0.239 408 G HA3 0.541 4.500 3.960 -0.001 0.000 0.239 408 G C 0.402 175.394 174.900 0.152 0.000 1.291 408 G CA 0.779 45.982 45.100 0.170 0.000 0.863 408 G HN 1.591 nan 8.290 nan 0.000 0.560 409 G N -0.793 108.090 108.800 0.138 0.000 2.428 409 G HA2 0.236 4.196 3.960 -0.001 0.000 0.681 409 G HA3 0.236 4.196 3.960 -0.001 0.000 0.681 409 G C -0.511 174.430 174.900 0.068 0.000 1.340 409 G CA -0.455 44.709 45.100 0.107 0.000 0.915 409 G HN 1.170 nan 8.290 nan 0.000 0.645 410 V N 1.959 121.909 119.914 0.059 0.000 2.901 410 V HA 0.303 4.422 4.120 -0.001 0.000 0.307 410 V C 2.467 178.577 176.094 0.027 0.000 1.084 410 V CA 1.566 63.890 62.300 0.040 0.000 1.184 410 V CB 0.810 32.656 31.823 0.037 0.000 0.941 410 V HN 2.449 nan 8.190 nan 0.000 0.493 411 A N 4.224 127.053 122.820 0.014 0.000 2.004 411 A HA -0.287 4.032 4.320 -0.001 0.000 0.229 411 A C 1.550 179.140 177.584 0.010 0.000 1.455 411 A CA 2.885 54.925 52.037 0.005 0.000 0.709 411 A CB -1.070 17.929 19.000 -0.001 0.000 0.835 411 A HN 1.286 nan 8.150 nan 0.000 0.514 412 T N -2.927 111.636 114.554 0.015 0.000 3.316 412 T HA 0.480 4.830 4.350 -0.001 0.000 0.253 412 T C -0.240 174.473 174.700 0.023 0.000 0.995 412 T CA -0.481 61.628 62.100 0.016 0.000 1.031 412 T CB 0.457 69.332 68.868 0.012 0.000 1.125 412 T HN 0.333 nan 8.240 nan 0.000 0.539 413 E N 1.250 121.468 120.200 0.030 0.000 2.242 413 E HA 0.401 4.750 4.350 -0.001 0.000 0.275 413 E C 0.324 176.946 176.600 0.037 0.000 1.002 413 E CA -0.744 55.679 56.400 0.037 0.000 0.841 413 E CB 2.287 32.018 29.700 0.051 0.000 1.109 413 E HN 0.537 nan 8.360 nan 0.000 0.394 414 I N 2.044 122.636 120.570 0.036 0.000 3.466 414 I HA -0.139 4.031 4.170 -0.001 0.000 0.272 414 I C 0.335 176.476 176.117 0.041 0.000 1.305 414 I CA 0.108 61.429 61.300 0.034 0.000 1.307 414 I CB 0.476 38.495 38.000 0.032 0.000 1.365 414 I HN 0.283 nan 8.210 nan 0.000 0.629 415 N N 3.329 122.053 118.700 0.038 0.000 2.439 415 N HA 0.147 4.887 4.740 -0.001 0.000 0.243 415 N C -0.569 174.970 175.510 0.048 0.000 1.088 415 N CA 0.123 53.199 53.050 0.044 0.000 0.940 415 N CB 1.153 39.663 38.487 0.039 0.000 1.180 415 N HN 0.592 nan 8.380 nan 0.000 0.505 416 S N 0.766 116.501 115.700 0.059 0.000 5.452 416 S HA 0.121 4.591 4.470 -0.001 0.000 0.133 416 S C 0.041 174.687 174.600 0.077 0.000 1.088 416 S CA -0.213 58.023 58.200 0.060 0.000 1.304 416 S CB -0.509 62.724 63.200 0.055 0.000 2.087 416 S HN 0.244 nan 8.310 nan 0.000 0.718 417 V N 4.315 124.286 119.914 0.095 0.000 3.139 417 V HA 0.350 4.470 4.120 -0.001 0.000 0.307 417 V C 0.115 176.293 176.094 0.140 0.000 1.095 417 V CA 1.369 63.744 62.300 0.126 0.000 1.160 417 V CB 0.958 32.877 31.823 0.159 0.000 1.003 417 V HN 0.911 nan 8.190 nan 0.000 0.489 418 N N 2.910 121.713 118.700 0.172 0.000 2.142 418 N HA 0.118 4.858 4.740 -0.001 0.000 0.233 418 N C -0.147 175.485 175.510 0.205 0.000 1.335 418 N CA -0.529 52.616 53.050 0.159 0.000 0.837 418 N CB 0.142 38.702 38.487 0.121 0.000 1.238 418 N HN 0.566 nan 8.380 nan 0.000 0.501 419 F N 2.294 122.295 119.950 0.085 0.000 2.459 419 F HA 0.541 5.068 4.527 -0.001 0.000 0.346 419 F C -0.778 175.114 175.800 0.153 0.000 1.128 419 F CA -0.353 57.714 58.000 0.112 0.000 1.268 419 F CB 0.979 40.010 39.000 0.051 0.000 1.161 419 F HN -0.221 nan 8.300 nan 0.000 0.583 420 V N 4.848 124.334 119.914 -0.713 0.000 2.569 420 V HA 0.240 4.360 4.120 -0.001 0.000 0.301 420 V C -0.172 175.473 176.094 -0.748 0.000 1.044 420 V CA -0.904 60.938 62.300 -0.763 0.000 0.874 420 V CB 1.141 32.944 31.823 -0.034 0.000 1.002 420 V HN 1.096 nan 8.190 nan 0.000 0.424 421 S N 6.293 121.389 115.700 -1.006 0.000 2.561 421 S HA 0.095 4.564 4.470 -0.001 0.000 0.294 421 S C -1.366 173.371 174.600 0.228 0.000 1.294 421 S CA 0.063 58.193 58.200 -0.117 0.000 1.055 421 S CB 1.050 64.284 63.200 0.057 0.000 0.819 421 S HN 0.595 nan 8.310 nan 0.000 0.503 422 P HA -0.009 nan 4.420 nan 0.000 0.217 422 P C 1.199 178.678 177.300 0.299 0.000 1.154 422 P CA 1.075 64.443 63.100 0.447 0.000 0.841 422 P CB 0.037 32.035 31.700 0.496 0.000 0.788 423 R N -0.486 120.136 120.500 0.204 0.000 2.159 423 R HA -0.075 4.264 4.340 -0.001 0.000 0.237 423 R C 2.388 178.803 176.300 0.191 0.000 1.131 423 R CA 1.520 57.672 56.100 0.086 0.000 0.982 423 R CB -1.225 29.083 30.300 0.013 0.000 0.868 423 R HN 0.199 nan 8.270 nan 0.000 0.453 424 S N 0.089 115.885 115.700 0.159 0.000 2.377 424 S HA -0.089 4.381 4.470 -0.001 0.000 0.223 424 S C 1.592 176.084 174.600 -0.180 0.000 1.030 424 S CA 0.363 58.572 58.200 0.015 0.000 0.970 424 S CB -0.139 62.950 63.200 -0.185 0.000 0.830 424 S HN 0.481 nan 8.310 nan 0.000 0.473 425 W N 1.514 122.800 121.300 -0.024 0.000 2.381 425 W HA 0.102 4.762 4.660 -0.001 0.000 0.301 425 W C 2.101 178.576 176.519 -0.073 0.000 1.205 425 W CA 0.479 57.800 57.345 -0.039 0.000 1.285 425 W CB -0.311 29.153 29.460 0.007 0.000 1.133 425 W HN 0.276 nan 8.180 nan 0.000 0.521 426 L N -0.362 120.930 121.223 0.114 0.000 2.156 426 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 426 L C 2.591 179.309 176.870 -0.254 0.000 1.095 426 L CA 0.986 55.744 54.840 -0.137 0.000 0.770 426 L CB -1.131 40.809 42.059 -0.199 0.000 0.914 426 L HN -0.019 nan 8.230 nan 0.000 0.439 427 A N -0.269 122.452 122.820 -0.166 0.000 1.855 427 A HA -0.230 4.090 4.320 -0.001 0.000 0.215 427 A C 2.423 179.910 177.584 -0.162 0.000 1.191 427 A CA 2.355 54.270 52.037 -0.203 0.000 0.613 427 A CB -0.993 17.793 19.000 -0.357 0.000 0.829 427 A HN 0.377 nan 8.150 nan 0.000 0.442 428 T N 0.071 114.503 114.554 -0.205 0.000 2.569 428 T HA -0.221 4.129 4.350 -0.001 0.000 0.263 428 T C 2.189 176.877 174.700 -0.020 0.000 1.074 428 T CA 3.451 65.451 62.100 -0.166 0.000 1.176 428 T CB -0.945 67.790 68.868 -0.221 0.000 0.863 428 T HN 0.836 nan 8.240 nan 0.000 0.410 429 S N 1.626 117.352 115.700 0.043 0.000 2.452 429 S HA -0.373 4.096 4.470 -0.001 0.000 0.253 429 S C 1.851 176.531 174.600 0.134 0.000 1.061 429 S CA 2.319 60.588 58.200 0.115 0.000 1.273 429 S CB -1.783 61.529 63.200 0.187 0.000 1.191 429 S HN 0.761 nan 8.310 nan 0.000 0.430 430 H N 0.842 119.875 119.070 -0.062 0.000 2.325 430 H HA -0.082 4.474 4.556 -0.001 0.000 0.293 430 H C 1.766 176.984 175.328 -0.183 0.000 1.106 430 H CA 1.541 57.501 56.048 -0.146 0.000 1.247 430 H CB -1.093 28.588 29.762 -0.134 0.000 1.359 430 H HN 0.551 nan 8.280 nan 0.000 0.488 431 F N 0.488 120.363 119.950 -0.125 0.000 2.043 431 F HA -0.300 4.227 4.527 -0.001 0.000 0.297 431 F C 2.426 178.110 175.800 -0.194 0.000 1.121 431 F CA 1.292 59.167 58.000 -0.209 0.000 1.199 431 F CB -0.382 38.547 39.000 -0.119 0.000 0.968 431 F HN -0.053 nan 8.300 nan 0.000 0.478 432 V N 1.358 121.391 119.914 0.199 0.000 2.317 432 V HA -0.372 3.747 4.120 -0.001 0.000 0.251 432 V C 2.269 178.289 176.094 -0.124 0.000 1.065 432 V CA 2.081 64.367 62.300 -0.023 0.000 1.049 432 V CB -0.790 30.950 31.823 -0.139 0.000 0.651 432 V HN 0.389 nan 8.190 nan 0.000 0.450 433 L N -0.051 121.095 121.223 -0.128 0.000 1.993 433 L HA -0.070 4.270 4.340 -0.001 0.000 0.206 433 L C 2.818 179.471 176.870 -0.362 0.000 1.074 433 L CA 1.741 56.451 54.840 -0.218 0.000 0.746 433 L CB -1.344 40.498 42.059 -0.362 0.000 0.896 433 L HN 0.335 nan 8.230 nan 0.000 0.435 434 A N 0.047 122.528 122.820 -0.565 0.000 2.032 434 A HA -0.266 4.054 4.320 -0.001 0.000 0.221 434 A C 2.085 179.423 177.584 -0.410 0.000 1.165 434 A CA 1.691 53.301 52.037 -0.712 0.000 0.645 434 A CB -0.790 17.517 19.000 -1.156 0.000 0.807 434 A HN 0.436 nan 8.150 nan 0.000 0.453 435 F N -0.379 119.387 119.950 -0.307 0.000 1.992 435 F HA -0.074 4.453 4.527 -0.001 0.000 0.292 435 F C 1.959 177.951 175.800 0.319 0.000 1.192 435 F CA 1.118 59.231 58.000 0.190 0.000 1.157 435 F CB -1.316 37.868 39.000 0.307 0.000 0.981 435 F HN 0.261 nan 8.300 nan 0.000 0.483 436 F N -0.094 119.555 119.950 -0.503 0.000 2.076 436 F HA -0.432 4.095 4.527 -0.001 0.000 0.294 436 F C 2.581 178.263 175.800 -0.198 0.000 1.078 436 F CA 1.637 59.332 58.000 -0.510 0.000 1.247 436 F CB -0.963 37.986 39.000 -0.085 0.000 0.984 436 F HN 0.108 nan 8.300 nan 0.000 0.491 437 F N -0.565 119.363 119.950 -0.036 0.000 2.091 437 F HA -0.316 4.210 4.527 -0.001 0.000 0.299 437 F C 2.307 178.103 175.800 -0.007 0.000 1.103 437 F CA 0.815 58.802 58.000 -0.021 0.000 1.228 437 F CB -0.538 38.450 39.000 -0.020 0.000 0.984 437 F HN -0.056 nan 8.300 nan 0.000 0.477 438 L N -0.059 121.277 121.223 0.188 0.000 2.127 438 L HA -0.161 4.179 4.340 -0.001 0.000 0.211 438 L C 2.180 179.074 176.870 0.040 0.000 1.089 438 L CA 1.311 56.220 54.840 0.114 0.000 0.757 438 L CB -0.622 41.571 42.059 0.224 0.000 0.899 438 L HN 0.105 nan 8.230 nan 0.000 0.434 439 V N -1.081 118.791 119.914 -0.070 0.000 3.306 439 V HA 0.109 4.229 4.120 -0.001 0.000 0.264 439 V C 2.070 178.143 176.094 -0.035 0.000 1.149 439 V CA 1.154 63.420 62.300 -0.056 0.000 1.143 439 V CB -0.144 31.577 31.823 -0.171 0.000 0.767 439 V HN 0.498 nan 8.190 nan 0.000 0.476 440 G N -0.800 107.960 108.800 -0.067 0.000 2.494 440 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 440 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 440 G C 1.369 176.270 174.900 0.002 0.000 1.140 440 G CA 0.818 45.836 45.100 -0.136 0.000 0.801 440 G HN 0.772 nan 8.290 nan 0.000 0.536 441 H N -0.220 118.838 119.070 -0.020 0.000 2.403 441 H HA 0.198 4.754 4.556 -0.001 0.000 0.298 441 H C 2.320 177.668 175.328 0.032 0.000 1.059 441 H CA 0.399 56.467 56.048 0.033 0.000 1.363 441 H CB -0.086 29.709 29.762 0.055 0.000 1.410 441 H HN 0.173 nan 8.280 nan 0.000 0.528 442 L N 0.153 121.621 121.223 0.407 0.000 1.955 442 L HA -0.264 4.075 4.340 -0.001 0.000 0.213 442 L C 2.465 179.407 176.870 0.120 0.000 1.072 442 L CA 1.852 56.866 54.840 0.289 0.000 0.755 442 L CB -1.151 41.029 42.059 0.201 0.000 0.888 442 L HN 0.615 nan 8.230 nan 0.000 0.432 443 W N 0.981 122.207 121.300 -0.123 0.000 2.312 443 W HA -0.393 4.266 4.660 -0.001 0.000 0.351 443 W C 2.756 179.151 176.519 -0.206 0.000 1.454 443 W CA 2.388 59.583 57.345 -0.250 0.000 1.340 443 W CB -0.581 28.570 29.460 -0.515 0.000 1.070 443 W HN 0.365 nan 8.180 nan 0.000 0.472 444 H N -0.556 118.443 119.070 -0.118 0.000 2.284 444 H HA -0.012 4.543 4.556 -0.001 0.000 0.304 444 H C 2.351 177.536 175.328 -0.239 0.000 1.069 444 H CA 1.697 57.599 56.048 -0.243 0.000 1.327 444 H CB -1.363 28.338 29.762 -0.102 0.000 1.387 444 H HN 0.245 nan 8.280 nan 0.000 0.498 445 A N 0.930 123.689 122.820 -0.102 0.000 2.139 445 A HA -0.127 4.193 4.320 -0.001 0.000 0.221 445 A C 2.638 180.131 177.584 -0.152 0.000 1.159 445 A CA 1.676 53.596 52.037 -0.197 0.000 0.662 445 A CB -0.976 17.728 19.000 -0.493 0.000 0.796 445 A HN 0.511 nan 8.150 nan 0.000 0.463 446 G N -0.323 108.387 108.800 -0.149 0.000 2.608 446 G HA2 0.052 4.011 3.960 -0.001 0.000 0.210 446 G HA3 0.052 4.011 3.960 -0.001 0.000 0.210 446 G C 1.589 176.387 174.900 -0.169 0.000 1.139 446 G CA 0.696 45.718 45.100 -0.130 0.000 0.812 446 G HN 0.685 nan 8.290 nan 0.000 0.529 447 R N 0.673 121.014 120.500 -0.265 0.000 2.066 447 R HA 0.395 4.735 4.340 -0.001 0.000 0.224 447 R C 2.449 178.628 176.300 -0.202 0.000 1.122 447 R CA 1.580 57.517 56.100 -0.272 0.000 0.974 447 R CB -0.807 29.242 30.300 -0.418 0.000 0.871 447 R HN 0.063 nan 8.270 nan 0.000 0.435 448 A N 0.771 123.480 122.820 -0.186 0.000 2.186 448 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 448 A C 2.053 179.533 177.584 -0.172 0.000 1.159 448 A CA 1.407 53.337 52.037 -0.179 0.000 0.680 448 A CB -0.516 18.376 19.000 -0.180 0.000 0.787 448 A HN 0.313 nan 8.150 nan 0.000 0.467 449 R N -0.376 120.028 120.500 -0.161 0.000 2.276 449 R HA 0.262 4.601 4.340 -0.001 0.000 0.196 449 R C 1.565 177.701 176.300 -0.273 0.000 0.961 449 R CA 1.177 57.183 56.100 -0.157 0.000 1.024 449 R CB -0.681 29.562 30.300 -0.095 0.000 0.940 449 R HN 0.324 nan 8.270 nan 0.000 0.480 450 A N -0.733 121.911 122.820 -0.293 0.000 2.220 450 A HA 0.404 4.724 4.320 -0.001 0.000 0.211 450 A C 1.939 179.265 177.584 -0.430 0.000 1.176 450 A CA 0.652 52.396 52.037 -0.488 0.000 0.834 450 A CB -0.178 18.717 19.000 -0.175 0.000 0.868 450 A HN 0.326 nan 8.150 nan 0.000 0.488 451 A N 0.358 123.016 122.820 -0.270 0.000 1.835 451 A HA 0.334 4.654 4.320 -0.001 0.000 0.213 451 A C 2.233 179.698 177.584 -0.200 0.000 1.210 451 A CA 1.324 53.249 52.037 -0.188 0.000 0.605 451 A CB -1.119 17.797 19.000 -0.138 0.000 0.860 451 A HN 1.071 nan 8.150 nan 0.000 0.447 452 A N -1.078 121.630 122.820 -0.187 0.000 2.276 452 A HA 0.364 4.683 4.320 -0.001 0.000 0.205 452 A C 1.560 179.019 177.584 -0.208 0.000 1.234 452 A CA 1.645 53.598 52.037 -0.140 0.000 0.797 452 A CB -0.699 18.246 19.000 -0.090 0.000 0.769 452 A HN 1.196 nan 8.150 nan 0.000 0.491 453 A N -3.108 119.483 122.820 -0.381 0.000 2.295 453 A HA 0.474 4.794 4.320 -0.001 0.000 0.193 453 A C 1.682 178.937 177.584 -0.548 0.000 1.512 453 A CA 0.910 52.569 52.037 -0.630 0.000 1.103 453 A CB -0.339 17.820 19.000 -1.401 0.000 1.331 453 A HN 1.827 nan 8.150 nan 0.000 0.501 454 G N -0.380 108.193 108.800 -0.379 0.000 2.155 454 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.257 454 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.257 454 G C 0.675 175.608 174.900 0.055 0.000 0.983 454 G CA 0.723 45.751 45.100 -0.120 0.000 0.676 454 G HN 0.625 nan 8.290 nan 0.000 0.528 455 F N 1.168 121.108 119.950 -0.016 0.000 2.416 455 F HA 0.152 4.679 4.527 -0.001 0.000 0.296 455 F C 1.659 177.446 175.800 -0.021 0.000 1.099 455 F CA 0.135 58.124 58.000 -0.018 0.000 1.427 455 F CB -0.048 38.935 39.000 -0.028 0.000 1.079 455 F HN 0.413 nan 8.300 nan 0.000 0.536 456 E N 2.465 122.710 120.200 0.074 0.000 2.481 456 E HA 0.040 4.389 4.350 -0.001 0.000 0.240 456 E C -0.157 176.471 176.600 0.047 0.000 1.193 456 E CA 0.363 56.775 56.400 0.021 0.000 0.955 456 E CB -0.112 29.558 29.700 -0.049 0.000 1.006 456 E HN 0.424 nan 8.360 nan 0.000 0.483 457 K N 1.508 121.946 120.400 0.063 0.000 2.711 457 K HA 0.003 4.322 4.320 -0.001 0.000 0.165 457 K C 0.393 177.036 176.600 0.071 0.000 1.288 457 K CA 0.026 56.355 56.287 0.069 0.000 0.674 457 K CB -1.180 31.361 32.500 0.068 0.000 2.650 457 K HN 0.888 nan 8.250 nan 0.000 0.658 458 G N 0.460 109.307 108.800 0.079 0.000 2.512 458 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.210 458 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.210 458 G C -0.871 174.073 174.900 0.074 0.000 1.295 458 G CA -0.396 44.744 45.100 0.065 0.000 0.934 458 G HN 0.033 nan 8.290 nan 0.000 0.554 459 I N 0.385 120.978 120.570 0.038 0.000 2.982 459 I HA 0.466 4.636 4.170 -0.001 0.000 0.312 459 I C 0.044 176.178 176.117 0.030 0.000 1.041 459 I CA -1.024 60.291 61.300 0.025 0.000 1.053 459 I CB 1.682 39.665 38.000 -0.028 0.000 1.248 459 I HN 0.473 nan 8.210 nan 0.000 0.471 460 D N 1.902 122.319 120.400 0.028 0.000 2.352 460 D HA 0.087 4.727 4.640 -0.001 0.000 0.245 460 D C 1.229 177.539 176.300 0.016 0.000 1.224 460 D CA -0.144 53.872 54.000 0.027 0.000 0.879 460 D CB 0.663 41.482 40.800 0.031 0.000 1.057 460 D HN 0.424 nan 8.370 nan 0.000 0.491 461 R N 3.154 123.664 120.500 0.016 0.000 2.397 461 R HA -0.248 4.091 4.340 -0.001 0.000 0.261 461 R C 1.497 177.803 176.300 0.009 0.000 1.218 461 R CA 2.234 58.342 56.100 0.012 0.000 1.055 461 R CB 0.160 30.469 30.300 0.015 0.000 0.864 461 R HN 0.616 nan 8.270 nan 0.000 0.496 462 E N -2.186 118.020 120.200 0.010 0.000 2.332 462 E HA 0.032 4.382 4.350 -0.001 0.000 0.202 462 E C 0.047 176.650 176.600 0.005 0.000 0.877 462 E CA 0.360 56.764 56.400 0.007 0.000 0.979 462 E CB 0.272 29.977 29.700 0.010 0.000 0.969 462 E HN 0.230 nan 8.360 nan 0.000 0.495 463 S N 1.954 117.658 115.700 0.006 0.000 2.222 463 S HA 0.161 4.631 4.470 -0.001 0.000 0.173 463 S C -0.349 174.247 174.600 -0.006 0.000 1.466 463 S CA -0.892 57.310 58.200 0.002 0.000 1.184 463 S CB -0.207 62.998 63.200 0.009 0.000 1.168 463 S HN 0.327 nan 8.310 nan 0.000 0.475 464 E N 1.165 121.357 120.200 -0.014 0.000 2.070 464 E HA 0.251 4.600 4.350 -0.001 0.000 0.282 464 E C -2.169 174.409 176.600 -0.038 0.000 1.104 464 E CA -1.972 54.410 56.400 -0.030 0.000 0.876 464 E CB 0.402 30.085 29.700 -0.028 0.000 1.055 464 E HN 0.179 nan 8.360 nan 0.000 0.401 465 P HA -0.257 nan 4.420 nan 0.000 0.219 465 P C 0.888 178.157 177.300 -0.052 0.000 1.147 465 P CA 0.937 64.003 63.100 -0.056 0.000 0.821 465 P CB 0.166 31.809 31.700 -0.095 0.000 0.771 466 V N -1.857 118.024 119.914 -0.054 0.000 3.354 466 V HA -0.018 4.102 4.120 -0.001 0.000 0.258 466 V C 2.001 178.077 176.094 -0.029 0.000 1.159 466 V CA 0.703 62.977 62.300 -0.043 0.000 1.125 466 V CB -0.687 31.108 31.823 -0.047 0.000 0.774 466 V HN 0.129 nan 8.190 nan 0.000 0.464 467 L N 0.986 122.193 121.223 -0.026 0.000 2.599 467 L HA 0.083 4.423 4.340 -0.001 0.000 0.230 467 L C 1.270 178.131 176.870 -0.014 0.000 1.141 467 L CA 0.732 55.562 54.840 -0.017 0.000 0.877 467 L CB 0.211 42.262 42.059 -0.014 0.000 1.009 467 L HN 0.515 nan 8.230 nan 0.000 0.447 468 S N -1.007 114.683 115.700 -0.016 0.000 2.422 468 S HA 0.495 4.965 4.470 -0.001 0.000 0.226 468 S C -0.272 174.320 174.600 -0.013 0.000 1.242 468 S CA -0.673 57.520 58.200 -0.011 0.000 1.231 468 S CB 0.209 63.403 63.200 -0.009 0.000 1.067 468 S HN 0.110 nan 8.310 nan 0.000 0.462 469 M N 2.605 122.197 119.600 -0.014 0.000 2.378 469 M HA 0.421 4.901 4.480 -0.001 0.000 0.289 469 M C -2.704 173.590 176.300 -0.011 0.000 1.136 469 M CA -1.786 53.506 55.300 -0.014 0.000 0.917 469 M CB 2.829 35.417 32.600 -0.019 0.000 1.669 469 M HN -0.040 nan 8.290 nan 0.000 0.461 470 P HA 0.051 nan 4.420 nan 0.000 0.245 470 P C -0.729 176.566 177.300 -0.008 0.000 1.670 470 P CA 0.095 63.191 63.100 -0.007 0.000 1.146 470 P CB -0.529 31.167 31.700 -0.006 0.000 1.954 471 S N 2.547 118.242 115.700 -0.009 0.000 3.712 471 S HA -0.112 4.358 4.470 -0.001 0.000 0.442 471 S C 1.745 176.340 174.600 -0.008 0.000 1.086 471 S CA -0.266 57.928 58.200 -0.009 0.000 1.356 471 S CB -0.384 62.810 63.200 -0.009 0.000 0.876 471 S HN 0.272 nan 8.310 nan 0.000 0.547 472 L N 1.276 122.494 121.223 -0.008 0.000 2.302 472 L HA -0.079 4.261 4.340 -0.001 0.000 0.218 472 L C 0.791 177.658 176.870 -0.006 0.000 1.100 472 L CA 1.197 56.033 54.840 -0.007 0.000 0.774 472 L CB -1.198 40.856 42.059 -0.007 0.000 0.896 472 L HN 0.552 nan 8.230 nan 0.000 0.439 473 D N 0.000 120.397 120.400 -0.006 0.000 6.856 473 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 473 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 473 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 473 D HN 0.000 nan 8.370 nan 0.000 0.683