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 2ckq_1_B DATA FIRST_RESID 82 DATA SEQUENCE QPEPRTRRRA YLWCKEFLPG AWRGLREDEF HISVIRGGLS NMLFQCSLPD DATA SEQUENCE TTATLGDEPR KVLLRLYGAI XXXXXXXXXX XXXXXXXXXX XXXEAMVLES DATA SEQUENCE VMFAILAERS LGPKLYGIFP QGRLEQFIPS RRLDTEELSL PDISAEIAEK DATA SEQUENCE MATFHGMKMP FNKEPKWLFG TMEKYLKEVL RIKFTEESRI KKLHKLLSYN DATA SEQUENCE LPLELENLRS LLESTPSPVV FCHNDCQEGN ILLLEGRXXX XXQKLMLIDF DATA SEQUENCE EYSSYNYRGF DIGNHFCEWM YDYSYEKYPF FRANIRKYPT KKQQLHFISS DATA SEQUENCE YLPAFQNDFE NLSTEEKSII KEEMLLEVNR FALASHFLWG LWSIVQAKIS DATA SEQUENCE SIEFGYMDYA QARFDAYFHQ KRKLGV 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 82 Q HA 0.000 nan 4.340 nan 0.000 0.214 82 Q C 0.000 176.046 176.000 0.076 0.000 1.003 82 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 82 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 83 P HA 0.540 nan 4.420 nan 0.000 0.263 83 P C 0.142 177.503 177.300 0.102 0.000 1.195 83 P CA 1.326 64.469 63.100 0.072 0.000 0.762 83 P CB -0.610 31.120 31.700 0.050 0.000 0.799 84 E N 2.686 122.969 120.200 0.138 0.000 2.416 84 E HA 0.568 4.914 4.350 -0.006 0.000 0.254 84 E C -0.968 175.709 176.600 0.129 0.000 1.241 84 E CA 0.014 56.529 56.400 0.193 0.000 0.969 84 E CB -1.389 28.448 29.700 0.228 0.000 0.999 84 E HN 0.805 nan 8.360 nan 0.000 0.481 85 P HA 0.476 nan 4.420 nan 0.000 0.272 85 P C 1.213 178.551 177.300 0.062 0.000 1.223 85 P CA 1.329 64.485 63.100 0.093 0.000 0.784 85 P CB 0.272 32.033 31.700 0.102 0.000 0.923 86 R N 0.613 121.138 120.500 0.042 0.000 2.228 86 R HA -0.148 4.188 4.340 -0.006 0.000 0.264 86 R C 1.599 177.904 176.300 0.009 0.000 1.179 86 R CA 2.818 58.930 56.100 0.021 0.000 0.998 86 R CB -2.230 28.079 30.300 0.014 0.000 0.885 86 R HN 0.671 nan 8.270 nan 0.000 0.466 87 T N 1.157 115.716 114.554 0.009 0.000 3.843 87 T HA 0.161 4.507 4.350 -0.006 0.000 0.227 87 T C 1.280 175.966 174.700 -0.024 0.000 1.043 87 T CA 0.144 62.232 62.100 -0.019 0.000 1.012 87 T CB 0.056 68.906 68.868 -0.030 0.000 1.279 87 T HN 0.703 nan 8.240 nan 0.000 0.730 88 R N 1.286 121.794 120.500 0.013 0.000 2.280 88 R HA 0.046 4.382 4.340 -0.006 0.000 0.207 88 R C 1.655 178.003 176.300 0.080 0.000 1.043 88 R CA 0.559 56.703 56.100 0.074 0.000 1.006 88 R CB -0.137 30.251 30.300 0.147 0.000 0.885 88 R HN 0.347 nan 8.270 nan 0.000 0.467 89 R N 0.719 121.210 120.500 -0.016 0.000 2.092 89 R HA -0.004 4.332 4.340 -0.006 0.000 0.231 89 R C 2.338 178.543 176.300 -0.158 0.000 1.119 89 R CA 1.556 57.620 56.100 -0.059 0.000 0.970 89 R CB -0.227 30.023 30.300 -0.083 0.000 0.864 89 R HN 0.290 nan 8.270 nan 0.000 0.440 90 R N 0.424 120.759 120.500 -0.275 0.000 2.081 90 R HA -0.058 4.278 4.340 -0.006 0.000 0.235 90 R C 2.377 178.315 176.300 -0.603 0.000 1.131 90 R CA 1.325 57.042 56.100 -0.638 0.000 0.960 90 R CB -0.376 29.506 30.300 -0.698 0.000 0.856 90 R HN 0.197 nan 8.270 nan 0.000 0.436 91 A N 0.780 123.506 122.820 -0.157 0.000 1.877 91 A HA -0.242 4.074 4.320 -0.006 0.000 0.216 91 A C 2.015 179.544 177.584 -0.093 0.000 1.186 91 A CA 1.388 53.488 52.037 0.105 0.000 0.620 91 A CB -0.826 18.276 19.000 0.169 0.000 0.822 91 A HN 0.467 nan 8.150 nan 0.000 0.443 92 Y N 0.530 120.519 120.300 -0.517 0.000 2.097 92 Y HA -0.220 4.326 4.550 -0.006 0.000 0.282 92 Y C 2.684 178.279 175.900 -0.509 0.000 1.152 92 Y CA 2.463 59.963 58.100 -0.999 0.000 1.136 92 Y CB -0.628 37.346 38.460 -0.810 0.000 0.975 92 Y HN 0.272 nan 8.280 nan 0.000 0.498 93 L N -1.402 119.504 121.223 -0.527 0.000 2.083 93 L HA -0.141 4.195 4.340 -0.006 0.000 0.209 93 L C 2.349 178.986 176.870 -0.388 0.000 1.083 93 L CA 2.194 56.712 54.840 -0.537 0.000 0.752 93 L CB -1.923 39.867 42.059 -0.447 0.000 0.899 93 L HN 0.594 nan 8.230 nan 0.000 0.433 94 W N -0.821 120.280 121.300 -0.331 0.000 2.381 94 W HA -0.102 4.554 4.660 -0.006 0.000 0.301 94 W C 2.752 179.161 176.519 -0.182 0.000 1.205 94 W CA 1.390 58.554 57.345 -0.302 0.000 1.285 94 W CB -1.103 27.998 29.460 -0.599 0.000 1.133 94 W HN 0.459 nan 8.180 nan 0.000 0.521 95 C N -0.095 119.164 119.300 -0.068 0.000 2.436 95 C HA -0.172 4.284 4.460 -0.006 0.000 0.277 95 C C 2.780 177.680 174.990 -0.150 0.000 1.241 95 C CA 1.104 60.000 59.018 -0.204 0.000 1.721 95 C CB -1.182 26.423 27.740 -0.224 0.000 2.043 95 C HN 0.293 nan 8.230 nan 0.000 0.472 96 K N 0.633 120.882 120.400 -0.252 0.000 2.127 96 K HA -0.226 4.090 4.320 -0.006 0.000 0.208 96 K C 1.839 178.368 176.600 -0.117 0.000 1.047 96 K CA 1.752 57.906 56.287 -0.222 0.000 0.927 96 K CB -0.182 31.975 32.500 -0.572 0.000 0.716 96 K HN 0.605 nan 8.250 nan 0.000 0.450 97 E N -1.398 118.739 120.200 -0.105 0.000 2.140 97 E HA -0.051 4.295 4.350 -0.006 0.000 0.191 97 E C 1.687 178.174 176.600 -0.188 0.000 0.973 97 E CA 0.632 56.949 56.400 -0.139 0.000 0.829 97 E CB 0.115 29.714 29.700 -0.168 0.000 0.781 97 E HN 0.263 nan 8.360 nan 0.000 0.466 98 F N 0.494 120.398 119.950 -0.076 0.000 2.619 98 F HA 0.161 4.684 4.527 -0.007 0.000 0.293 98 F C 0.830 176.588 175.800 -0.070 0.000 1.119 98 F CA 0.158 58.133 58.000 -0.041 0.000 1.445 98 F CB 0.535 39.528 39.000 -0.011 0.000 1.119 98 F HN -0.185 nan 8.300 nan 0.000 0.573 99 L N 2.122 123.347 121.223 0.004 0.000 2.309 99 L HA 0.391 4.728 4.340 -0.006 0.000 0.282 99 L C -2.219 174.676 176.870 0.042 0.000 1.036 99 L CA -2.127 52.638 54.840 -0.126 0.000 0.806 99 L CB 1.047 42.713 42.059 -0.654 0.000 1.220 99 L HN -0.259 nan 8.230 nan 0.000 0.429 100 P HA 0.371 nan 4.420 nan 0.000 0.293 100 P C 0.372 177.787 177.300 0.191 0.000 1.304 100 P CA 0.190 63.358 63.100 0.113 0.000 0.767 100 P CB 1.100 32.850 31.700 0.084 0.000 1.247 101 G N 0.027 108.903 108.800 0.127 0.000 2.531 101 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.274 101 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.274 101 G C 1.178 176.129 174.900 0.085 0.000 1.159 101 G CA 1.088 46.251 45.100 0.105 0.000 0.969 101 G HN 0.641 nan 8.290 nan 0.000 0.554 102 A N -0.985 121.850 122.820 0.025 0.000 2.024 102 A HA 0.056 4.372 4.320 -0.006 0.000 0.220 102 A C 2.116 179.652 177.584 -0.080 0.000 1.164 102 A CA 2.269 54.258 52.037 -0.079 0.000 0.643 102 A CB -0.626 18.255 19.000 -0.198 0.000 0.806 102 A HN 0.839 nan 8.150 nan 0.000 0.451 103 W N -0.711 120.595 121.300 0.011 0.000 2.388 103 W HA -0.067 4.589 4.660 -0.006 0.000 0.294 103 W C 2.445 178.944 176.519 -0.034 0.000 1.212 103 W CA 1.226 58.572 57.345 0.002 0.000 1.271 103 W CB -0.189 29.267 29.460 -0.007 0.000 1.126 103 W HN 0.178 nan 8.180 nan 0.000 0.535 104 R N -0.079 120.531 120.500 0.183 0.000 2.103 104 R HA -0.115 4.221 4.340 -0.006 0.000 0.242 104 R C 2.059 178.385 176.300 0.043 0.000 1.142 104 R CA 1.699 57.844 56.100 0.075 0.000 0.960 104 R CB -1.098 29.234 30.300 0.053 0.000 0.858 104 R HN 0.167 nan 8.270 nan 0.000 0.439 105 G N -1.354 107.471 108.800 0.043 0.000 3.605 105 G HA2 0.177 4.133 3.960 -0.006 0.000 0.277 105 G HA3 0.177 4.133 3.960 -0.006 0.000 0.277 105 G C -0.508 174.416 174.900 0.040 0.000 1.093 105 G CA -0.471 44.648 45.100 0.030 0.000 0.821 105 G HN 0.075 nan 8.290 nan 0.000 0.532 106 L N 1.180 122.445 121.223 0.069 0.000 2.349 106 L HA 0.491 4.827 4.340 -0.006 0.000 0.275 106 L C 0.491 177.492 176.870 0.219 0.000 1.115 106 L CA -0.582 54.323 54.840 0.109 0.000 0.820 106 L CB 0.730 42.865 42.059 0.127 0.000 1.135 106 L HN 0.043 nan 8.230 nan 0.000 0.445 107 R N 2.288 122.871 120.500 0.139 0.000 2.459 107 R HA 0.128 4.464 4.340 -0.006 0.000 0.281 107 R C 0.925 177.179 176.300 -0.077 0.000 1.050 107 R CA -0.175 55.968 56.100 0.072 0.000 1.055 107 R CB 1.002 31.299 30.300 -0.005 0.000 1.045 107 R HN 0.764 nan 8.270 nan 0.000 0.495 108 E N 1.575 121.478 120.200 -0.495 0.000 2.209 108 E HA -0.260 4.086 4.350 -0.006 0.000 0.196 108 E C 0.725 177.119 176.600 -0.343 0.000 0.993 108 E CA 2.315 58.136 56.400 -0.965 0.000 0.819 108 E CB -0.102 28.952 29.700 -1.077 0.000 0.745 108 E HN 0.771 nan 8.360 nan 0.000 0.477 109 D N 0.262 120.539 120.400 -0.205 0.000 2.317 109 D HA -0.164 4.473 4.640 -0.006 0.000 0.211 109 D C 1.038 177.264 176.300 -0.122 0.000 0.966 109 D CA 0.981 54.902 54.000 -0.133 0.000 0.876 109 D CB -0.167 40.573 40.800 -0.101 0.000 0.927 109 D HN 0.623 nan 8.370 nan 0.000 0.519 110 E N -0.547 119.600 120.200 -0.088 0.000 2.496 110 E HA 0.092 4.438 4.350 -0.006 0.000 0.200 110 E C -0.563 175.983 176.600 -0.090 0.000 1.016 110 E CA -0.783 55.553 56.400 -0.107 0.000 0.962 110 E CB -0.207 29.471 29.700 -0.036 0.000 1.071 110 E HN 0.235 nan 8.360 nan 0.000 0.457 111 F N 2.886 122.696 119.950 -0.234 0.000 2.410 111 F HA 0.271 4.794 4.527 -0.007 0.000 0.349 111 F C -0.281 175.380 175.800 -0.231 0.000 1.117 111 F CA -1.086 56.859 58.000 -0.092 0.000 1.104 111 F CB 0.509 39.557 39.000 0.081 0.000 1.122 111 F HN 0.013 nan 8.300 nan 0.000 0.483 112 H N 7.724 126.535 119.070 -0.431 0.000 2.459 112 H HA 0.565 5.117 4.556 -0.006 0.000 0.332 112 H C -0.593 174.339 175.328 -0.659 0.000 1.094 112 H CA -0.538 55.258 56.048 -0.420 0.000 1.224 112 H CB 2.252 31.893 29.762 -0.201 0.000 1.449 112 H HN 0.741 nan 8.280 nan 0.000 0.484 113 I N 1.955 122.317 120.570 -0.347 0.000 2.841 113 I HA 0.300 4.466 4.170 -0.006 0.000 0.298 113 I C -1.144 174.968 176.117 -0.009 0.000 1.304 113 I CA -0.351 60.815 61.300 -0.222 0.000 1.019 113 I CB 1.930 39.748 38.000 -0.302 0.000 1.282 113 I HN 0.675 nan 8.210 nan 0.000 0.432 114 S N 5.265 121.019 115.700 0.091 0.000 2.556 114 S HA 0.805 5.271 4.470 -0.006 0.000 0.271 114 S C -0.531 174.195 174.600 0.210 0.000 1.135 114 S CA -0.630 57.650 58.200 0.133 0.000 0.858 114 S CB 1.215 64.460 63.200 0.074 0.000 1.114 114 S HN 0.876 nan 8.310 nan 0.000 0.468 115 V N 1.951 121.973 119.914 0.179 0.000 2.686 115 V HA 0.658 4.774 4.120 -0.006 0.000 0.295 115 V C -0.052 176.044 176.094 0.003 0.000 1.055 115 V CA -0.458 61.880 62.300 0.063 0.000 1.050 115 V CB 0.099 31.944 31.823 0.036 0.000 0.984 115 V HN 0.849 nan 8.190 nan 0.000 0.482 116 I N 5.027 125.550 120.570 -0.079 0.000 2.406 116 I HA 0.466 4.632 4.170 -0.006 0.000 0.290 116 I C 0.959 177.032 176.117 -0.074 0.000 0.999 116 I CA -0.570 60.711 61.300 -0.032 0.000 1.124 116 I CB 1.690 39.699 38.000 0.015 0.000 1.289 116 I HN 0.718 nan 8.210 nan 0.000 0.441 117 R N 3.654 124.134 120.500 -0.034 0.000 2.280 117 R HA 0.086 4.423 4.340 -0.006 0.000 0.195 117 R C 1.848 178.124 176.300 -0.040 0.000 0.935 117 R CA 0.550 56.624 56.100 -0.042 0.000 1.033 117 R CB 0.334 30.623 30.300 -0.017 0.000 0.964 117 R HN 0.918 nan 8.270 nan 0.000 0.489 118 G N 0.741 109.525 108.800 -0.027 0.000 2.418 118 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.217 118 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.217 118 G C 0.809 175.661 174.900 -0.080 0.000 1.158 118 G CA 0.692 45.778 45.100 -0.024 0.000 0.771 118 G HN 0.363 nan 8.290 nan 0.000 0.545 119 G N -0.836 107.909 108.800 -0.092 0.000 2.569 119 G HA2 0.416 4.373 3.960 -0.006 0.000 0.249 119 G HA3 0.416 4.373 3.960 -0.006 0.000 0.249 119 G C 0.367 175.179 174.900 -0.147 0.000 1.216 119 G CA -0.583 44.446 45.100 -0.118 0.000 0.845 119 G HN 0.242 nan 8.290 nan 0.000 0.568 120 L N 0.579 121.705 121.223 -0.161 0.000 2.966 120 L HA 0.187 4.523 4.340 -0.006 0.000 0.262 120 L C 1.844 178.836 176.870 0.204 0.000 1.165 120 L CA 0.017 54.796 54.840 -0.101 0.000 0.978 120 L CB 0.571 42.397 42.059 -0.388 0.000 1.337 120 L HN 0.513 nan 8.230 nan 0.000 0.563 121 S N -0.662 115.151 115.700 0.188 0.000 2.877 121 S HA 0.187 4.653 4.470 -0.006 0.000 0.230 121 S C 0.495 175.185 174.600 0.150 0.000 0.999 121 S CA -0.014 58.349 58.200 0.272 0.000 0.866 121 S CB 0.254 63.665 63.200 0.352 0.000 0.819 121 S HN 0.335 nan 8.310 nan 0.000 0.607 122 N N 0.307 119.069 118.700 0.103 0.000 2.477 122 N HA 0.482 5.218 4.740 -0.006 0.000 0.284 122 N C -0.983 174.531 175.510 0.006 0.000 1.182 122 N CA -0.331 52.764 53.050 0.076 0.000 0.949 122 N CB 0.828 39.369 38.487 0.090 0.000 1.204 122 N HN 0.133 nan 8.380 nan 0.000 0.526 123 M N 1.504 121.093 119.600 -0.018 0.000 2.367 123 M HA 0.408 4.885 4.480 -0.006 0.000 0.339 123 M C -1.271 174.850 176.300 -0.298 0.000 1.177 123 M CA -0.709 54.490 55.300 -0.168 0.000 1.068 123 M CB 1.282 33.813 32.600 -0.115 0.000 1.602 123 M HN 0.356 nan 8.290 nan 0.000 0.457 124 L N 3.404 124.299 121.223 -0.548 0.000 2.431 124 L HA 0.702 5.038 4.340 -0.006 0.000 0.266 124 L C -1.896 174.602 176.870 -0.620 0.000 0.978 124 L CA -0.119 54.482 54.840 -0.398 0.000 0.822 124 L CB 1.897 43.873 42.059 -0.139 0.000 1.310 124 L HN 0.535 nan 8.230 nan 0.000 0.409 125 F N 1.860 121.870 119.950 0.100 0.000 2.588 125 F HA 0.547 5.070 4.527 -0.007 0.000 0.310 125 F C -0.322 175.561 175.800 0.138 0.000 1.082 125 F CA -0.649 57.420 58.000 0.116 0.000 0.929 125 F CB 1.882 40.962 39.000 0.133 0.000 1.254 125 F HN 0.438 nan 8.300 nan 0.000 0.455 126 Q N 2.046 122.025 119.800 0.298 0.000 2.290 126 Q HA 0.600 4.936 4.340 -0.006 0.000 0.259 126 Q C -1.661 174.421 176.000 0.136 0.000 0.941 126 Q CA -0.474 55.445 55.803 0.193 0.000 0.912 126 Q CB 1.323 30.105 28.738 0.074 0.000 1.244 126 Q HN 0.863 nan 8.270 nan 0.000 0.441 127 C N 2.997 122.393 119.300 0.159 0.000 2.382 127 C HA 0.827 5.283 4.460 -0.006 0.000 0.327 127 C C -0.546 174.626 174.990 0.304 0.000 1.250 127 C CA -0.629 58.499 59.018 0.184 0.000 1.707 127 C CB 0.761 28.731 27.740 0.383 0.000 2.272 127 C HN 0.897 nan 8.230 nan 0.000 0.506 128 S N 2.027 117.888 115.700 0.268 0.000 2.564 128 S HA 0.729 5.196 4.470 -0.006 0.000 0.274 128 S C -0.938 173.726 174.600 0.107 0.000 1.124 128 S CA -0.807 57.545 58.200 0.253 0.000 0.869 128 S CB 0.636 63.852 63.200 0.026 0.000 1.105 128 S HN 0.588 nan 8.310 nan 0.000 0.472 129 L N 1.545 122.659 121.223 -0.181 0.000 2.452 129 L HA 0.368 4.704 4.340 -0.006 0.000 0.267 129 L C -2.237 174.609 176.870 -0.041 0.000 1.188 129 L CA -1.861 52.795 54.840 -0.306 0.000 0.821 129 L CB -0.110 41.663 42.059 -0.477 0.000 1.102 129 L HN 0.400 nan 8.230 nan 0.000 0.470 130 P HA 0.028 nan 4.420 nan 0.000 0.271 130 P C -0.135 177.130 177.300 -0.058 0.000 1.218 130 P CA -0.262 62.877 63.100 0.065 0.000 0.780 130 P CB 0.579 32.358 31.700 0.132 0.000 0.901 131 D N 0.674 121.016 120.400 -0.097 0.000 2.123 131 D HA -0.147 4.489 4.640 -0.006 0.000 0.196 131 D C 1.813 178.084 176.300 -0.049 0.000 0.992 131 D CA 2.124 56.077 54.000 -0.078 0.000 0.833 131 D CB -0.628 40.121 40.800 -0.084 0.000 0.954 131 D HN 0.498 nan 8.370 nan 0.000 0.455 132 T N -1.761 112.773 114.554 -0.033 0.000 2.881 132 T HA -0.091 4.256 4.350 -0.006 0.000 0.270 132 T C 1.088 175.771 174.700 -0.029 0.000 1.068 132 T CA 0.761 62.847 62.100 -0.023 0.000 1.131 132 T CB -0.532 68.330 68.868 -0.009 0.000 0.871 132 T HN -0.124 nan 8.240 nan 0.000 0.479 133 T N 2.835 117.364 114.554 -0.041 0.000 2.851 133 T HA 0.619 4.965 4.350 -0.006 0.000 0.298 133 T C 0.052 174.711 174.700 -0.068 0.000 0.977 133 T CA -0.261 61.802 62.100 -0.061 0.000 1.126 133 T CB 0.967 69.778 68.868 -0.095 0.000 0.916 133 T HN 0.587 nan 8.240 nan 0.000 0.529 134 A N 3.293 126.079 122.820 -0.056 0.000 2.325 134 A HA 0.699 5.016 4.320 -0.006 0.000 0.333 134 A C 0.724 178.278 177.584 -0.050 0.000 1.155 134 A CA -0.942 51.068 52.037 -0.044 0.000 0.814 134 A CB 0.468 19.453 19.000 -0.025 0.000 1.206 134 A HN 0.831 nan 8.150 nan 0.000 0.482 135 T N 0.330 114.862 114.554 -0.037 0.000 2.898 135 T HA 0.392 4.739 4.350 -0.006 0.000 0.301 135 T C 0.489 175.187 174.700 -0.004 0.000 1.049 135 T CA -0.432 61.654 62.100 -0.024 0.000 1.095 135 T CB 0.218 69.090 68.868 0.006 0.000 0.976 135 T HN 0.435 nan 8.240 nan 0.000 0.539 136 L N 1.818 123.045 121.223 0.007 0.000 2.805 136 L HA 0.459 4.796 4.340 -0.006 0.000 0.237 136 L C 1.500 178.389 176.870 0.031 0.000 1.252 136 L CA -0.218 54.632 54.840 0.017 0.000 1.064 136 L CB -1.657 40.414 42.059 0.019 0.000 1.361 136 L HN 1.199 nan 8.230 nan 0.000 0.474 137 G N 0.435 109.256 108.800 0.034 0.000 2.713 137 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.215 137 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.215 137 G C 0.260 175.194 174.900 0.058 0.000 1.265 137 G CA 0.185 45.310 45.100 0.043 0.000 1.204 137 G HN 0.229 nan 8.290 nan 0.000 0.545 138 D N 1.894 122.334 120.400 0.066 0.000 2.133 138 D HA -0.033 4.603 4.640 -0.006 0.000 0.195 138 D C 1.522 177.880 176.300 0.095 0.000 0.997 138 D CA 1.642 55.691 54.000 0.082 0.000 0.840 138 D CB -0.155 40.697 40.800 0.086 0.000 0.947 138 D HN 0.675 nan 8.370 nan 0.000 0.452 139 E N 1.596 121.855 120.200 0.099 0.000 2.467 139 E HA -0.032 4.315 4.350 -0.006 0.000 0.264 139 E C -2.220 174.457 176.600 0.128 0.000 1.020 139 E CA -0.946 55.520 56.400 0.110 0.000 0.945 139 E CB -0.224 29.602 29.700 0.210 0.000 0.942 139 E HN 0.147 nan 8.360 nan 0.000 0.449 140 P HA 0.099 nan 4.420 nan 0.000 0.275 140 P C 0.219 177.720 177.300 0.334 0.000 1.227 140 P CA -0.056 63.129 63.100 0.143 0.000 0.781 140 P CB 0.794 32.480 31.700 -0.025 0.000 0.906 141 R N 1.148 121.789 120.500 0.235 0.000 2.161 141 R HA 0.281 4.618 4.340 -0.006 0.000 0.213 141 R C 1.365 177.832 176.300 0.277 0.000 1.055 141 R CA 1.619 57.833 56.100 0.189 0.000 0.996 141 R CB -1.013 29.326 30.300 0.066 0.000 0.901 141 R HN 0.734 nan 8.270 nan 0.000 0.456 142 K N -0.012 120.539 120.400 0.252 0.000 2.464 142 K HA 0.771 5.087 4.320 -0.006 0.000 0.253 142 K C -0.505 176.225 176.600 0.216 0.000 0.933 142 K CA -0.160 56.233 56.287 0.177 0.000 0.801 142 K CB 1.273 33.684 32.500 -0.148 0.000 1.271 142 K HN 0.971 nan 8.250 nan 0.000 0.430 143 V N -1.759 118.276 119.914 0.201 0.000 3.160 143 V HA 0.822 4.938 4.120 -0.006 0.000 0.310 143 V C -0.759 175.501 176.094 0.278 0.000 1.181 143 V CA -1.174 61.263 62.300 0.228 0.000 1.047 143 V CB 1.712 33.561 31.823 0.043 0.000 1.068 143 V HN 0.765 nan 8.190 nan 0.000 0.441 144 L N 2.031 123.435 121.223 0.301 0.000 2.313 144 L HA 0.603 4.939 4.340 -0.006 0.000 0.283 144 L C -0.870 176.107 176.870 0.178 0.000 1.013 144 L CA -0.656 54.351 54.840 0.278 0.000 0.816 144 L CB 1.697 43.916 42.059 0.268 0.000 1.236 144 L HN 0.687 nan 8.230 nan 0.000 0.419 145 L N 5.032 126.392 121.223 0.229 0.000 2.265 145 L HA 0.449 4.786 4.340 -0.006 0.000 0.289 145 L C -0.214 176.778 176.870 0.203 0.000 1.033 145 L CA 0.032 54.989 54.840 0.196 0.000 0.814 145 L CB 0.896 43.119 42.059 0.273 0.000 1.203 145 L HN 0.533 nan 8.230 nan 0.000 0.423 146 R N 5.791 126.274 120.500 -0.029 0.000 2.295 146 R HA 0.577 4.913 4.340 -0.006 0.000 0.324 146 R C -1.612 174.534 176.300 -0.257 0.000 0.968 146 R CA -0.599 55.444 56.100 -0.095 0.000 0.837 146 R CB 0.749 30.959 30.300 -0.150 0.000 1.133 146 R HN 0.748 nan 8.270 nan 0.000 0.450 147 L N 5.839 127.003 121.223 -0.099 0.000 2.313 147 L HA 0.398 4.734 4.340 -0.006 0.000 0.283 147 L C -0.372 176.445 176.870 -0.088 0.000 1.013 147 L CA -0.985 53.756 54.840 -0.166 0.000 0.816 147 L CB 1.332 43.476 42.059 0.141 0.000 1.236 147 L HN 0.624 nan 8.230 nan 0.000 0.419 148 Y N 1.088 121.360 120.300 -0.046 0.000 2.550 148 Y HA -0.017 4.529 4.550 -0.007 0.000 0.343 148 Y C 1.457 177.367 175.900 0.017 0.000 1.245 148 Y CA -0.200 57.879 58.100 -0.037 0.000 1.462 148 Y CB 0.697 39.116 38.460 -0.068 0.000 1.340 148 Y HN 0.768 nan 8.280 nan 0.000 0.604 149 G N 0.241 109.160 108.800 0.198 0.000 2.486 149 G HA2 0.293 4.250 3.960 -0.006 0.000 0.210 149 G HA3 0.293 4.250 3.960 -0.006 0.000 0.210 149 G C 0.851 175.807 174.900 0.094 0.000 1.168 149 G CA 0.800 45.978 45.100 0.129 0.000 0.820 149 G HN 0.855 nan 8.290 nan 0.000 0.544 150 A N -1.216 121.656 122.820 0.086 0.000 3.556 150 A HA 0.166 4.482 4.320 -0.006 0.000 0.182 150 A C 0.556 178.173 177.584 0.054 0.000 1.301 150 A CA 0.036 52.105 52.037 0.053 0.000 1.202 150 A CB -0.749 18.256 19.000 0.007 0.000 0.862 150 A HN 0.162 nan 8.150 nan 0.000 0.409 176 A N 1.102 123.890 122.820 -0.052 0.000 2.123 176 A HA 0.230 4.546 4.320 -0.006 0.000 0.214 176 A C 2.359 179.852 177.584 -0.152 0.000 1.152 176 A CA 1.567 53.545 52.037 -0.098 0.000 0.728 176 A CB -0.552 18.402 19.000 -0.077 0.000 0.814 176 A HN 0.415 nan 8.150 nan 0.000 0.464 177 M N -0.883 118.636 119.600 -0.135 0.000 2.159 177 M HA -0.002 4.475 4.480 -0.006 0.000 0.263 177 M C 2.294 178.528 176.300 -0.109 0.000 1.063 177 M CA 2.268 57.464 55.300 -0.174 0.000 1.110 177 M CB -1.757 30.784 32.600 -0.098 0.000 1.374 177 M HN 0.229 nan 8.290 nan 0.000 0.411 178 V N 0.763 120.648 119.914 -0.048 0.000 2.270 178 V HA -0.194 3.922 4.120 -0.006 0.000 0.245 178 V C 3.007 179.113 176.094 0.019 0.000 1.043 178 V CA 2.181 64.483 62.300 0.004 0.000 1.014 178 V CB -1.114 30.731 31.823 0.037 0.000 0.645 178 V HN 0.809 nan 8.190 nan 0.000 0.447 179 L N 0.217 121.419 121.223 -0.036 0.000 2.083 179 L HA -0.141 4.195 4.340 -0.006 0.000 0.209 179 L C 2.526 179.338 176.870 -0.097 0.000 1.083 179 L CA 2.950 57.719 54.840 -0.118 0.000 0.752 179 L CB -1.486 40.295 42.059 -0.463 0.000 0.899 179 L HN 0.572 nan 8.230 nan 0.000 0.433 180 E N 0.006 120.125 120.200 -0.135 0.000 2.058 180 E HA -0.192 4.155 4.350 -0.006 0.000 0.194 180 E C 2.293 178.896 176.600 0.004 0.000 0.997 180 E CA 2.069 58.399 56.400 -0.116 0.000 0.801 180 E CB -0.338 29.188 29.700 -0.289 0.000 0.746 180 E HN 0.663 nan 8.360 nan 0.000 0.450 181 S N -0.494 115.206 115.700 -0.000 0.000 2.345 181 S HA -0.108 4.358 4.470 -0.006 0.000 0.220 181 S C 2.081 176.747 174.600 0.110 0.000 1.031 181 S CA 1.121 59.350 58.200 0.049 0.000 0.996 181 S CB -0.425 62.786 63.200 0.019 0.000 0.882 181 S HN 0.193 nan 8.310 nan 0.000 0.445 182 V N 2.109 122.094 119.914 0.118 0.000 2.332 182 V HA -0.230 3.887 4.120 -0.006 0.000 0.248 182 V C 2.379 178.559 176.094 0.144 0.000 1.055 182 V CA 2.078 64.460 62.300 0.136 0.000 1.038 182 V CB -0.671 31.269 31.823 0.195 0.000 0.651 182 V HN 0.418 nan 8.190 nan 0.000 0.450 183 M N -0.106 119.624 119.600 0.217 0.000 2.067 183 M HA -0.155 4.322 4.480 -0.006 0.000 0.260 183 M C 1.934 178.255 176.300 0.034 0.000 1.069 183 M CA 1.902 57.293 55.300 0.152 0.000 1.117 183 M CB -0.990 31.732 32.600 0.203 0.000 1.334 183 M HN 0.299 nan 8.290 nan 0.000 0.407 184 F N 0.513 120.444 119.950 -0.031 0.000 2.126 184 F HA -0.156 4.367 4.527 -0.006 0.000 0.299 184 F C 2.118 177.873 175.800 -0.075 0.000 1.096 184 F CA 2.054 60.023 58.000 -0.052 0.000 1.255 184 F CB -0.668 38.317 39.000 -0.026 0.000 0.997 184 F HN 0.265 nan 8.300 nan 0.000 0.479 185 A N 0.592 123.509 122.820 0.160 0.000 1.883 185 A HA -0.186 4.131 4.320 -0.006 0.000 0.217 185 A C 2.255 179.799 177.584 -0.067 0.000 1.186 185 A CA 2.034 54.109 52.037 0.064 0.000 0.624 185 A CB -1.227 17.812 19.000 0.066 0.000 0.822 185 A HN 0.482 nan 8.150 nan 0.000 0.444 186 I N -0.356 120.160 120.570 -0.091 0.000 2.208 186 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 186 I C 2.375 178.365 176.117 -0.211 0.000 1.097 186 I CA 1.274 62.484 61.300 -0.150 0.000 1.363 186 I CB -0.352 37.544 38.000 -0.175 0.000 1.051 186 I HN 0.300 nan 8.210 nan 0.000 0.413 187 L N 0.336 121.386 121.223 -0.288 0.000 2.093 187 L HA -0.168 4.168 4.340 -0.006 0.000 0.208 187 L C 2.841 179.515 176.870 -0.327 0.000 1.085 187 L CA 1.211 55.839 54.840 -0.352 0.000 0.755 187 L CB -0.752 41.013 42.059 -0.491 0.000 0.904 187 L HN 0.223 nan 8.230 nan 0.000 0.435 188 A N -0.263 122.334 122.820 -0.371 0.000 1.902 188 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 188 A C 2.219 179.697 177.584 -0.178 0.000 1.181 188 A CA 1.438 53.298 52.037 -0.296 0.000 0.623 188 A CB -0.339 18.499 19.000 -0.270 0.000 0.818 188 A HN 0.334 nan 8.150 nan 0.000 0.443 189 E N -0.093 120.019 120.200 -0.147 0.000 2.153 189 E HA -0.135 4.211 4.350 -0.006 0.000 0.194 189 E C 2.007 178.543 176.600 -0.107 0.000 0.988 189 E CA 0.883 57.220 56.400 -0.106 0.000 0.811 189 E CB -0.256 29.391 29.700 -0.089 0.000 0.746 189 E HN 0.624 nan 8.360 nan 0.000 0.466 190 R N -0.109 120.311 120.500 -0.134 0.000 2.276 190 R HA 0.089 4.425 4.340 -0.006 0.000 0.196 190 R C 0.436 176.671 176.300 -0.109 0.000 0.961 190 R CA 0.443 56.471 56.100 -0.121 0.000 1.024 190 R CB 0.309 30.524 30.300 -0.141 0.000 0.940 190 R HN -0.083 nan 8.270 nan 0.000 0.480 191 S N 0.003 115.630 115.700 -0.122 0.000 3.576 191 S HA -0.098 4.368 4.470 -0.006 0.000 0.294 191 S C 0.361 174.897 174.600 -0.107 0.000 1.224 191 S CA 0.369 58.506 58.200 -0.104 0.000 0.866 191 S CB -1.608 61.550 63.200 -0.070 0.000 1.017 191 S HN 0.322 nan 8.310 nan 0.000 0.597 192 L N 0.120 121.255 121.223 -0.147 0.000 2.700 192 L HA 0.519 4.855 4.340 -0.006 0.000 0.234 192 L C 1.100 177.878 176.870 -0.153 0.000 1.156 192 L CA 0.332 55.092 54.840 -0.133 0.000 0.946 192 L CB 0.575 42.539 42.059 -0.158 0.000 1.216 192 L HN 0.471 nan 8.230 nan 0.000 0.493 193 G N -0.924 107.753 108.800 -0.205 0.000 2.559 193 G HA2 0.451 4.407 3.960 -0.006 0.000 0.291 193 G HA3 0.451 4.407 3.960 -0.006 0.000 0.291 193 G C -3.152 171.592 174.900 -0.261 0.000 1.424 193 G CA -0.819 44.126 45.100 -0.259 0.000 0.786 193 G HN -0.329 nan 8.290 nan 0.000 0.485 194 P HA 0.247 nan 4.420 nan 0.000 0.269 194 P C -0.164 177.055 177.300 -0.135 0.000 1.215 194 P CA -0.117 62.937 63.100 -0.077 0.000 0.780 194 P CB 0.536 32.311 31.700 0.125 0.000 0.898 195 K N 1.026 121.357 120.400 -0.114 0.000 2.414 195 K HA 0.156 4.472 4.320 -0.006 0.000 0.272 195 K C -0.070 176.429 176.600 -0.168 0.000 0.993 195 K CA -0.209 55.940 56.287 -0.230 0.000 0.964 195 K CB -0.007 32.246 32.500 -0.412 0.000 0.925 195 K HN 0.286 nan 8.250 nan 0.000 0.487 196 L N 3.530 124.692 121.223 -0.102 0.000 2.264 196 L HA 0.176 4.512 4.340 -0.006 0.000 0.289 196 L C -0.597 176.169 176.870 -0.174 0.000 1.044 196 L CA 0.299 55.152 54.840 0.021 0.000 0.807 196 L CB 0.564 42.735 42.059 0.187 0.000 1.192 196 L HN 0.620 nan 8.230 nan 0.000 0.425 197 Y N 3.375 123.713 120.300 0.063 0.000 2.558 197 Y HA 0.556 5.102 4.550 -0.006 0.000 0.273 197 Y C 1.244 177.188 175.900 0.074 0.000 1.100 197 Y CA -0.080 58.052 58.100 0.054 0.000 1.276 197 Y CB 0.523 38.992 38.460 0.016 0.000 1.196 197 Y HN 0.596 nan 8.280 nan 0.000 0.527 198 G N -0.145 108.721 108.800 0.110 0.000 2.753 198 G HA2 0.545 4.501 3.960 -0.006 0.000 0.297 198 G HA3 0.545 4.501 3.960 -0.006 0.000 0.297 198 G C -2.008 172.739 174.900 -0.254 0.000 1.430 198 G CA -0.430 44.647 45.100 -0.038 0.000 1.040 198 G HN -0.028 nan 8.290 nan 0.000 0.530 199 I N 1.712 122.175 120.570 -0.179 0.000 2.534 199 I HA 0.808 4.974 4.170 -0.006 0.000 0.288 199 I C -1.307 174.733 176.117 -0.129 0.000 1.077 199 I CA -1.105 60.003 61.300 -0.321 0.000 1.051 199 I CB 1.389 39.305 38.000 -0.140 0.000 1.234 199 I HN 0.531 nan 8.210 nan 0.000 0.425 200 F N 5.651 125.413 119.950 -0.313 0.000 2.686 200 F HA 0.669 5.192 4.527 -0.006 0.000 0.311 200 F C -2.278 173.439 175.800 -0.140 0.000 1.128 200 F CA -1.774 56.117 58.000 -0.181 0.000 0.946 200 F CB 0.005 38.821 39.000 -0.306 0.000 1.336 200 F HN 0.137 nan 8.300 nan 0.000 0.457 201 P HA -0.200 nan 4.420 nan 0.000 0.216 201 P C 0.527 177.868 177.300 0.068 0.000 1.154 201 P CA 1.936 65.104 63.100 0.113 0.000 0.865 201 P CB 0.086 31.888 31.700 0.169 0.000 0.789 202 Q N -0.955 118.876 119.800 0.051 0.000 2.403 202 Q HA 0.395 4.732 4.340 -0.006 0.000 0.203 202 Q C 1.125 176.763 176.000 -0.603 0.000 0.932 202 Q CA 0.568 56.345 55.803 -0.044 0.000 0.945 202 Q CB 0.316 29.168 28.738 0.189 0.000 1.045 202 Q HN 0.312 nan 8.270 nan 0.000 0.511 203 G N 0.246 108.304 108.800 -1.237 0.000 2.398 203 G HA2 0.303 4.259 3.960 -0.006 0.000 0.251 203 G HA3 0.303 4.259 3.960 -0.006 0.000 0.251 203 G C -1.620 172.039 174.900 -2.068 0.000 1.277 203 G CA -0.702 43.274 45.100 -1.873 0.000 0.927 203 G HN 0.191 nan 8.290 nan 0.000 0.477 204 R N -1.311 118.279 120.500 -1.517 0.000 2.716 204 R HA 0.733 5.069 4.340 -0.006 0.000 0.271 204 R C -1.650 174.330 176.300 -0.535 0.000 1.028 204 R CA -1.057 54.340 56.100 -1.171 0.000 0.883 204 R CB 1.074 30.872 30.300 -0.836 0.000 1.250 204 R HN 0.504 nan 8.270 nan 0.000 0.465 205 L N 1.748 122.794 121.223 -0.297 0.000 2.296 205 L HA 0.491 4.827 4.340 -0.006 0.000 0.286 205 L C -0.217 176.643 176.870 -0.016 0.000 1.023 205 L CA -0.430 54.364 54.840 -0.077 0.000 0.812 205 L CB 1.523 43.575 42.059 -0.011 0.000 1.223 205 L HN 0.780 nan 8.230 nan 0.000 0.421 206 E N 2.888 123.128 120.200 0.066 0.000 2.369 206 E HA 0.288 4.634 4.350 -0.006 0.000 0.270 206 E C -1.141 175.647 176.600 0.314 0.000 0.909 206 E CA -1.057 55.429 56.400 0.143 0.000 0.775 206 E CB 1.717 31.464 29.700 0.077 0.000 1.270 206 E HN 0.458 nan 8.360 nan 0.000 0.445 207 Q N 1.535 121.501 119.800 0.277 0.000 2.269 207 Q HA -0.039 4.297 4.340 -0.006 0.000 0.300 207 Q C -1.153 175.037 176.000 0.317 0.000 1.070 207 Q CA 0.007 56.031 55.803 0.368 0.000 0.957 207 Q CB 0.223 29.075 28.738 0.189 0.000 1.131 207 Q HN 0.535 nan 8.270 nan 0.000 0.377 208 F N 6.515 126.595 119.950 0.216 0.000 2.466 208 F HA 0.264 4.787 4.527 -0.006 0.000 0.363 208 F C -0.383 175.499 175.800 0.136 0.000 1.109 208 F CA -0.461 57.634 58.000 0.160 0.000 1.161 208 F CB 0.352 39.443 39.000 0.152 0.000 1.117 208 F HN 0.399 nan 8.300 nan 0.000 0.539 209 I N 8.955 129.364 120.570 -0.270 0.000 2.312 209 I HA 0.218 4.385 4.170 -0.006 0.000 0.291 209 I C -1.975 173.956 176.117 -0.310 0.000 1.031 209 I CA -2.093 59.106 61.300 -0.168 0.000 1.293 209 I CB 0.880 38.818 38.000 -0.104 0.000 1.403 209 I HN 0.401 nan 8.210 nan 0.000 0.484 210 P HA 0.038 nan 4.420 nan 0.000 0.261 210 P C -0.343 176.941 177.300 -0.026 0.000 1.203 210 P CA 0.553 63.672 63.100 0.032 0.000 0.767 210 P CB 0.466 32.240 31.700 0.124 0.000 0.785 211 S N 2.574 118.246 115.700 -0.047 0.000 2.653 211 S HA 0.626 5.092 4.470 -0.006 0.000 0.264 211 S C -1.082 173.497 174.600 -0.035 0.000 1.070 211 S CA -1.193 56.980 58.200 -0.045 0.000 0.885 211 S CB 1.391 64.545 63.200 -0.076 0.000 1.157 211 S HN 0.700 nan 8.310 nan 0.000 0.479 212 R N -0.176 120.310 120.500 -0.023 0.000 2.774 212 R HA 0.780 5.116 4.340 -0.006 0.000 0.272 212 R C -0.991 175.301 176.300 -0.014 0.000 1.000 212 R CA -1.168 54.926 56.100 -0.010 0.000 0.906 212 R CB 1.125 31.432 30.300 0.011 0.000 1.227 212 R HN 0.671 nan 8.270 nan 0.000 0.468 213 R N 0.869 121.366 120.500 -0.005 0.000 2.679 213 R HA 0.256 4.592 4.340 -0.006 0.000 0.269 213 R C -0.054 176.245 176.300 -0.001 0.000 1.076 213 R CA -0.410 55.689 56.100 -0.003 0.000 1.160 213 R CB 0.422 30.727 30.300 0.008 0.000 1.054 213 R HN 0.389 nan 8.270 nan 0.000 0.507 214 L N 1.588 122.807 121.223 -0.005 0.000 2.436 214 L HA 0.100 4.436 4.340 -0.006 0.000 0.265 214 L C 0.080 176.944 176.870 -0.010 0.000 1.168 214 L CA -0.151 54.681 54.840 -0.014 0.000 0.815 214 L CB 0.513 42.559 42.059 -0.021 0.000 1.109 214 L HN 0.475 nan 8.230 nan 0.000 0.462 215 D N 0.341 120.725 120.400 -0.027 0.000 2.225 215 D HA 0.124 4.760 4.640 -0.006 0.000 0.249 215 D C 1.087 177.346 176.300 -0.069 0.000 1.052 215 D CA -0.316 53.666 54.000 -0.030 0.000 0.909 215 D CB 1.630 42.410 40.800 -0.033 0.000 1.186 215 D HN 0.521 nan 8.370 nan 0.000 0.431 216 T N 1.451 115.966 114.554 -0.065 0.000 2.620 216 T HA -0.289 4.057 4.350 -0.006 0.000 0.267 216 T C 1.949 176.528 174.700 -0.201 0.000 1.044 216 T CA 2.626 64.656 62.100 -0.116 0.000 1.161 216 T CB -0.372 68.439 68.868 -0.095 0.000 0.862 216 T HN 0.686 nan 8.240 nan 0.000 0.438 217 E N 1.513 121.615 120.200 -0.164 0.000 2.209 217 E HA -0.209 4.137 4.350 -0.006 0.000 0.196 217 E C 1.760 178.216 176.600 -0.240 0.000 0.993 217 E CA 1.498 57.782 56.400 -0.193 0.000 0.819 217 E CB -0.873 28.752 29.700 -0.125 0.000 0.745 217 E HN 0.798 nan 8.360 nan 0.000 0.477 218 E N -0.297 119.783 120.200 -0.200 0.000 2.358 218 E HA 0.066 4.413 4.350 -0.006 0.000 0.195 218 E C 2.125 178.571 176.600 -0.257 0.000 1.010 218 E CA 0.424 56.715 56.400 -0.182 0.000 0.856 218 E CB -0.100 29.536 29.700 -0.107 0.000 0.795 218 E HN 0.518 nan 8.360 nan 0.000 0.504 219 L N 0.991 121.970 121.223 -0.406 0.000 2.191 219 L HA -0.141 4.195 4.340 -0.006 0.000 0.212 219 L C 2.326 178.666 176.870 -0.883 0.000 1.103 219 L CA 1.157 55.651 54.840 -0.576 0.000 0.769 219 L CB -0.331 41.215 42.059 -0.855 0.000 0.908 219 L HN 0.165 nan 8.230 nan 0.000 0.438 220 S N -1.012 114.092 115.700 -0.994 0.000 2.558 220 S HA 0.145 4.612 4.470 -0.006 0.000 0.217 220 S C 0.786 175.209 174.600 -0.295 0.000 0.975 220 S CA -0.298 57.380 58.200 -0.870 0.000 0.912 220 S CB -0.383 62.392 63.200 -0.710 0.000 0.776 220 S HN 0.195 nan 8.310 nan 0.000 0.526 221 L N 2.442 123.532 121.223 -0.223 0.000 2.534 221 L HA 0.171 4.507 4.340 -0.006 0.000 0.271 221 L C -1.512 175.334 176.870 -0.039 0.000 1.178 221 L CA -1.532 53.243 54.840 -0.109 0.000 0.907 221 L CB 0.250 42.258 42.059 -0.085 0.000 1.164 221 L HN 0.025 nan 8.230 nan 0.000 0.482 222 P HA -0.157 nan 4.420 nan 0.000 0.216 222 P C 0.625 178.030 177.300 0.175 0.000 1.150 222 P CA 1.177 64.244 63.100 -0.054 0.000 0.843 222 P CB 0.284 31.849 31.700 -0.225 0.000 0.787 223 D N -1.344 119.109 120.400 0.088 0.000 2.123 223 D HA -0.098 4.539 4.640 -0.006 0.000 0.200 223 D C 1.924 178.272 176.300 0.080 0.000 0.976 223 D CA 0.763 54.816 54.000 0.088 0.000 0.831 223 D CB -0.527 40.298 40.800 0.042 0.000 0.974 223 D HN 0.003 nan 8.370 nan 0.000 0.469 224 I N 0.344 120.948 120.570 0.056 0.000 2.179 224 I HA -0.217 3.949 4.170 -0.006 0.000 0.242 224 I C 2.384 178.569 176.117 0.114 0.000 1.088 224 I CA 1.103 62.432 61.300 0.049 0.000 1.357 224 I CB -1.164 36.837 38.000 0.002 0.000 1.051 224 I HN -0.006 nan 8.210 nan 0.000 0.409 225 S N 0.456 116.270 115.700 0.189 0.000 2.368 225 S HA -0.134 4.333 4.470 -0.006 0.000 0.225 225 S C 2.235 177.010 174.600 0.291 0.000 1.030 225 S CA 1.472 59.897 58.200 0.374 0.000 0.999 225 S CB -0.186 63.316 63.200 0.503 0.000 0.844 225 S HN 0.494 nan 8.310 nan 0.000 0.459 226 A N 0.856 123.796 122.820 0.199 0.000 1.908 226 A HA -0.175 4.141 4.320 -0.006 0.000 0.218 226 A C 2.043 179.581 177.584 -0.077 0.000 1.181 226 A CA 2.009 54.037 52.037 -0.016 0.000 0.627 226 A CB -0.817 18.182 19.000 -0.001 0.000 0.818 226 A HN 0.749 nan 8.150 nan 0.000 0.445 227 E N -0.290 119.902 120.200 -0.014 0.000 2.072 227 E HA -0.116 4.230 4.350 -0.006 0.000 0.190 227 E C 1.856 178.421 176.600 -0.058 0.000 0.982 227 E CA 0.951 57.327 56.400 -0.040 0.000 0.803 227 E CB -0.238 29.454 29.700 -0.013 0.000 0.755 227 E HN 0.642 nan 8.360 nan 0.000 0.453 228 I N 1.202 121.765 120.570 -0.012 0.000 2.194 228 I HA -0.328 3.838 4.170 -0.006 0.000 0.246 228 I C 2.533 178.594 176.117 -0.093 0.000 1.093 228 I CA 1.248 62.533 61.300 -0.025 0.000 1.355 228 I CB -0.354 37.690 38.000 0.072 0.000 1.046 228 I HN 0.219 nan 8.210 nan 0.000 0.413 229 A N 0.553 123.221 122.820 -0.253 0.000 1.872 229 A HA -0.188 4.128 4.320 -0.006 0.000 0.214 229 A C 2.459 179.854 177.584 -0.316 0.000 1.187 229 A CA 2.004 53.682 52.037 -0.600 0.000 0.614 229 A CB -1.066 17.192 19.000 -1.238 0.000 0.826 229 A HN 0.428 nan 8.150 nan 0.000 0.442 230 E N 0.336 120.383 120.200 -0.255 0.000 2.051 230 E HA -0.246 4.100 4.350 -0.006 0.000 0.192 230 E C 1.992 178.488 176.600 -0.172 0.000 0.991 230 E CA 2.000 58.275 56.400 -0.208 0.000 0.799 230 E CB -0.603 29.010 29.700 -0.145 0.000 0.748 230 E HN 0.601 nan 8.360 nan 0.000 0.449 231 K N -0.530 119.793 120.400 -0.128 0.000 2.020 231 K HA -0.070 4.246 4.320 -0.006 0.000 0.212 231 K C 2.300 178.833 176.600 -0.112 0.000 1.050 231 K CA 2.028 58.261 56.287 -0.091 0.000 0.929 231 K CB -0.342 32.119 32.500 -0.065 0.000 0.714 231 K HN 0.485 nan 8.250 nan 0.000 0.443 232 M N -0.440 119.062 119.600 -0.163 0.000 2.159 232 M HA -0.184 4.292 4.480 -0.006 0.000 0.263 232 M C 1.886 177.921 176.300 -0.442 0.000 1.063 232 M CA 1.865 57.000 55.300 -0.275 0.000 1.110 232 M CB -0.066 32.410 32.600 -0.207 0.000 1.374 232 M HN 0.228 nan 8.290 nan 0.000 0.411 233 A N -0.030 122.560 122.820 -0.384 0.000 1.902 233 A HA -0.181 4.135 4.320 -0.006 0.000 0.217 233 A C 2.175 179.687 177.584 -0.119 0.000 1.181 233 A CA 2.304 54.026 52.037 -0.525 0.000 0.623 233 A CB -1.380 17.176 19.000 -0.739 0.000 0.818 233 A HN 0.690 nan 8.150 nan 0.000 0.443 234 T N -3.948 110.550 114.554 -0.094 0.000 2.857 234 T HA -0.025 4.322 4.350 -0.006 0.000 0.266 234 T C 1.868 176.605 174.700 0.061 0.000 1.048 234 T CA 1.773 63.870 62.100 -0.006 0.000 1.139 234 T CB -1.083 67.766 68.868 -0.032 0.000 0.874 234 T HN 0.730 nan 8.240 nan 0.000 0.455 235 F N 1.403 121.396 119.950 0.071 0.000 2.134 235 F HA -0.032 4.491 4.527 -0.006 0.000 0.299 235 F C 2.496 178.488 175.800 0.321 0.000 1.097 235 F CA 1.817 59.937 58.000 0.200 0.000 1.264 235 F CB -1.867 37.313 39.000 0.299 0.000 1.001 235 F HN 0.595 nan 8.300 nan 0.000 0.479 236 H N -0.696 118.481 119.070 0.179 0.000 2.456 236 H HA -0.018 4.533 4.556 -0.007 0.000 0.296 236 H C 2.489 178.003 175.328 0.311 0.000 1.079 236 H CA 0.272 56.440 56.048 0.201 0.000 1.322 236 H CB -0.222 29.584 29.762 0.074 0.000 1.388 236 H HN 0.503 nan 8.280 nan 0.000 0.538 237 G N -0.205 108.827 108.800 0.387 0.000 3.233 237 G HA2 0.116 4.072 3.960 -0.006 0.000 0.227 237 G HA3 0.116 4.072 3.960 -0.006 0.000 0.227 237 G C 0.306 175.287 174.900 0.134 0.000 1.175 237 G CA -0.292 44.955 45.100 0.245 0.000 0.781 237 G HN 0.121 nan 8.290 nan 0.000 0.542 238 M N 1.033 120.711 119.600 0.131 0.000 2.274 238 M HA 0.452 4.928 4.480 -0.006 0.000 0.344 238 M C 0.390 176.702 176.300 0.020 0.000 1.161 238 M CA -0.335 54.978 55.300 0.021 0.000 1.126 238 M CB 1.274 33.837 32.600 -0.063 0.000 1.522 238 M HN 0.062 nan 8.290 nan 0.000 0.461 239 K N 3.666 124.048 120.400 -0.030 0.000 2.183 239 K HA 0.700 5.016 4.320 -0.006 0.000 0.274 239 K C -0.889 175.625 176.600 -0.144 0.000 1.009 239 K CA -0.466 55.818 56.287 -0.005 0.000 0.888 239 K CB 0.934 33.421 32.500 -0.021 0.000 1.078 239 K HN 0.648 nan 8.250 nan 0.000 0.459 240 M N 2.498 122.035 119.600 -0.105 0.000 2.518 240 M HA 0.381 4.857 4.480 -0.006 0.000 0.300 240 M C -2.375 173.699 176.300 -0.376 0.000 1.175 240 M CA -2.800 52.273 55.300 -0.379 0.000 0.890 240 M CB 1.955 34.157 32.600 -0.664 0.000 1.710 240 M HN 0.287 nan 8.290 nan 0.000 0.453 241 P HA 0.276 nan 4.420 nan 0.000 0.237 241 P C -1.150 175.801 177.300 -0.582 0.000 1.723 241 P CA 0.365 63.127 63.100 -0.564 0.000 0.882 241 P CB -0.570 30.833 31.700 -0.495 0.000 1.810 242 F N -1.258 118.759 119.950 0.111 0.000 2.639 242 F HA 0.374 4.898 4.527 -0.005 0.000 0.339 242 F C 0.940 176.780 175.800 0.067 0.000 1.071 242 F CA -1.924 56.162 58.000 0.144 0.000 0.994 242 F CB 0.108 39.272 39.000 0.274 0.000 1.341 242 F HN -0.255 nan 8.300 nan 0.000 0.498 243 N N 1.401 120.278 118.700 0.295 0.000 2.440 243 N HA -0.029 4.707 4.740 -0.006 0.000 0.265 243 N C 0.516 176.006 175.510 -0.033 0.000 1.239 243 N CA 0.283 53.392 53.050 0.099 0.000 0.909 243 N CB 0.671 39.223 38.487 0.109 0.000 1.066 243 N HN 0.418 nan 8.380 nan 0.000 0.474 244 K N 1.560 121.813 120.400 -0.245 0.000 2.426 244 K HA 0.077 4.393 4.320 -0.006 0.000 0.193 244 K C -0.055 176.432 176.600 -0.189 0.000 1.028 244 K CA 0.304 56.299 56.287 -0.485 0.000 1.047 244 K CB 0.358 32.580 32.500 -0.464 0.000 0.821 244 K HN 0.537 nan 8.250 nan 0.000 0.513 245 E N 2.267 122.422 120.200 -0.075 0.000 2.313 245 E HA 0.086 4.432 4.350 -0.006 0.000 0.276 245 E C -2.131 174.464 176.600 -0.008 0.000 1.031 245 E CA -2.114 54.268 56.400 -0.031 0.000 0.857 245 E CB 0.971 30.668 29.700 -0.005 0.000 1.040 245 E HN -0.039 nan 8.360 nan 0.000 0.408 246 P HA 0.107 nan 4.420 nan 0.000 0.226 246 P C 0.213 177.524 177.300 0.019 0.000 1.783 246 P CA 0.142 63.147 63.100 -0.158 0.000 0.980 246 P CB -0.439 30.874 31.700 -0.644 0.000 1.967 247 K N -0.431 120.017 120.400 0.080 0.000 2.361 247 K HA -0.043 4.274 4.320 -0.006 0.000 0.196 247 K C 1.516 178.177 176.600 0.103 0.000 1.039 247 K CA 0.227 56.576 56.287 0.103 0.000 1.001 247 K CB -1.330 31.212 32.500 0.070 0.000 0.795 247 K HN 0.305 nan 8.250 nan 0.000 0.495 248 W N 0.615 121.879 121.300 -0.060 0.000 2.333 248 W HA -0.195 4.462 4.660 -0.006 0.000 0.316 248 W C 1.600 178.006 176.519 -0.188 0.000 1.215 248 W CA 1.703 58.971 57.345 -0.128 0.000 1.278 248 W CB -0.314 29.048 29.460 -0.165 0.000 1.154 248 W HN 0.249 nan 8.180 nan 0.000 0.486 249 L N 0.043 121.221 121.223 -0.075 0.000 1.970 249 L HA -0.188 4.148 4.340 -0.006 0.000 0.212 249 L C 2.285 178.783 176.870 -0.620 0.000 1.071 249 L CA 2.242 56.811 54.840 -0.453 0.000 0.751 249 L CB -1.392 40.600 42.059 -0.111 0.000 0.889 249 L HN 0.052 nan 8.230 nan 0.000 0.432 250 F N -0.708 119.137 119.950 -0.176 0.000 2.335 250 F HA 0.154 4.677 4.527 -0.007 0.000 0.296 250 F C 2.371 178.047 175.800 -0.206 0.000 1.091 250 F CA 0.772 58.675 58.000 -0.161 0.000 1.399 250 F CB -1.152 37.808 39.000 -0.066 0.000 1.067 250 F HN 0.167 nan 8.300 nan 0.000 0.520 251 G N -0.088 108.670 108.800 -0.071 0.000 2.491 251 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.218 251 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.218 251 G C 1.707 176.414 174.900 -0.322 0.000 1.180 251 G CA 1.780 46.789 45.100 -0.151 0.000 0.774 251 G HN 0.282 nan 8.290 nan 0.000 0.562 252 T N 1.127 115.324 114.554 -0.595 0.000 2.746 252 T HA -0.057 4.289 4.350 -0.006 0.000 0.267 252 T C 2.523 176.791 174.700 -0.720 0.000 1.039 252 T CA 1.391 62.978 62.100 -0.855 0.000 1.142 252 T CB -0.179 67.870 68.868 -1.365 0.000 0.866 252 T HN 0.195 nan 8.240 nan 0.000 0.444 253 M N 0.740 120.046 119.600 -0.488 0.000 2.099 253 M HA -0.054 4.423 4.480 -0.006 0.000 0.262 253 M C 2.390 178.658 176.300 -0.053 0.000 1.067 253 M CA 1.528 56.704 55.300 -0.207 0.000 1.124 253 M CB -0.437 32.069 32.600 -0.156 0.000 1.353 253 M HN 0.260 nan 8.290 nan 0.000 0.410 254 E N 0.313 120.484 120.200 -0.049 0.000 2.160 254 E HA -0.221 4.125 4.350 -0.006 0.000 0.195 254 E C 1.999 178.577 176.600 -0.036 0.000 0.991 254 E CA 1.084 57.483 56.400 -0.002 0.000 0.810 254 E CB -0.112 29.591 29.700 0.006 0.000 0.742 254 E HN 0.363 nan 8.360 nan 0.000 0.466 255 K N 0.172 120.491 120.400 -0.136 0.000 2.001 255 K HA -0.153 4.163 4.320 -0.006 0.000 0.208 255 K C 1.870 178.459 176.600 -0.018 0.000 1.048 255 K CA 1.191 57.396 56.287 -0.137 0.000 0.932 255 K CB -0.070 32.261 32.500 -0.282 0.000 0.715 255 K HN 0.106 nan 8.250 nan 0.000 0.437 256 Y N 0.966 121.245 120.300 -0.035 0.000 2.293 256 Y HA -0.170 4.376 4.550 -0.006 0.000 0.291 256 Y C 2.094 177.995 175.900 0.002 0.000 1.137 256 Y CA 0.470 58.563 58.100 -0.012 0.000 1.202 256 Y CB -0.662 37.799 38.460 0.002 0.000 0.990 256 Y HN 0.115 nan 8.280 nan 0.000 0.537 257 L N 1.008 122.330 121.223 0.165 0.000 2.027 257 L HA -0.113 4.223 4.340 -0.006 0.000 0.206 257 L C 2.463 179.379 176.870 0.076 0.000 1.074 257 L CA 2.686 57.597 54.840 0.118 0.000 0.745 257 L CB -1.215 40.924 42.059 0.133 0.000 0.898 257 L HN 0.125 nan 8.230 nan 0.000 0.433 258 K N -0.138 120.297 120.400 0.059 0.000 2.074 258 K HA -0.202 4.114 4.320 -0.006 0.000 0.209 258 K C 2.086 178.703 176.600 0.029 0.000 1.048 258 K CA 2.288 58.597 56.287 0.036 0.000 0.926 258 K CB -1.873 30.640 32.500 0.022 0.000 0.713 258 K HN 0.665 nan 8.250 nan 0.000 0.444 259 E N 0.116 120.342 120.200 0.043 0.000 2.112 259 E HA 0.075 4.422 4.350 -0.006 0.000 0.190 259 E C 2.296 178.896 176.600 -0.001 0.000 0.979 259 E CA 1.069 57.482 56.400 0.022 0.000 0.814 259 E CB -0.728 28.998 29.700 0.042 0.000 0.762 259 E HN 0.344 nan 8.360 nan 0.000 0.460 260 V N 0.819 120.746 119.914 0.023 0.000 2.490 260 V HA -0.176 3.940 4.120 -0.006 0.000 0.250 260 V C 2.546 178.637 176.094 -0.006 0.000 1.061 260 V CA 1.661 63.967 62.300 0.008 0.000 1.064 260 V CB -0.323 31.521 31.823 0.036 0.000 0.670 260 V HN 0.567 nan 8.190 nan 0.000 0.461 261 L N -0.357 120.869 121.223 0.004 0.000 2.554 261 L HA 0.019 4.355 4.340 -0.006 0.000 0.226 261 L C 2.725 179.586 176.870 -0.014 0.000 1.137 261 L CA 0.925 55.764 54.840 -0.001 0.000 0.863 261 L CB -0.586 41.480 42.059 0.012 0.000 0.985 261 L HN 0.362 nan 8.230 nan 0.000 0.451 262 R N 1.206 121.690 120.500 -0.026 0.000 2.206 262 R HA 0.238 4.574 4.340 -0.006 0.000 0.198 262 R C 1.075 177.330 176.300 -0.075 0.000 0.986 262 R CA 0.245 56.322 56.100 -0.039 0.000 1.029 262 R CB -0.692 29.590 30.300 -0.031 0.000 0.966 262 R HN 0.420 nan 8.270 nan 0.000 0.487 263 I N -1.222 119.280 120.570 -0.113 0.000 2.634 263 I HA 0.628 4.794 4.170 -0.006 0.000 0.284 263 I C -0.016 175.954 176.117 -0.246 0.000 1.124 263 I CA -0.507 60.662 61.300 -0.218 0.000 1.417 263 I CB 1.235 39.043 38.000 -0.321 0.000 1.396 263 I HN 0.230 nan 8.210 nan 0.000 0.571 264 K N 5.834 126.055 120.400 -0.298 0.000 2.443 264 K HA 0.641 4.957 4.320 -0.006 0.000 0.252 264 K C -1.564 174.874 176.600 -0.270 0.000 0.933 264 K CA -0.542 55.622 56.287 -0.205 0.000 0.792 264 K CB 1.461 33.913 32.500 -0.081 0.000 1.185 264 K HN 0.576 nan 8.250 nan 0.000 0.425 265 F N 1.573 121.533 119.950 0.017 0.000 2.422 265 F HA 0.510 5.034 4.527 -0.006 0.000 0.333 265 F C 2.036 177.846 175.800 0.017 0.000 1.095 265 F CA 0.336 58.348 58.000 0.020 0.000 1.038 265 F CB 2.336 41.354 39.000 0.029 0.000 1.156 265 F HN 0.879 nan 8.300 nan 0.000 0.483 266 T N 0.357 115.058 114.554 0.245 0.000 2.809 266 T HA -0.075 4.272 4.350 -0.006 0.000 0.260 266 T C 0.851 175.620 174.700 0.114 0.000 1.039 266 T CA 0.762 62.944 62.100 0.136 0.000 1.141 266 T CB -0.227 68.703 68.868 0.104 0.000 0.869 266 T HN 0.500 nan 8.240 nan 0.000 0.437 267 E N 1.045 121.317 120.200 0.120 0.000 2.354 267 E HA 0.062 4.408 4.350 -0.006 0.000 0.269 267 E C 0.420 177.041 176.600 0.036 0.000 1.036 267 E CA -0.342 56.090 56.400 0.053 0.000 0.876 267 E CB 0.691 30.403 29.700 0.020 0.000 1.009 267 E HN 0.355 nan 8.360 nan 0.000 0.416 268 E N 1.503 121.713 120.200 0.016 0.000 2.107 268 E HA -0.133 4.213 4.350 -0.006 0.000 0.191 268 E C 1.883 178.479 176.600 -0.007 0.000 0.982 268 E CA 1.207 57.612 56.400 0.009 0.000 0.809 268 E CB -0.056 29.645 29.700 0.001 0.000 0.756 268 E HN 0.550 nan 8.360 nan 0.000 0.459 269 S N 0.803 116.489 115.700 -0.022 0.000 2.428 269 S HA -0.046 4.420 4.470 -0.006 0.000 0.230 269 S C 1.852 176.422 174.600 -0.051 0.000 1.014 269 S CA 0.439 58.622 58.200 -0.028 0.000 0.957 269 S CB -0.104 63.080 63.200 -0.027 0.000 0.784 269 S HN 0.127 nan 8.310 nan 0.000 0.499 270 R N -0.060 120.375 120.500 -0.108 0.000 2.297 270 R HA 0.388 4.724 4.340 -0.006 0.000 0.197 270 R C 1.687 177.908 176.300 -0.131 0.000 0.943 270 R CA 0.417 56.364 56.100 -0.255 0.000 1.038 270 R CB -0.225 29.716 30.300 -0.600 0.000 0.957 270 R HN 0.470 nan 8.270 nan 0.000 0.484 271 I N 1.168 121.746 120.570 0.014 0.000 2.333 271 I HA -0.191 3.975 4.170 -0.006 0.000 0.246 271 I C 2.938 179.102 176.117 0.078 0.000 1.106 271 I CA 1.401 62.763 61.300 0.103 0.000 1.411 271 I CB -0.196 37.852 38.000 0.079 0.000 1.082 271 I HN 0.131 nan 8.210 nan 0.000 0.420 272 K N 1.214 121.632 120.400 0.030 0.000 2.025 272 K HA -0.172 4.145 4.320 -0.006 0.000 0.207 272 K C 2.032 178.669 176.600 0.062 0.000 1.049 272 K CA 1.579 57.885 56.287 0.031 0.000 0.933 272 K CB -0.810 31.692 32.500 0.003 0.000 0.714 272 K HN 0.297 nan 8.250 nan 0.000 0.438 273 K N -0.366 120.053 120.400 0.031 0.000 2.063 273 K HA -0.061 4.255 4.320 -0.006 0.000 0.208 273 K C 2.204 178.826 176.600 0.038 0.000 1.048 273 K CA 1.371 57.676 56.287 0.029 0.000 0.928 273 K CB -0.255 32.251 32.500 0.010 0.000 0.713 273 K HN 0.249 nan 8.250 nan 0.000 0.442 274 L N 0.792 122.060 121.223 0.074 0.000 2.072 274 L HA -0.163 4.174 4.340 -0.006 0.000 0.205 274 L C 2.376 179.275 176.870 0.048 0.000 1.079 274 L CA 1.758 56.659 54.840 0.102 0.000 0.752 274 L CB -0.642 41.562 42.059 0.241 0.000 0.906 274 L HN 0.302 nan 8.230 nan 0.000 0.436 275 H N 0.210 119.272 119.070 -0.014 0.000 2.319 275 H HA -0.264 4.289 4.556 -0.006 0.000 0.299 275 H C 2.225 177.481 175.328 -0.120 0.000 1.092 275 H CA 2.308 58.328 56.048 -0.048 0.000 1.302 275 H CB 0.166 29.910 29.762 -0.029 0.000 1.373 275 H HN 0.405 nan 8.280 nan 0.000 0.497 276 K N 0.434 120.781 120.400 -0.088 0.000 2.032 276 K HA -0.125 4.191 4.320 -0.006 0.000 0.209 276 K C 2.620 178.905 176.600 -0.525 0.000 1.048 276 K CA 1.462 57.600 56.287 -0.249 0.000 0.927 276 K CB -0.107 32.326 32.500 -0.111 0.000 0.712 276 K HN 0.274 nan 8.250 nan 0.000 0.441 277 L N 0.787 121.788 121.223 -0.370 0.000 2.141 277 L HA -0.135 4.201 4.340 -0.006 0.000 0.209 277 L C 2.217 178.824 176.870 -0.438 0.000 1.094 277 L CA 0.768 55.346 54.840 -0.437 0.000 0.763 277 L CB -0.172 41.758 42.059 -0.215 0.000 0.908 277 L HN 0.243 nan 8.230 nan 0.000 0.437 278 L N -0.741 120.289 121.223 -0.321 0.000 2.313 278 L HA -0.089 4.247 4.340 -0.006 0.000 0.214 278 L C 2.483 179.198 176.870 -0.258 0.000 1.119 278 L CA 0.987 55.687 54.840 -0.234 0.000 0.809 278 L CB -0.396 41.562 42.059 -0.168 0.000 0.933 278 L HN 0.363 nan 8.230 nan 0.000 0.449 279 S N -1.630 113.824 115.700 -0.411 0.000 2.607 279 S HA -0.089 4.377 4.470 -0.006 0.000 0.224 279 S C 1.325 175.806 174.600 -0.198 0.000 0.969 279 S CA 0.130 58.125 58.200 -0.341 0.000 0.927 279 S CB -0.377 62.573 63.200 -0.417 0.000 0.772 279 S HN 0.358 nan 8.310 nan 0.000 0.533 280 Y N 1.780 122.037 120.300 -0.072 0.000 2.490 280 Y HA 0.342 4.888 4.550 -0.006 0.000 0.281 280 Y C 1.104 177.054 175.900 0.082 0.000 1.174 280 Y CA -1.251 56.865 58.100 0.027 0.000 1.295 280 Y CB -0.972 37.557 38.460 0.115 0.000 1.062 280 Y HN 0.278 nan 8.280 nan 0.000 0.522 281 N N 0.805 119.593 118.700 0.146 0.000 2.671 281 N HA -0.216 4.520 4.740 -0.006 0.000 0.261 281 N C 0.490 176.111 175.510 0.186 0.000 1.053 281 N CA 0.363 53.488 53.050 0.125 0.000 0.732 281 N CB -1.073 37.480 38.487 0.111 0.000 0.887 281 N HN 0.429 nan 8.380 nan 0.000 0.546 282 L N 0.258 121.581 121.223 0.167 0.000 2.079 282 L HA -0.123 4.213 4.340 -0.006 0.000 0.210 282 L C -0.484 176.565 176.870 0.298 0.000 1.081 282 L CA 1.303 56.301 54.840 0.264 0.000 0.752 282 L CB -1.233 40.882 42.059 0.093 0.000 0.896 282 L HN 0.299 nan 8.230 nan 0.000 0.433 283 P HA -0.201 nan 4.420 nan 0.000 0.216 283 P C 1.779 179.152 177.300 0.122 0.000 1.150 283 P CA 1.241 64.425 63.100 0.141 0.000 0.837 283 P CB 0.081 31.834 31.700 0.088 0.000 0.786 284 L N -0.253 121.043 121.223 0.122 0.000 2.162 284 L HA -0.008 4.328 4.340 -0.006 0.000 0.205 284 L C 2.136 179.068 176.870 0.104 0.000 1.086 284 L CA 1.861 56.758 54.840 0.096 0.000 0.778 284 L CB -1.236 40.877 42.059 0.090 0.000 0.928 284 L HN -0.210 nan 8.230 nan 0.000 0.446 285 E N -0.599 119.703 120.200 0.171 0.000 2.204 285 E HA -0.210 4.136 4.350 -0.006 0.000 0.194 285 E C 2.008 178.561 176.600 -0.080 0.000 0.989 285 E CA 0.999 57.499 56.400 0.166 0.000 0.824 285 E CB -0.354 29.570 29.700 0.372 0.000 0.756 285 E HN 0.432 nan 8.360 nan 0.000 0.477 286 L N 0.546 121.718 121.223 -0.085 0.000 2.109 286 L HA -0.073 4.264 4.340 -0.006 0.000 0.207 286 L C 1.731 178.549 176.870 -0.087 0.000 1.086 286 L CA 1.658 56.345 54.840 -0.255 0.000 0.760 286 L CB -0.214 41.861 42.059 0.027 0.000 0.910 286 L HN 0.017 nan 8.230 nan 0.000 0.437 287 E N -0.197 119.985 120.200 -0.031 0.000 2.152 287 E HA -0.152 4.195 4.350 -0.006 0.000 0.192 287 E C 1.921 178.488 176.600 -0.055 0.000 0.983 287 E CA 1.151 57.523 56.400 -0.046 0.000 0.818 287 E CB -0.484 29.203 29.700 -0.022 0.000 0.758 287 E HN 0.689 nan 8.360 nan 0.000 0.467 288 N N 0.697 119.381 118.700 -0.027 0.000 2.043 288 N HA -0.171 4.566 4.740 -0.006 0.000 0.193 288 N C 1.865 177.349 175.510 -0.043 0.000 1.037 288 N CA 0.779 53.820 53.050 -0.016 0.000 0.851 288 N CB -0.149 38.363 38.487 0.041 0.000 1.027 288 N HN -0.012 nan 8.380 nan 0.000 0.422 289 L N 2.025 123.210 121.223 -0.063 0.000 2.042 289 L HA -0.154 4.182 4.340 -0.006 0.000 0.210 289 L C 2.314 179.182 176.870 -0.004 0.000 1.076 289 L CA 1.571 56.378 54.840 -0.055 0.000 0.749 289 L CB -0.606 41.337 42.059 -0.193 0.000 0.893 289 L HN 0.092 nan 8.230 nan 0.000 0.432 290 R N -1.081 119.398 120.500 -0.035 0.000 2.083 290 R HA -0.164 4.172 4.340 -0.006 0.000 0.237 290 R C 2.202 178.344 176.300 -0.263 0.000 1.137 290 R CA 1.871 57.776 56.100 -0.326 0.000 0.951 290 R CB -0.327 29.659 30.300 -0.523 0.000 0.851 290 R HN 0.445 nan 8.270 nan 0.000 0.434 291 S N 1.124 116.722 115.700 -0.170 0.000 2.370 291 S HA -0.162 4.304 4.470 -0.006 0.000 0.226 291 S C 1.744 176.270 174.600 -0.124 0.000 1.033 291 S CA 1.305 59.425 58.200 -0.132 0.000 1.011 291 S CB -0.338 62.808 63.200 -0.089 0.000 0.852 291 S HN 0.364 nan 8.310 nan 0.000 0.457 292 L N 1.556 122.707 121.223 -0.121 0.000 2.093 292 L HA 0.085 4.421 4.340 -0.006 0.000 0.208 292 L C 1.806 178.564 176.870 -0.186 0.000 1.085 292 L CA 1.647 56.409 54.840 -0.130 0.000 0.755 292 L CB -0.496 41.489 42.059 -0.124 0.000 0.904 292 L HN 0.268 nan 8.230 nan 0.000 0.435 293 L N -0.475 120.607 121.223 -0.236 0.000 2.270 293 L HA 0.003 4.340 4.340 -0.006 0.000 0.210 293 L C 2.930 179.645 176.870 -0.257 0.000 1.104 293 L CA 0.857 55.471 54.840 -0.376 0.000 0.804 293 L CB -1.165 40.625 42.059 -0.449 0.000 0.937 293 L HN 0.433 nan 8.230 nan 0.000 0.450 294 E N 0.672 120.754 120.200 -0.197 0.000 2.110 294 E HA -0.227 4.119 4.350 -0.006 0.000 0.193 294 E C 2.103 178.660 176.600 -0.071 0.000 0.988 294 E CA 1.575 57.894 56.400 -0.136 0.000 0.804 294 E CB -0.632 28.984 29.700 -0.141 0.000 0.745 294 E HN 0.595 nan 8.360 nan 0.000 0.458 295 S N -0.532 115.124 115.700 -0.073 0.000 2.660 295 S HA 0.184 4.651 4.470 -0.006 0.000 0.227 295 S C 0.388 174.977 174.600 -0.020 0.000 0.948 295 S CA 0.272 58.451 58.200 -0.036 0.000 0.948 295 S CB -0.102 63.075 63.200 -0.038 0.000 0.779 295 S HN 0.239 nan 8.310 nan 0.000 0.487 296 T N 4.969 119.506 114.554 -0.027 0.000 2.801 296 T HA 0.441 4.787 4.350 -0.006 0.000 0.306 296 T C -2.813 171.962 174.700 0.125 0.000 1.020 296 T CA -1.297 60.820 62.100 0.029 0.000 0.948 296 T CB 1.092 69.941 68.868 -0.032 0.000 0.962 296 T HN 0.155 nan 8.240 nan 0.000 0.465 297 P HA 0.284 nan 4.420 nan 0.000 0.264 297 P C -0.571 176.840 177.300 0.185 0.000 1.193 297 P CA 0.004 63.192 63.100 0.146 0.000 0.763 297 P CB 0.505 32.272 31.700 0.113 0.000 0.810 298 S N 3.095 118.917 115.700 0.204 0.000 2.605 298 S HA 0.447 4.913 4.470 -0.006 0.000 0.279 298 S C -2.947 171.757 174.600 0.173 0.000 1.166 298 S CA -1.311 56.978 58.200 0.149 0.000 0.975 298 S CB 0.542 63.762 63.200 0.033 0.000 1.111 298 S HN 0.087 nan 8.310 nan 0.000 0.465 299 P HA 0.131 nan 4.420 nan 0.000 0.264 299 P C -0.858 176.480 177.300 0.062 0.000 1.193 299 P CA -0.309 62.868 63.100 0.129 0.000 0.763 299 P CB 0.386 32.204 31.700 0.197 0.000 0.810 300 V N 4.935 124.887 119.914 0.064 0.000 2.455 300 V HA 0.286 4.403 4.120 -0.006 0.000 0.273 300 V C 0.743 176.908 176.094 0.118 0.000 1.045 300 V CA 0.012 62.316 62.300 0.006 0.000 0.976 300 V CB 0.639 32.444 31.823 -0.029 0.000 0.993 300 V HN 0.445 nan 8.190 nan 0.000 0.475 301 V N 2.365 122.303 119.914 0.040 0.000 3.160 301 V HA 0.633 4.749 4.120 -0.006 0.000 0.310 301 V C -0.651 175.358 176.094 -0.142 0.000 1.181 301 V CA -1.225 61.112 62.300 0.062 0.000 1.047 301 V CB 1.971 33.739 31.823 -0.093 0.000 1.068 301 V HN 0.503 nan 8.190 nan 0.000 0.441 302 F N 2.278 121.983 119.950 -0.408 0.000 2.519 302 F HA 0.535 5.059 4.527 -0.005 0.000 0.375 302 F C 0.261 175.957 175.800 -0.173 0.000 1.084 302 F CA -0.178 57.455 58.000 -0.612 0.000 1.147 302 F CB -0.266 38.416 39.000 -0.529 0.000 1.088 302 F HN 0.696 nan 8.300 nan 0.000 0.555 303 C N 6.725 125.555 119.300 -0.784 0.000 2.376 303 C HA 0.199 4.655 4.460 -0.006 0.000 0.335 303 C C 1.731 176.412 174.990 -0.515 0.000 1.229 303 C CA -0.579 58.182 59.018 -0.427 0.000 1.867 303 C CB 1.088 28.622 27.740 -0.344 0.000 2.319 303 C HN 0.903 nan 8.230 nan 0.000 0.515 304 H N 2.263 121.168 119.070 -0.275 0.000 2.363 304 H HA -0.046 4.506 4.556 -0.007 0.000 0.301 304 H C 0.955 176.098 175.328 -0.308 0.000 1.074 304 H CA 2.129 57.955 56.048 -0.370 0.000 1.354 304 H CB 0.215 29.707 29.762 -0.450 0.000 1.397 304 H HN 0.822 nan 8.280 nan 0.000 0.516 305 N N 0.406 119.137 118.700 0.051 0.000 2.965 305 N HA -0.203 4.533 4.740 -0.006 0.000 0.232 305 N C -0.569 175.178 175.510 0.394 0.000 0.913 305 N CA 1.493 54.636 53.050 0.156 0.000 0.981 305 N CB -1.356 36.887 38.487 -0.407 0.000 1.077 305 N HN 0.544 nan 8.380 nan 0.000 0.589 306 D N -0.124 120.516 120.400 0.399 0.000 3.216 306 D HA 0.168 4.804 4.640 -0.006 0.000 0.348 306 D C -0.843 175.475 176.300 0.030 0.000 1.407 306 D CA -0.334 53.794 54.000 0.213 0.000 0.744 306 D CB -0.539 40.380 40.800 0.198 0.000 1.264 306 D HN 0.248 nan 8.370 nan 0.000 0.543 307 C N 2.952 122.168 119.300 -0.142 0.000 2.518 307 C HA 0.415 4.871 4.460 -0.006 0.000 0.456 307 C C 0.414 175.379 174.990 -0.041 0.000 1.016 307 C CA -0.230 58.578 59.018 -0.350 0.000 1.210 307 C CB -2.170 25.324 27.740 -0.411 0.000 1.542 307 C HN 0.402 nan 8.230 nan 0.000 0.545 308 Q N 2.374 122.148 119.800 -0.044 0.000 2.241 308 Q HA 0.409 4.745 4.340 -0.006 0.000 0.262 308 Q C 1.190 177.214 176.000 0.041 0.000 1.014 308 Q CA -0.500 55.337 55.803 0.056 0.000 0.885 308 Q CB 0.702 29.459 28.738 0.032 0.000 1.311 308 Q HN 0.520 nan 8.270 nan 0.000 0.461 309 E N 1.038 121.281 120.200 0.072 0.000 2.219 309 E HA -0.219 4.127 4.350 -0.006 0.000 0.198 309 E C 1.233 177.846 176.600 0.022 0.000 0.998 309 E CA 1.824 58.245 56.400 0.036 0.000 0.818 309 E CB -0.635 29.075 29.700 0.017 0.000 0.741 309 E HN 0.892 nan 8.360 nan 0.000 0.477 310 G N 0.794 109.612 108.800 0.031 0.000 2.572 310 G HA2 -0.137 3.819 3.960 -0.006 0.000 0.216 310 G HA3 -0.137 3.819 3.960 -0.006 0.000 0.216 310 G C 1.087 175.983 174.900 -0.007 0.000 1.133 310 G CA 0.111 45.218 45.100 0.012 0.000 0.791 310 G HN 0.158 nan 8.290 nan 0.000 0.538 311 N N 0.294 118.983 118.700 -0.019 0.000 2.328 311 N HA 0.290 5.026 4.740 -0.006 0.000 0.247 311 N C -0.600 174.886 175.510 -0.039 0.000 1.165 311 N CA 0.016 53.058 53.050 -0.013 0.000 0.873 311 N CB 0.908 39.394 38.487 -0.003 0.000 1.125 311 N HN 0.239 nan 8.380 nan 0.000 0.513 312 I N 1.082 121.634 120.570 -0.031 0.000 2.478 312 I HA 0.306 4.472 4.170 -0.006 0.000 0.287 312 I C -0.662 175.444 176.117 -0.018 0.000 1.042 312 I CA -0.578 60.702 61.300 -0.033 0.000 1.067 312 I CB 2.144 40.120 38.000 -0.040 0.000 1.233 312 I HN -0.305 nan 8.210 nan 0.000 0.431 313 L N 6.106 127.320 121.223 -0.015 0.000 2.289 313 L HA 0.444 4.780 4.340 -0.006 0.000 0.285 313 L C -0.467 176.392 176.870 -0.018 0.000 1.049 313 L CA -0.839 53.989 54.840 -0.021 0.000 0.804 313 L CB 1.613 43.653 42.059 -0.031 0.000 1.195 313 L HN 0.413 nan 8.230 nan 0.000 0.428 314 L N 5.049 126.262 121.223 -0.017 0.000 2.278 314 L HA 0.337 4.674 4.340 -0.006 0.000 0.287 314 L C -0.316 176.546 176.870 -0.013 0.000 1.072 314 L CA 0.169 55.001 54.840 -0.012 0.000 0.819 314 L CB 0.540 42.593 42.059 -0.010 0.000 1.176 314 L HN 0.394 nan 8.230 nan 0.000 0.435 315 L N 4.890 126.107 121.223 -0.010 0.000 2.367 315 L HA 0.267 4.603 4.340 -0.006 0.000 0.275 315 L C 0.740 177.611 176.870 0.001 0.000 1.129 315 L CA -0.234 54.602 54.840 -0.008 0.000 0.839 315 L CB 0.324 42.379 42.059 -0.006 0.000 1.133 315 L HN 0.595 nan 8.230 nan 0.000 0.453 316 E N 1.964 122.168 120.200 0.008 0.000 2.413 316 E HA 0.123 4.470 4.350 -0.006 0.000 0.263 316 E C 0.814 177.425 176.600 0.019 0.000 1.015 316 E CA 0.711 57.122 56.400 0.018 0.000 0.916 316 E CB 0.605 30.324 29.700 0.032 0.000 0.947 316 E HN 0.867 nan 8.360 nan 0.000 0.440 317 G N 3.108 111.919 108.800 0.018 0.000 2.246 317 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.273 317 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.273 317 G C -0.020 174.888 174.900 0.012 0.000 1.055 317 G CA 0.442 45.552 45.100 0.017 0.000 0.851 317 G HN 0.462 nan 8.290 nan 0.000 0.500 325 K N -0.066 120.330 120.400 -0.006 0.000 2.305 325 K HA 0.343 4.659 4.320 -0.006 0.000 0.199 325 K C 0.637 177.233 176.600 -0.007 0.000 1.047 325 K CA 0.586 56.871 56.287 -0.005 0.000 0.976 325 K CB 0.268 32.767 32.500 -0.003 0.000 0.765 325 K HN 0.529 nan 8.250 nan 0.000 0.474 326 L N 0.509 121.726 121.223 -0.009 0.000 2.319 326 L HA 0.537 4.873 4.340 -0.006 0.000 0.267 326 L C -0.574 176.291 176.870 -0.009 0.000 1.011 326 L CA -0.914 53.920 54.840 -0.011 0.000 0.818 326 L CB 1.829 43.880 42.059 -0.013 0.000 1.316 326 L HN -0.028 nan 8.230 nan 0.000 0.432 327 M N 2.810 122.407 119.600 -0.005 0.000 2.213 327 M HA 0.451 4.927 4.480 -0.006 0.000 0.286 327 M C -1.646 174.668 176.300 0.025 0.000 1.008 327 M CA -0.555 54.751 55.300 0.011 0.000 0.937 327 M CB 1.770 34.374 32.600 0.008 0.000 1.600 327 M HN 0.474 nan 8.290 nan 0.000 0.450 328 L N 6.599 127.855 121.223 0.055 0.000 2.410 328 L HA 0.401 4.737 4.340 -0.006 0.000 0.273 328 L C -0.120 176.876 176.870 0.209 0.000 1.152 328 L CA -0.171 54.711 54.840 0.070 0.000 0.855 328 L CB 0.152 42.264 42.059 0.089 0.000 1.129 328 L HN 0.725 nan 8.230 nan 0.000 0.463 329 I N -1.783 118.886 120.570 0.164 0.000 3.322 329 I HA 0.688 4.854 4.170 -0.006 0.000 0.313 329 I C 0.196 176.462 176.117 0.249 0.000 1.129 329 I CA -0.540 60.908 61.300 0.247 0.000 0.963 329 I CB 1.918 40.011 38.000 0.156 0.000 1.273 329 I HN 0.670 nan 8.210 nan 0.000 0.473 330 D N 1.083 121.649 120.400 0.276 0.000 3.133 330 D HA -0.215 4.421 4.640 -0.006 0.000 0.239 330 D C -0.514 175.785 176.300 -0.002 0.000 1.136 330 D CA 0.949 55.058 54.000 0.182 0.000 0.898 330 D CB -2.366 38.506 40.800 0.119 0.000 0.959 330 D HN 0.588 nan 8.370 nan 0.000 0.415 331 F N 0.065 119.970 119.950 -0.074 0.000 2.843 331 F HA 0.456 4.979 4.527 -0.006 0.000 0.290 331 F C 2.484 178.149 175.800 -0.224 0.000 1.221 331 F CA 1.080 58.915 58.000 -0.274 0.000 1.413 331 F CB -0.120 38.814 39.000 -0.110 0.000 1.019 331 F HN 0.670 nan 8.300 nan 0.000 0.512 332 E N -0.456 119.677 120.200 -0.111 0.000 2.118 332 E HA -0.234 4.112 4.350 -0.006 0.000 0.195 332 E C 1.120 177.498 176.600 -0.369 0.000 0.992 332 E CA 1.694 57.930 56.400 -0.273 0.000 0.804 332 E CB -0.970 28.486 29.700 -0.406 0.000 0.741 332 E HN 0.655 nan 8.360 nan 0.000 0.458 333 Y N 0.852 121.086 120.300 -0.110 0.000 2.457 333 Y HA 0.304 4.850 4.550 -0.006 0.000 0.263 333 Y C 1.232 176.838 175.900 -0.490 0.000 1.164 333 Y CA -0.112 57.923 58.100 -0.108 0.000 1.274 333 Y CB 0.223 38.753 38.460 0.118 0.000 1.097 333 Y HN 0.004 nan 8.280 nan 0.000 0.523 334 S N 0.995 116.483 115.700 -0.353 0.000 2.566 334 S HA 0.323 4.789 4.470 -0.006 0.000 0.280 334 S C 0.389 174.583 174.600 -0.677 0.000 1.343 334 S CA 0.357 58.224 58.200 -0.556 0.000 1.036 334 S CB 0.503 63.556 63.200 -0.246 0.000 0.866 334 S HN 0.454 nan 8.310 nan 0.000 0.526 335 S N 0.662 115.824 115.700 -0.897 0.000 2.656 335 S HA 0.378 4.845 4.470 -0.006 0.000 0.265 335 S C -1.656 172.620 174.600 -0.540 0.000 1.110 335 S CA -1.051 56.814 58.200 -0.558 0.000 0.821 335 S CB -0.016 62.838 63.200 -0.576 0.000 1.099 335 S HN 0.456 nan 8.310 nan 0.000 0.471 336 Y N 1.857 122.107 120.300 -0.084 0.000 2.425 336 Y HA 0.653 5.199 4.550 -0.007 0.000 0.331 336 Y C 0.939 176.735 175.900 -0.174 0.000 1.157 336 Y CA 1.163 59.227 58.100 -0.061 0.000 1.372 336 Y CB 0.682 39.176 38.460 0.058 0.000 1.253 336 Y HN 0.906 nan 8.280 nan 0.000 0.536 337 N N 0.643 119.264 118.700 -0.130 0.000 3.185 337 N HA 0.188 4.924 4.740 -0.006 0.000 0.238 337 N C -1.982 173.355 175.510 -0.288 0.000 1.451 337 N CA -1.091 51.824 53.050 -0.225 0.000 0.888 337 N CB 0.561 38.915 38.487 -0.222 0.000 1.413 337 N HN 0.309 nan 8.380 nan 0.000 0.511 338 Y N 1.557 121.786 120.300 -0.119 0.000 2.526 338 Y HA 0.144 4.691 4.550 -0.006 0.000 0.330 338 Y C 2.073 177.732 175.900 -0.403 0.000 1.156 338 Y CA 0.221 58.145 58.100 -0.293 0.000 1.419 338 Y CB 0.610 38.747 38.460 -0.538 0.000 1.250 338 Y HN 0.492 nan 8.280 nan 0.000 0.540 339 R N 2.100 122.437 120.500 -0.271 0.000 2.105 339 R HA -0.178 4.158 4.340 -0.006 0.000 0.239 339 R C 2.145 178.243 176.300 -0.337 0.000 1.135 339 R CA 1.660 57.532 56.100 -0.380 0.000 0.967 339 R CB -0.720 29.365 30.300 -0.358 0.000 0.861 339 R HN 1.059 nan 8.270 nan 0.000 0.442 340 G N 0.268 108.793 108.800 -0.458 0.000 2.475 340 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.220 340 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.220 340 G C 1.260 175.995 174.900 -0.276 0.000 1.125 340 G CA 0.762 45.601 45.100 -0.435 0.000 0.755 340 G HN 0.472 nan 8.290 nan 0.000 0.565 341 F N 1.312 121.004 119.950 -0.431 0.000 2.146 341 F HA 0.003 4.526 4.527 -0.007 0.000 0.298 341 F C 2.196 177.954 175.800 -0.070 0.000 1.096 341 F CA 1.640 59.594 58.000 -0.076 0.000 1.275 341 F CB -0.017 39.016 39.000 0.054 0.000 1.008 341 F HN 0.111 nan 8.300 nan 0.000 0.480 342 D N 0.606 121.024 120.400 0.030 0.000 2.097 342 D HA -0.174 4.462 4.640 -0.006 0.000 0.195 342 D C 2.233 178.419 176.300 -0.190 0.000 0.989 342 D CA 1.804 55.803 54.000 -0.002 0.000 0.827 342 D CB -0.227 40.673 40.800 0.166 0.000 0.966 342 D HN 0.402 nan 8.370 nan 0.000 0.456 343 I N -0.090 120.306 120.570 -0.290 0.000 2.286 343 I HA -0.058 4.109 4.170 -0.006 0.000 0.245 343 I C 2.536 178.142 176.117 -0.852 0.000 1.104 343 I CA 1.010 61.959 61.300 -0.586 0.000 1.397 343 I CB -0.522 37.081 38.000 -0.662 0.000 1.072 343 I HN 0.024 nan 8.210 nan 0.000 0.417 344 G N 1.010 109.461 108.800 -0.581 0.000 2.476 344 G HA2 -0.370 3.586 3.960 -0.006 0.000 0.218 344 G HA3 -0.370 3.586 3.960 -0.006 0.000 0.218 344 G C 1.395 176.083 174.900 -0.354 0.000 1.164 344 G CA 1.493 46.349 45.100 -0.407 0.000 0.768 344 G HN 0.372 nan 8.290 nan 0.000 0.560 345 N N 0.005 118.421 118.700 -0.475 0.000 2.104 345 N HA -0.179 4.557 4.740 -0.006 0.000 0.190 345 N C 1.996 177.421 175.510 -0.142 0.000 1.024 345 N CA 1.756 54.581 53.050 -0.376 0.000 0.853 345 N CB -0.411 37.750 38.487 -0.543 0.000 1.008 345 N HN 0.465 nan 8.380 nan 0.000 0.424 346 H N -0.901 118.015 119.070 -0.256 0.000 2.387 346 H HA -0.055 4.498 4.556 -0.006 0.000 0.299 346 H C 1.355 176.700 175.328 0.029 0.000 1.090 346 H CA 1.630 57.608 56.048 -0.116 0.000 1.332 346 H CB -0.360 29.290 29.762 -0.186 0.000 1.386 346 H HN 0.204 nan 8.280 nan 0.000 0.516 347 F N -0.087 119.538 119.950 -0.542 0.000 2.146 347 F HA -0.146 4.378 4.527 -0.006 0.000 0.298 347 F C 2.808 178.253 175.800 -0.592 0.000 1.096 347 F CA 0.719 58.156 58.000 -0.938 0.000 1.275 347 F CB -1.296 37.141 39.000 -0.938 0.000 1.008 347 F HN 0.297 nan 8.300 nan 0.000 0.480 348 C N -0.054 119.267 119.300 0.035 0.000 2.411 348 C HA -0.145 4.311 4.460 -0.006 0.000 0.279 348 C C 2.568 177.675 174.990 0.196 0.000 1.288 348 C CA 0.642 59.778 59.018 0.196 0.000 1.764 348 C CB -0.832 26.973 27.740 0.108 0.000 1.974 348 C HN 0.357 nan 8.230 nan 0.000 0.498 349 E N -0.267 120.037 120.200 0.173 0.000 2.338 349 E HA -0.156 4.191 4.350 -0.006 0.000 0.197 349 E C 1.676 178.383 176.600 0.179 0.000 1.007 349 E CA 0.875 57.413 56.400 0.229 0.000 0.849 349 E CB -0.235 29.568 29.700 0.171 0.000 0.774 349 E HN 0.804 nan 8.360 nan 0.000 0.506 350 W N 0.543 121.718 121.300 -0.209 0.000 2.392 350 W HA -0.054 4.602 4.660 -0.007 0.000 0.279 350 W C 2.101 178.484 176.519 -0.227 0.000 1.225 350 W CA 0.808 58.013 57.345 -0.233 0.000 1.233 350 W CB -0.557 28.715 29.460 -0.313 0.000 1.122 350 W HN 0.092 nan 8.180 nan 0.000 0.561 351 M N -1.908 117.635 119.600 -0.094 0.000 2.506 351 M HA 0.032 4.509 4.480 -0.006 0.000 0.260 351 M C -0.599 175.405 176.300 -0.493 0.000 1.104 351 M CA 0.886 55.959 55.300 -0.378 0.000 1.112 351 M CB -0.322 31.893 32.600 -0.641 0.000 1.401 351 M HN -0.261 nan 8.290 nan 0.000 0.473 352 Y N 0.212 120.503 120.300 -0.015 0.000 2.350 352 Y HA 0.428 4.974 4.550 -0.007 0.000 0.338 352 Y C -0.601 175.035 175.900 -0.440 0.000 0.961 352 Y CA -2.061 55.937 58.100 -0.170 0.000 1.100 352 Y CB 0.894 39.267 38.460 -0.145 0.000 1.179 352 Y HN -0.126 nan 8.280 nan 0.000 0.454 353 D N 2.219 122.490 120.400 -0.215 0.000 2.440 353 D HA 0.208 4.844 4.640 -0.006 0.000 0.239 353 D C -0.796 175.422 176.300 -0.138 0.000 1.084 353 D CA -0.581 53.300 54.000 -0.199 0.000 0.843 353 D CB 0.622 41.384 40.800 -0.063 0.000 1.097 353 D HN 0.460 nan 8.370 nan 0.000 0.531 354 Y N 1.301 121.729 120.300 0.214 0.000 2.495 354 Y HA 0.096 4.642 4.550 -0.006 0.000 0.293 354 Y C 1.988 178.026 175.900 0.230 0.000 1.186 354 Y CA -0.135 58.111 58.100 0.243 0.000 1.266 354 Y CB 0.142 38.634 38.460 0.054 0.000 1.101 354 Y HN 0.339 nan 8.280 nan 0.000 0.517 355 S N -2.041 113.830 115.700 0.284 0.000 2.554 355 S HA 0.081 4.547 4.470 -0.006 0.000 0.226 355 S C 0.069 174.840 174.600 0.285 0.000 0.980 355 S CA -0.423 57.921 58.200 0.240 0.000 0.939 355 S CB -0.501 62.792 63.200 0.156 0.000 0.832 355 S HN 0.248 nan 8.310 nan 0.000 0.486 356 Y N 4.157 124.547 120.300 0.150 0.000 2.610 356 Y HA 0.174 4.720 4.550 -0.006 0.000 0.332 356 Y C 1.303 177.312 175.900 0.182 0.000 1.201 356 Y CA -0.636 57.520 58.100 0.092 0.000 1.465 356 Y CB 0.736 39.194 38.460 -0.002 0.000 1.283 356 Y HN 0.371 nan 8.280 nan 0.000 0.563 357 E N 2.600 122.686 120.200 -0.190 0.000 2.476 357 E HA 0.173 4.519 4.350 -0.006 0.000 0.199 357 E C 0.194 176.665 176.600 -0.216 0.000 1.021 357 E CA 0.194 56.580 56.400 -0.024 0.000 0.907 357 E CB -0.263 29.441 29.700 0.006 0.000 0.974 357 E HN 0.446 nan 8.360 nan 0.000 0.489 358 K N 0.895 120.751 120.400 -0.906 0.000 2.281 358 K HA 0.356 4.672 4.320 -0.006 0.000 0.242 358 K C -1.085 174.690 176.600 -1.374 0.000 0.971 358 K CA -0.981 54.736 56.287 -0.950 0.000 0.834 358 K CB 0.603 32.661 32.500 -0.736 0.000 1.181 358 K HN 0.104 nan 8.250 nan 0.000 0.435 359 Y N 2.344 121.859 120.300 -1.308 0.000 2.811 359 Y HA 0.148 4.694 4.550 -0.006 0.000 0.334 359 Y C -1.269 174.297 175.900 -0.556 0.000 1.247 359 Y CA -0.744 56.720 58.100 -1.061 0.000 1.526 359 Y CB 1.134 39.297 38.460 -0.495 0.000 1.284 359 Y HN 0.558 nan 8.280 nan 0.000 0.586 360 P HA 0.141 nan 4.420 nan 0.000 0.257 360 P C -0.672 176.262 177.300 -0.609 0.000 1.325 360 P CA 0.155 62.419 63.100 -1.395 0.000 0.850 360 P CB -0.246 30.810 31.700 -1.073 0.000 1.324 361 F N -2.359 117.424 119.950 -0.277 0.000 2.926 361 F HA -0.213 4.310 4.527 -0.006 0.000 0.288 361 F C 0.119 176.106 175.800 0.312 0.000 0.756 361 F CA 0.493 58.504 58.000 0.017 0.000 1.292 361 F CB -2.862 36.193 39.000 0.092 0.000 1.482 361 F HN 0.099 nan 8.300 nan 0.000 0.400 362 F N -1.632 118.430 119.950 0.188 0.000 2.654 362 F HA 0.813 5.337 4.527 -0.006 0.000 0.308 362 F C -0.796 175.060 175.800 0.094 0.000 1.108 362 F CA -1.753 56.385 58.000 0.230 0.000 0.957 362 F CB 1.549 40.743 39.000 0.325 0.000 1.309 362 F HN -0.172 nan 8.300 nan 0.000 0.446 363 R N 2.247 122.786 120.500 0.066 0.000 2.480 363 R HA 0.767 5.103 4.340 -0.006 0.000 0.306 363 R C -1.201 175.214 176.300 0.190 0.000 0.958 363 R CA -1.170 54.857 56.100 -0.121 0.000 0.861 363 R CB 2.111 32.226 30.300 -0.308 0.000 1.171 363 R HN 0.951 nan 8.270 nan 0.000 0.445 364 A N 2.953 125.912 122.820 0.232 0.000 2.260 364 A HA 0.294 4.610 4.320 -0.006 0.000 0.314 364 A C -0.367 177.218 177.584 0.001 0.000 1.257 364 A CA -0.561 51.627 52.037 0.252 0.000 0.871 364 A CB 0.422 19.710 19.000 0.480 0.000 1.166 364 A HN 0.590 nan 8.150 nan 0.000 0.522 365 N N 2.824 121.464 118.700 -0.099 0.000 2.626 365 N HA 0.215 4.951 4.740 -0.006 0.000 0.242 365 N C 0.304 175.732 175.510 -0.137 0.000 1.005 365 N CA -0.536 52.448 53.050 -0.109 0.000 0.905 365 N CB 0.704 39.134 38.487 -0.096 0.000 1.128 365 N HN 0.545 nan 8.380 nan 0.000 0.512 366 I N 2.868 123.352 120.570 -0.144 0.000 2.454 366 I HA -0.114 4.052 4.170 -0.006 0.000 0.254 366 I C 1.657 177.709 176.117 -0.107 0.000 1.156 366 I CA 1.188 62.377 61.300 -0.185 0.000 1.433 366 I CB 0.252 38.070 38.000 -0.303 0.000 1.082 366 I HN 0.433 nan 8.210 nan 0.000 0.432 367 R N 0.025 120.483 120.500 -0.069 0.000 2.323 367 R HA 0.001 4.338 4.340 -0.006 0.000 0.198 367 R C 1.157 177.461 176.300 0.007 0.000 0.988 367 R CA 0.331 56.417 56.100 -0.023 0.000 1.041 367 R CB -0.033 30.252 30.300 -0.025 0.000 0.926 367 R HN 0.133 nan 8.270 nan 0.000 0.476 368 K N -0.158 120.248 120.400 0.010 0.000 2.358 368 K HA 0.059 4.375 4.320 -0.006 0.000 0.197 368 K C -0.330 176.346 176.600 0.127 0.000 1.025 368 K CA -0.204 56.117 56.287 0.057 0.000 1.104 368 K CB 0.103 32.614 32.500 0.018 0.000 0.855 368 K HN 0.090 nan 8.250 nan 0.000 0.531 369 Y N 4.164 124.419 120.300 -0.074 0.000 2.597 369 Y HA -0.010 4.536 4.550 -0.006 0.000 0.336 369 Y C -1.927 173.786 175.900 -0.311 0.000 1.216 369 Y CA -1.879 56.104 58.100 -0.194 0.000 1.463 369 Y CB 0.300 38.657 38.460 -0.172 0.000 1.303 369 Y HN 0.025 nan 8.280 nan 0.000 0.576 370 P HA -0.024 nan 4.420 nan 0.000 0.265 370 P C -0.409 176.544 177.300 -0.578 0.000 1.193 370 P CA -0.011 62.394 63.100 -1.159 0.000 0.765 370 P CB 0.309 30.631 31.700 -2.296 0.000 0.823 371 T N -0.355 114.025 114.554 -0.289 0.000 2.748 371 T HA 0.038 4.385 4.350 -0.006 0.000 0.304 371 T C 1.327 175.915 174.700 -0.187 0.000 1.041 371 T CA -0.393 61.618 62.100 -0.148 0.000 1.033 371 T CB 0.756 69.584 68.868 -0.067 0.000 0.995 371 T HN 0.392 nan 8.240 nan 0.000 0.536 372 K N 0.411 120.756 120.400 -0.091 0.000 2.147 372 K HA -0.171 4.145 4.320 -0.006 0.000 0.205 372 K C 2.308 178.884 176.600 -0.041 0.000 1.049 372 K CA 1.528 57.779 56.287 -0.061 0.000 0.936 372 K CB -0.207 32.285 32.500 -0.013 0.000 0.722 372 K HN 0.736 nan 8.250 nan 0.000 0.446 373 K N 0.717 121.101 120.400 -0.027 0.000 2.032 373 K HA -0.215 4.101 4.320 -0.006 0.000 0.209 373 K C 2.062 178.679 176.600 0.028 0.000 1.048 373 K CA 1.854 58.147 56.287 0.011 0.000 0.927 373 K CB 0.008 32.513 32.500 0.007 0.000 0.712 373 K HN 0.222 nan 8.250 nan 0.000 0.441 374 Q N 0.015 119.793 119.800 -0.036 0.000 2.123 374 Q HA -0.152 4.185 4.340 -0.006 0.000 0.199 374 Q C 2.263 178.218 176.000 -0.075 0.000 0.966 374 Q CA 1.464 57.261 55.803 -0.011 0.000 0.845 374 Q CB 0.070 28.783 28.738 -0.042 0.000 0.907 374 Q HN 0.440 nan 8.270 nan 0.000 0.439 375 Q N 0.402 120.020 119.800 -0.303 0.000 2.050 375 Q HA -0.148 4.188 4.340 -0.006 0.000 0.202 375 Q C 2.124 178.189 176.000 0.108 0.000 0.980 375 Q CA 1.086 56.714 55.803 -0.292 0.000 0.840 375 Q CB -0.105 28.439 28.738 -0.323 0.000 0.898 375 Q HN 0.373 nan 8.270 nan 0.000 0.424 376 L N -0.036 121.244 121.223 0.094 0.000 2.083 376 L HA -0.213 4.123 4.340 -0.006 0.000 0.209 376 L C 2.677 179.660 176.870 0.188 0.000 1.083 376 L CA 1.076 56.002 54.840 0.144 0.000 0.752 376 L CB -0.586 41.539 42.059 0.110 0.000 0.899 376 L HN 0.431 nan 8.230 nan 0.000 0.433 377 H N -0.305 118.838 119.070 0.122 0.000 2.353 377 H HA -0.249 4.303 4.556 -0.006 0.000 0.300 377 H C 2.214 177.653 175.328 0.185 0.000 1.090 377 H CA 1.975 58.104 56.048 0.135 0.000 1.327 377 H CB -0.051 29.786 29.762 0.125 0.000 1.383 377 H HN 0.330 nan 8.280 nan 0.000 0.508 378 F N 2.076 122.106 119.950 0.133 0.000 2.075 378 F HA -0.185 4.339 4.527 -0.006 0.000 0.297 378 F C 2.670 178.523 175.800 0.088 0.000 1.113 378 F CA 2.002 60.093 58.000 0.152 0.000 1.218 378 F CB -0.447 38.753 39.000 0.333 0.000 0.984 378 F HN 0.212 nan 8.300 nan 0.000 0.472 379 I N -2.203 118.557 120.570 0.317 0.000 2.546 379 I HA -0.096 4.070 4.170 -0.006 0.000 0.255 379 I C 2.016 178.135 176.117 0.003 0.000 1.163 379 I CA 1.389 62.784 61.300 0.158 0.000 1.457 379 I CB -0.819 37.288 38.000 0.178 0.000 1.092 379 I HN -0.027 nan 8.210 nan 0.000 0.434 380 S N 0.983 116.682 115.700 -0.002 0.000 2.469 380 S HA -0.084 4.382 4.470 -0.006 0.000 0.238 380 S C 1.970 176.502 174.600 -0.113 0.000 0.998 380 S CA 1.555 59.734 58.200 -0.035 0.000 0.957 380 S CB -0.232 62.976 63.200 0.013 0.000 0.764 380 S HN 0.637 nan 8.310 nan 0.000 0.514 381 S N -0.586 114.998 115.700 -0.193 0.000 2.502 381 S HA 0.150 4.616 4.470 -0.006 0.000 0.228 381 S C 1.425 175.891 174.600 -0.223 0.000 1.061 381 S CA -0.208 57.858 58.200 -0.224 0.000 0.935 381 S CB -0.365 62.656 63.200 -0.298 0.000 0.809 381 S HN 0.624 nan 8.310 nan 0.000 0.510 382 Y N 2.879 122.935 120.300 -0.406 0.000 2.114 382 Y HA -0.176 4.371 4.550 -0.006 0.000 0.282 382 Y C 1.873 177.645 175.900 -0.214 0.000 1.165 382 Y CA 1.538 59.430 58.100 -0.347 0.000 1.148 382 Y CB -0.413 37.827 38.460 -0.367 0.000 0.972 382 Y HN 0.120 nan 8.280 nan 0.000 0.504 383 L N 0.472 121.625 121.223 -0.116 0.000 1.976 383 L HA -0.171 4.165 4.340 -0.006 0.000 0.209 383 L C -0.434 176.238 176.870 -0.330 0.000 1.071 383 L CA 1.543 56.182 54.840 -0.335 0.000 0.746 383 L CB -1.780 39.684 42.059 -0.992 0.000 0.890 383 L HN 0.210 nan 8.230 nan 0.000 0.432 384 P HA -0.170 nan 4.420 nan 0.000 0.223 384 P C 0.923 178.194 177.300 -0.048 0.000 1.144 384 P CA 1.749 64.848 63.100 -0.002 0.000 0.783 384 P CB 0.016 31.755 31.700 0.064 0.000 0.771 385 A N -2.176 120.565 122.820 -0.131 0.000 2.195 385 A HA 0.079 4.395 4.320 -0.006 0.000 0.210 385 A C 1.713 179.223 177.584 -0.124 0.000 1.165 385 A CA 0.253 52.206 52.037 -0.140 0.000 0.806 385 A CB -1.012 17.872 19.000 -0.194 0.000 0.847 385 A HN 0.167 nan 8.150 nan 0.000 0.482 386 F N -0.579 119.174 119.950 -0.329 0.000 2.653 386 F HA 0.350 4.874 4.527 -0.005 0.000 0.288 386 F C 0.683 176.421 175.800 -0.104 0.000 1.121 386 F CA 0.254 58.084 58.000 -0.283 0.000 1.384 386 F CB 0.436 39.141 39.000 -0.491 0.000 1.115 386 F HN 0.103 nan 8.300 nan 0.000 0.599 387 Q N 0.753 120.476 119.800 -0.128 0.000 2.341 387 Q HA 0.270 4.607 4.340 -0.006 0.000 0.268 387 Q C 0.846 176.841 176.000 -0.009 0.000 1.013 387 Q CA 0.418 56.162 55.803 -0.099 0.000 0.798 387 Q CB 1.569 30.370 28.738 0.105 0.000 1.253 387 Q HN 0.458 nan 8.270 nan 0.000 0.457 388 N N 2.380 121.049 118.700 -0.052 0.000 2.104 388 N HA -0.244 4.492 4.740 -0.006 0.000 0.190 388 N C 1.465 176.993 175.510 0.030 0.000 1.024 388 N CA 2.283 55.321 53.050 -0.019 0.000 0.853 388 N CB -1.100 37.362 38.487 -0.042 0.000 1.008 388 N HN 0.805 nan 8.380 nan 0.000 0.424 389 D N -0.836 119.590 120.400 0.043 0.000 2.178 389 D HA -0.048 4.588 4.640 -0.006 0.000 0.201 389 D C 1.678 178.022 176.300 0.073 0.000 0.980 389 D CA 1.116 55.143 54.000 0.044 0.000 0.842 389 D CB -0.695 40.124 40.800 0.033 0.000 0.948 389 D HN 0.549 nan 8.370 nan 0.000 0.472 390 F N 1.491 121.440 119.950 -0.001 0.000 2.039 390 F HA -0.256 4.267 4.527 -0.007 0.000 0.296 390 F C 2.381 178.191 175.800 0.017 0.000 1.119 390 F CA 2.445 60.457 58.000 0.019 0.000 1.211 390 F CB 0.057 39.079 39.000 0.036 0.000 0.956 390 F HN 0.098 nan 8.300 nan 0.000 0.496 391 E N 0.045 120.292 120.200 0.079 0.000 2.409 391 E HA -0.158 4.188 4.350 -0.006 0.000 0.198 391 E C 1.675 178.222 176.600 -0.088 0.000 1.024 391 E CA 1.026 57.418 56.400 -0.014 0.000 0.861 391 E CB -0.755 28.995 29.700 0.084 0.000 0.788 391 E HN 0.662 nan 8.360 nan 0.000 0.521 392 N N -0.088 118.564 118.700 -0.080 0.000 2.457 392 N HA 0.004 4.740 4.740 -0.006 0.000 0.180 392 N C 0.451 175.893 175.510 -0.113 0.000 1.050 392 N CA -0.134 52.871 53.050 -0.075 0.000 0.906 392 N CB 0.190 38.651 38.487 -0.042 0.000 0.968 392 N HN 0.035 nan 8.380 nan 0.000 0.445 393 L N 1.153 122.258 121.223 -0.196 0.000 2.476 393 L HA 0.061 4.397 4.340 -0.006 0.000 0.264 393 L C 0.848 177.614 176.870 -0.172 0.000 1.224 393 L CA -0.548 54.170 54.840 -0.202 0.000 0.821 393 L CB 0.299 42.169 42.059 -0.314 0.000 1.101 393 L HN 0.154 nan 8.230 nan 0.000 0.488 394 S N -0.405 115.224 115.700 -0.118 0.000 2.579 394 S HA 0.033 4.499 4.470 -0.006 0.000 0.275 394 S C 1.038 175.583 174.600 -0.092 0.000 1.345 394 S CA -0.477 57.674 58.200 -0.083 0.000 1.031 394 S CB 1.127 64.296 63.200 -0.050 0.000 0.892 394 S HN 0.653 nan 8.310 nan 0.000 0.529 395 T N 2.122 116.641 114.554 -0.059 0.000 2.635 395 T HA -0.133 4.213 4.350 -0.006 0.000 0.267 395 T C 2.437 177.124 174.700 -0.022 0.000 1.040 395 T CA 2.149 64.226 62.100 -0.038 0.000 1.156 395 T CB -1.223 67.636 68.868 -0.015 0.000 0.863 395 T HN 0.913 nan 8.240 nan 0.000 0.430 396 E N 1.357 121.549 120.200 -0.014 0.000 2.070 396 E HA -0.276 4.071 4.350 -0.006 0.000 0.197 396 E C 1.844 178.446 176.600 0.004 0.000 1.004 396 E CA 1.976 58.377 56.400 0.000 0.000 0.805 396 E CB -0.904 28.796 29.700 0.000 0.000 0.744 396 E HN 0.806 nan 8.360 nan 0.000 0.451 397 E N -0.241 119.949 120.200 -0.017 0.000 2.106 397 E HA -0.172 4.174 4.350 -0.006 0.000 0.192 397 E C 2.310 178.910 176.600 0.001 0.000 0.984 397 E CA 1.080 57.473 56.400 -0.011 0.000 0.806 397 E CB -0.028 29.651 29.700 -0.036 0.000 0.750 397 E HN 0.481 nan 8.360 nan 0.000 0.458 398 K N 0.031 120.394 120.400 -0.062 0.000 2.097 398 K HA -0.070 4.247 4.320 -0.006 0.000 0.206 398 K C 2.356 179.048 176.600 0.153 0.000 1.049 398 K CA 1.221 57.493 56.287 -0.026 0.000 0.933 398 K CB -0.053 32.339 32.500 -0.180 0.000 0.717 398 K HN -0.005 nan 8.250 nan 0.000 0.442 399 S N 1.378 117.133 115.700 0.092 0.000 2.368 399 S HA -0.088 4.378 4.470 -0.006 0.000 0.225 399 S C 1.974 176.637 174.600 0.105 0.000 1.030 399 S CA 0.985 59.246 58.200 0.101 0.000 0.999 399 S CB -0.175 63.064 63.200 0.065 0.000 0.844 399 S HN 0.197 nan 8.310 nan 0.000 0.459 400 I N 1.074 121.697 120.570 0.090 0.000 2.208 400 I HA -0.208 3.958 4.170 -0.006 0.000 0.245 400 I C 1.971 178.158 176.117 0.117 0.000 1.097 400 I CA 1.247 62.600 61.300 0.087 0.000 1.363 400 I CB -0.325 37.717 38.000 0.069 0.000 1.051 400 I HN 0.257 nan 8.210 nan 0.000 0.413 401 I N 0.420 121.087 120.570 0.163 0.000 2.202 401 I HA -0.286 3.881 4.170 -0.006 0.000 0.242 401 I C 2.477 178.704 176.117 0.183 0.000 1.091 401 I CA 1.464 62.887 61.300 0.205 0.000 1.368 401 I CB -0.329 37.870 38.000 0.333 0.000 1.058 401 I HN 0.108 nan 8.210 nan 0.000 0.410 402 K N 0.361 120.882 120.400 0.201 0.000 2.026 402 K HA -0.172 4.144 4.320 -0.006 0.000 0.208 402 K C 2.111 178.782 176.600 0.118 0.000 1.048 402 K CA 1.211 57.593 56.287 0.158 0.000 0.929 402 K CB -0.111 32.495 32.500 0.177 0.000 0.713 402 K HN 0.230 nan 8.250 nan 0.000 0.439 403 E N 0.941 121.206 120.200 0.108 0.000 2.106 403 E HA -0.192 4.154 4.350 -0.006 0.000 0.192 403 E C 1.943 178.590 176.600 0.079 0.000 0.984 403 E CA 1.198 57.649 56.400 0.084 0.000 0.806 403 E CB 0.020 29.763 29.700 0.072 0.000 0.750 403 E HN 0.355 nan 8.360 nan 0.000 0.458 404 E N 0.384 120.636 120.200 0.086 0.000 2.077 404 E HA -0.131 4.215 4.350 -0.006 0.000 0.193 404 E C 2.051 178.700 176.600 0.082 0.000 0.989 404 E CA 0.908 57.357 56.400 0.082 0.000 0.800 404 E CB -0.073 29.680 29.700 0.088 0.000 0.746 404 E HN 0.108 nan 8.360 nan 0.000 0.452 405 M N 0.283 119.934 119.600 0.084 0.000 2.159 405 M HA -0.164 4.312 4.480 -0.006 0.000 0.263 405 M C 1.841 178.178 176.300 0.062 0.000 1.063 405 M CA 1.223 56.559 55.300 0.059 0.000 1.110 405 M CB 0.096 32.721 32.600 0.042 0.000 1.374 405 M HN 0.135 nan 8.290 nan 0.000 0.411 406 L N -0.163 121.110 121.223 0.083 0.000 2.012 406 L HA -0.268 4.068 4.340 -0.006 0.000 0.210 406 L C 2.342 179.265 176.870 0.089 0.000 1.073 406 L CA 1.423 56.322 54.840 0.098 0.000 0.748 406 L CB -0.702 41.411 42.059 0.090 0.000 0.891 406 L HN 0.404 nan 8.230 nan 0.000 0.431 407 L N -0.444 120.822 121.223 0.072 0.000 2.046 407 L HA -0.247 4.090 4.340 -0.006 0.000 0.208 407 L C 2.676 179.592 176.870 0.076 0.000 1.077 407 L CA 1.348 56.224 54.840 0.061 0.000 0.747 407 L CB -0.479 41.609 42.059 0.047 0.000 0.896 407 L HN 0.363 nan 8.230 nan 0.000 0.432 408 E N 0.278 120.536 120.200 0.096 0.000 2.049 408 E HA -0.250 4.096 4.350 -0.006 0.000 0.198 408 E C 2.139 178.863 176.600 0.207 0.000 1.007 408 E CA 2.401 58.896 56.400 0.159 0.000 0.809 408 E CB -0.027 29.747 29.700 0.123 0.000 0.749 408 E HN 0.399 nan 8.360 nan 0.000 0.450 409 V N -0.337 119.632 119.914 0.091 0.000 2.548 409 V HA -0.118 3.999 4.120 -0.006 0.000 0.249 409 V C 1.755 177.900 176.094 0.085 0.000 1.055 409 V CA 1.798 64.112 62.300 0.023 0.000 1.065 409 V CB -0.590 31.108 31.823 -0.208 0.000 0.681 409 V HN 0.179 nan 8.190 nan 0.000 0.462 410 N N 0.811 119.582 118.700 0.118 0.000 2.354 410 N HA -0.018 4.719 4.740 -0.006 0.000 0.179 410 N C 1.995 177.535 175.510 0.051 0.000 1.021 410 N CA 1.256 54.380 53.050 0.123 0.000 0.887 410 N CB -0.218 38.343 38.487 0.123 0.000 0.974 410 N HN 0.555 nan 8.380 nan 0.000 0.437 411 R N -0.244 120.272 120.500 0.027 0.000 2.073 411 R HA 0.052 4.388 4.340 -0.006 0.000 0.229 411 R C 1.663 177.888 176.300 -0.125 0.000 1.120 411 R CA 0.901 56.956 56.100 -0.076 0.000 0.967 411 R CB -0.190 30.031 30.300 -0.131 0.000 0.862 411 R HN 0.141 nan 8.270 nan 0.000 0.436 412 F N 0.300 120.247 119.950 -0.005 0.000 2.407 412 F HA -0.004 4.520 4.527 -0.006 0.000 0.299 412 F C 2.350 178.140 175.800 -0.017 0.000 1.097 412 F CA 0.714 58.726 58.000 0.020 0.000 1.422 412 F CB -0.142 38.880 39.000 0.037 0.000 1.067 412 F HN 0.067 nan 8.300 nan 0.000 0.539 413 A N 0.180 123.053 122.820 0.089 0.000 2.024 413 A HA -0.182 4.134 4.320 -0.006 0.000 0.220 413 A C 2.158 179.737 177.584 -0.009 0.000 1.164 413 A CA 1.418 53.447 52.037 -0.013 0.000 0.643 413 A CB -0.995 18.052 19.000 0.078 0.000 0.806 413 A HN 0.431 nan 8.150 nan 0.000 0.451 414 L N -1.064 120.209 121.223 0.083 0.000 2.093 414 L HA -0.176 4.160 4.340 -0.006 0.000 0.208 414 L C 3.051 180.075 176.870 0.257 0.000 1.085 414 L CA 0.989 55.955 54.840 0.210 0.000 0.755 414 L CB -0.460 41.640 42.059 0.068 0.000 0.904 414 L HN 0.427 nan 8.230 nan 0.000 0.435 415 A N -1.007 121.902 122.820 0.147 0.000 1.930 415 A HA -0.223 4.093 4.320 -0.006 0.000 0.217 415 A C 2.537 180.253 177.584 0.219 0.000 1.175 415 A CA 1.869 53.998 52.037 0.153 0.000 0.627 415 A CB -0.678 18.459 19.000 0.227 0.000 0.815 415 A HN 0.360 nan 8.150 nan 0.000 0.443 416 S N -1.011 114.768 115.700 0.131 0.000 2.359 416 S HA -0.243 4.223 4.470 -0.006 0.000 0.224 416 S C 2.054 176.685 174.600 0.052 0.000 1.035 416 S CA 1.704 59.911 58.200 0.011 0.000 1.018 416 S CB -0.600 62.454 63.200 -0.244 0.000 0.876 416 S HN 0.718 nan 8.310 nan 0.000 0.448 417 H N -0.836 118.298 119.070 0.108 0.000 2.326 417 H HA -0.013 4.539 4.556 -0.006 0.000 0.301 417 H C 1.965 177.093 175.328 -0.333 0.000 1.081 417 H CA 1.500 57.526 56.048 -0.036 0.000 1.334 417 H CB -0.879 28.904 29.762 0.036 0.000 1.385 417 H HN 0.529 nan 8.280 nan 0.000 0.504 418 F N 0.958 120.709 119.950 -0.332 0.000 2.084 418 F HA -0.148 4.375 4.527 -0.006 0.000 0.296 418 F C 2.666 178.254 175.800 -0.352 0.000 1.111 418 F CA 0.839 58.490 58.000 -0.581 0.000 1.224 418 F CB -0.467 38.252 39.000 -0.468 0.000 0.991 418 F HN -0.007 nan 8.300 nan 0.000 0.471 419 L N -0.965 120.212 121.223 -0.076 0.000 1.989 419 L HA -0.258 4.078 4.340 -0.006 0.000 0.211 419 L C 2.052 178.791 176.870 -0.217 0.000 1.071 419 L CA 2.109 56.810 54.840 -0.232 0.000 0.749 419 L CB -0.540 41.221 42.059 -0.498 0.000 0.890 419 L HN 0.270 nan 8.230 nan 0.000 0.431 420 W N -0.932 120.359 121.300 -0.015 0.000 2.584 420 W HA 0.079 4.735 4.660 -0.007 0.000 0.264 420 W C 2.331 178.873 176.519 0.039 0.000 1.264 420 W CA 0.337 57.679 57.345 -0.004 0.000 1.306 420 W CB -0.534 28.868 29.460 -0.098 0.000 1.110 420 W HN 0.223 nan 8.180 nan 0.000 0.606 421 G N 1.049 109.813 108.800 -0.060 0.000 2.421 421 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.216 421 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.216 421 G C 1.404 176.428 174.900 0.206 0.000 1.171 421 G CA 1.000 46.002 45.100 -0.163 0.000 0.775 421 G HN 0.153 nan 8.290 nan 0.000 0.543 422 L N -1.314 119.978 121.223 0.116 0.000 1.976 422 L HA -0.022 4.315 4.340 -0.006 0.000 0.209 422 L C 2.589 179.486 176.870 0.045 0.000 1.071 422 L CA 1.481 56.408 54.840 0.146 0.000 0.746 422 L CB -0.715 41.432 42.059 0.147 0.000 0.890 422 L HN 0.426 nan 8.230 nan 0.000 0.432 423 W N 0.872 121.994 121.300 -0.297 0.000 2.277 423 W HA -0.405 4.251 4.660 -0.006 0.000 0.327 423 W C 2.934 179.336 176.519 -0.196 0.000 1.284 423 W CA 2.399 59.382 57.345 -0.603 0.000 1.277 423 W CB -0.405 28.945 29.460 -0.183 0.000 1.141 423 W HN 0.061 nan 8.180 nan 0.000 0.482 424 S N -0.336 115.617 115.700 0.421 0.000 2.442 424 S HA -0.157 4.309 4.470 -0.006 0.000 0.236 424 S C 1.683 176.371 174.600 0.146 0.000 1.007 424 S CA 1.544 59.975 58.200 0.384 0.000 0.965 424 S CB -0.465 63.209 63.200 0.790 0.000 0.773 424 S HN 0.378 nan 8.310 nan 0.000 0.504 425 I N 0.306 120.937 120.570 0.101 0.000 2.339 425 I HA -0.064 4.102 4.170 -0.006 0.000 0.245 425 I C 2.180 178.292 176.117 -0.007 0.000 1.096 425 I CA 0.595 61.965 61.300 0.115 0.000 1.408 425 I CB -0.390 37.694 38.000 0.139 0.000 1.092 425 I HN 0.125 nan 8.210 nan 0.000 0.423 426 V N 0.686 120.498 119.914 -0.170 0.000 2.324 426 V HA -0.297 3.819 4.120 -0.006 0.000 0.250 426 V C 2.473 178.341 176.094 -0.376 0.000 1.060 426 V CA 1.687 63.828 62.300 -0.264 0.000 1.042 426 V CB -0.712 30.890 31.823 -0.368 0.000 0.650 426 V HN 0.473 nan 8.190 nan 0.000 0.450 427 Q N -0.462 118.949 119.800 -0.648 0.000 2.291 427 Q HA -0.035 4.301 4.340 -0.006 0.000 0.205 427 Q C 2.322 177.909 176.000 -0.689 0.000 0.970 427 Q CA 1.469 56.694 55.803 -0.964 0.000 0.876 427 Q CB -0.439 27.194 28.738 -1.842 0.000 0.935 427 Q HN 0.687 nan 8.270 nan 0.000 0.455 428 A N 0.758 123.441 122.820 -0.228 0.000 2.168 428 A HA -0.061 4.255 4.320 -0.006 0.000 0.215 428 A C 2.167 179.939 177.584 0.314 0.000 1.152 428 A CA 1.794 53.926 52.037 0.158 0.000 0.716 428 A CB -0.221 18.973 19.000 0.322 0.000 0.794 428 A HN 0.344 nan 8.150 nan 0.000 0.465 429 K N -0.173 120.303 120.400 0.127 0.000 2.365 429 K HA 0.440 4.756 4.320 -0.006 0.000 0.195 429 K C 1.414 177.999 176.600 -0.025 0.000 1.079 429 K CA 0.758 57.075 56.287 0.050 0.000 0.979 429 K CB -0.571 31.811 32.500 -0.198 0.000 0.929 429 K HN 0.951 nan 8.250 nan 0.000 0.523 430 I N -3.703 116.807 120.570 -0.100 0.000 4.227 430 I HA 0.367 4.533 4.170 -0.006 0.000 0.334 430 I C 0.661 176.714 176.117 -0.107 0.000 1.341 430 I CA -0.256 60.985 61.300 -0.098 0.000 1.123 430 I CB 1.464 39.395 38.000 -0.115 0.000 1.097 430 I HN 0.022 nan 8.210 nan 0.000 0.399 431 S N 0.538 116.135 115.700 -0.172 0.000 2.541 431 S HA 0.417 4.883 4.470 -0.006 0.000 0.283 431 S C 0.764 175.386 174.600 0.037 0.000 1.196 431 S CA -0.380 57.742 58.200 -0.130 0.000 1.062 431 S CB 1.402 64.384 63.200 -0.363 0.000 1.009 431 S HN 0.345 nan 8.310 nan 0.000 0.502 432 S N 3.508 119.252 115.700 0.072 0.000 2.540 432 S HA 0.317 4.783 4.470 -0.006 0.000 0.218 432 S C 0.340 175.015 174.600 0.125 0.000 0.977 432 S CA -0.342 57.918 58.200 0.100 0.000 0.918 432 S CB -0.269 62.981 63.200 0.082 0.000 0.806 432 S HN 0.668 nan 8.310 nan 0.000 0.496 433 I N 2.193 122.868 120.570 0.176 0.000 2.472 433 I HA 0.164 4.331 4.170 -0.006 0.000 0.290 433 I C 0.615 176.831 176.117 0.165 0.000 1.016 433 I CA -0.466 60.924 61.300 0.151 0.000 1.348 433 I CB 0.844 38.932 38.000 0.146 0.000 1.417 433 I HN 0.083 nan 8.210 nan 0.000 0.521 434 E N 6.179 126.394 120.200 0.026 0.000 2.081 434 E HA 0.219 4.565 4.350 -0.006 0.000 0.270 434 E C -1.414 175.130 176.600 -0.093 0.000 1.180 434 E CA 0.145 56.505 56.400 -0.067 0.000 0.926 434 E CB 0.232 29.784 29.700 -0.247 0.000 1.035 434 E HN 0.403 nan 8.360 nan 0.000 0.418 435 F N 1.987 121.855 119.950 -0.137 0.000 2.703 435 F HA 0.434 4.958 4.527 -0.006 0.000 0.308 435 F C -0.017 175.744 175.800 -0.065 0.000 1.126 435 F CA -0.730 57.155 58.000 -0.192 0.000 0.959 435 F CB 1.613 40.199 39.000 -0.691 0.000 1.297 435 F HN 0.288 nan 8.300 nan 0.000 0.441 436 G N 2.987 111.351 108.800 -0.726 0.000 3.458 436 G HA2 0.134 4.090 3.960 -0.006 0.000 0.256 436 G HA3 0.134 4.090 3.960 -0.006 0.000 0.256 436 G C 0.120 174.898 174.900 -0.204 0.000 0.938 436 G CA -0.041 44.818 45.100 -0.401 0.000 1.890 436 G HN 0.674 nan 8.290 nan 0.000 0.639 437 Y N 0.787 121.193 120.300 0.177 0.000 2.193 437 Y HA -0.225 4.321 4.550 -0.006 0.000 0.285 437 Y C 2.760 178.807 175.900 0.246 0.000 1.166 437 Y CA 1.369 59.658 58.100 0.315 0.000 1.181 437 Y CB -0.103 38.505 38.460 0.246 0.000 0.976 437 Y HN 0.325 nan 8.280 nan 0.000 0.520 438 M N -0.539 119.242 119.600 0.303 0.000 2.123 438 M HA -0.167 4.309 4.480 -0.006 0.000 0.263 438 M C 1.607 178.036 176.300 0.215 0.000 1.069 438 M CA 1.411 56.835 55.300 0.208 0.000 1.133 438 M CB -1.093 31.553 32.600 0.077 0.000 1.356 438 M HN 0.157 nan 8.290 nan 0.000 0.415 439 D N -0.537 119.991 120.400 0.214 0.000 2.149 439 D HA -0.205 4.432 4.640 -0.006 0.000 0.198 439 D C 1.851 178.376 176.300 0.375 0.000 0.990 439 D CA 1.137 55.303 54.000 0.276 0.000 0.839 439 D CB -0.386 40.547 40.800 0.222 0.000 0.948 439 D HN 0.343 nan 8.370 nan 0.000 0.460 440 Y N 1.130 121.470 120.300 0.066 0.000 2.181 440 Y HA -0.123 4.423 4.550 -0.007 0.000 0.288 440 Y C 2.203 178.094 175.900 -0.015 0.000 1.146 440 Y CA 1.420 59.323 58.100 -0.328 0.000 1.164 440 Y CB -0.457 37.840 38.460 -0.271 0.000 0.982 440 Y HN -0.042 nan 8.280 nan 0.000 0.515 441 A N -0.367 122.553 122.820 0.167 0.000 1.933 441 A HA -0.230 4.086 4.320 -0.006 0.000 0.218 441 A C 2.123 179.870 177.584 0.270 0.000 1.175 441 A CA 1.787 53.944 52.037 0.201 0.000 0.628 441 A CB -0.746 18.445 19.000 0.318 0.000 0.814 441 A HN 0.517 nan 8.150 nan 0.000 0.444 442 Q N -0.082 119.865 119.800 0.245 0.000 2.079 442 Q HA -0.003 4.333 4.340 -0.006 0.000 0.200 442 Q C 2.060 178.198 176.000 0.230 0.000 0.974 442 Q CA 2.053 58.025 55.803 0.282 0.000 0.840 442 Q CB -0.642 28.234 28.738 0.231 0.000 0.898 442 Q HN 0.549 nan 8.270 nan 0.000 0.430 443 A N 0.350 123.255 122.820 0.142 0.000 1.933 443 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 443 A C 2.000 179.590 177.584 0.010 0.000 1.175 443 A CA 1.489 53.597 52.037 0.118 0.000 0.628 443 A CB -0.410 18.715 19.000 0.208 0.000 0.814 443 A HN 0.224 nan 8.150 nan 0.000 0.444 444 R N -1.260 119.132 120.500 -0.181 0.000 2.073 444 R HA 0.001 4.337 4.340 -0.006 0.000 0.229 444 R C 1.754 177.933 176.300 -0.203 0.000 1.120 444 R CA 1.177 57.145 56.100 -0.219 0.000 0.967 444 R CB -1.117 28.940 30.300 -0.406 0.000 0.862 444 R HN 0.601 nan 8.270 nan 0.000 0.436 445 F N 1.560 121.488 119.950 -0.036 0.000 2.259 445 F HA -0.096 4.427 4.527 -0.006 0.000 0.298 445 F C 1.961 177.799 175.800 0.063 0.000 1.088 445 F CA 1.018 58.996 58.000 -0.037 0.000 1.358 445 F CB -0.252 38.764 39.000 0.025 0.000 1.040 445 F HN -0.025 nan 8.300 nan 0.000 0.505 446 D N 0.287 120.845 120.400 0.264 0.000 2.104 446 D HA -0.182 4.455 4.640 -0.006 0.000 0.194 446 D C 2.353 178.706 176.300 0.089 0.000 0.994 446 D CA 1.588 55.714 54.000 0.210 0.000 0.830 446 D CB -0.617 40.278 40.800 0.159 0.000 0.959 446 D HN 0.216 nan 8.370 nan 0.000 0.452 447 A N -0.423 122.341 122.820 -0.093 0.000 2.067 447 A HA -0.175 4.141 4.320 -0.006 0.000 0.219 447 A C 2.081 179.393 177.584 -0.453 0.000 1.158 447 A CA 1.017 52.845 52.037 -0.348 0.000 0.661 447 A CB -0.785 17.875 19.000 -0.565 0.000 0.801 447 A HN 0.389 nan 8.150 nan 0.000 0.452 448 Y N -0.680 119.339 120.300 -0.469 0.000 2.184 448 Y HA -0.115 4.431 4.550 -0.007 0.000 0.290 448 Y C 1.795 177.538 175.900 -0.261 0.000 1.129 448 Y CA 1.773 59.663 58.100 -0.351 0.000 1.144 448 Y CB -0.380 37.856 38.460 -0.373 0.000 0.995 448 Y HN 0.240 nan 8.280 nan 0.000 0.513 449 F N -0.282 119.649 119.950 -0.031 0.000 2.186 449 F HA -0.171 4.352 4.527 -0.006 0.000 0.299 449 F C 2.805 178.528 175.800 -0.127 0.000 1.090 449 F CA 1.824 59.748 58.000 -0.127 0.000 1.307 449 F CB -1.210 37.770 39.000 -0.033 0.000 1.019 449 F HN 0.266 nan 8.300 nan 0.000 0.489 450 H N 0.461 119.534 119.070 0.005 0.000 2.289 450 H HA -0.252 4.300 4.556 -0.006 0.000 0.296 450 H C 2.234 177.481 175.328 -0.135 0.000 1.091 450 H CA 2.347 58.356 56.048 -0.065 0.000 1.274 450 H CB -0.220 29.489 29.762 -0.088 0.000 1.364 450 H HN 0.288 nan 8.280 nan 0.000 0.490 451 Q N 1.008 120.754 119.800 -0.090 0.000 2.119 451 Q HA -0.091 4.245 4.340 -0.006 0.000 0.201 451 Q C 2.451 178.320 176.000 -0.218 0.000 0.972 451 Q CA 1.652 57.356 55.803 -0.165 0.000 0.847 451 Q CB -0.086 28.582 28.738 -0.116 0.000 0.903 451 Q HN 0.334 nan 8.270 nan 0.000 0.433 452 K N -0.397 119.833 120.400 -0.284 0.000 2.097 452 K HA -0.133 4.183 4.320 -0.006 0.000 0.206 452 K C 2.224 178.723 176.600 -0.168 0.000 1.049 452 K CA 1.122 57.245 56.287 -0.274 0.000 0.933 452 K CB -0.043 32.234 32.500 -0.371 0.000 0.717 452 K HN 0.116 nan 8.250 nan 0.000 0.442 453 R N 0.456 120.864 120.500 -0.153 0.000 2.062 453 R HA -0.151 4.186 4.340 -0.006 0.000 0.231 453 R C 2.549 178.752 176.300 -0.162 0.000 1.136 453 R CA 2.066 58.081 56.100 -0.142 0.000 0.948 453 R CB -0.232 29.975 30.300 -0.154 0.000 0.845 453 R HN 0.087 nan 8.270 nan 0.000 0.430 454 K N 0.874 121.142 120.400 -0.219 0.000 2.160 454 K HA -0.127 4.190 4.320 -0.006 0.000 0.206 454 K C 1.960 178.485 176.600 -0.125 0.000 1.047 454 K CA 1.766 57.940 56.287 -0.188 0.000 0.930 454 K CB -0.821 31.548 32.500 -0.218 0.000 0.720 454 K HN 0.266 nan 8.250 nan 0.000 0.450 455 L N -1.446 119.704 121.223 -0.121 0.000 2.446 455 L HA 0.191 4.527 4.340 -0.006 0.000 0.219 455 L C 1.996 178.820 176.870 -0.076 0.000 1.116 455 L CA 0.592 55.378 54.840 -0.090 0.000 0.844 455 L CB 0.015 42.017 42.059 -0.096 0.000 0.970 455 L HN 0.618 nan 8.230 nan 0.000 0.457 456 G N 0.366 109.117 108.800 -0.082 0.000 2.162 456 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.260 456 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.260 456 G C 0.304 175.169 174.900 -0.058 0.000 0.976 456 G CA 0.468 45.529 45.100 -0.064 0.000 0.655 456 G HN 0.200 nan 8.290 nan 0.000 0.533 457 V N 0.000 119.871 119.914 -0.072 0.000 2.409 457 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 457 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 457 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556