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 1azt_1_A DATA FIRST_RESID 35 DATA SEQUENCE QVYRATHRLL LLGAGESGKS TIVKQMRILH VXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXKATKVQD IKNNLKEAIE TIVAAMSNLV PPVELANPEN QFRVDYILSV DATA SEQUENCE MNVPDFDFPP EFYEHAKALW EDEGVRACYE RSNEYQLIDC AQYFLDKIDV DATA SEQUENCE IKQDDYVPSD QDLLRCRVLT SGIFETKFQV DKVNFHMFDV GGQRDERRKW DATA SEQUENCE IQCFNDVTAI IFVVASSSYN MVIREDNQTN RLQEALNLFK SIWNNRWLRT DATA SEQUENCE ISVILFLNKQ DLLAEKVLAG KSKIEDYFPE FARYTTPEDA TPEPGEDPRV DATA SEQUENCE TRAKYFIRDE FLRISTASGD GRHYCYPHFT CAVDTENIRR VFNDCRDIIQ DATA SEQUENCE RMHLRQY 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 35 Q HA 0.000 nan 4.340 nan 0.000 0.214 35 Q C 0.000 176.067 176.000 0.111 0.000 1.003 35 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 35 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 36 V N 1.763 121.740 119.914 0.106 0.000 2.594 36 V HA -0.195 3.924 4.120 -0.002 0.000 0.253 36 V C 1.875 178.032 176.094 0.104 0.000 1.069 36 V CA 2.159 64.508 62.300 0.082 0.000 1.082 36 V CB -0.704 31.170 31.823 0.085 0.000 0.680 36 V HN 0.442 nan 8.190 nan 0.000 0.469 37 Y N 1.437 121.761 120.300 0.040 0.000 2.070 37 Y HA -0.265 4.284 4.550 -0.001 0.000 0.280 37 Y C 2.747 178.682 175.900 0.058 0.000 1.148 37 Y CA 1.986 60.120 58.100 0.056 0.000 1.125 37 Y CB -0.189 38.312 38.460 0.068 0.000 0.975 37 Y HN 0.097 nan 8.280 nan 0.000 0.492 38 R N -0.603 120.008 120.500 0.186 0.000 2.189 38 R HA -0.029 4.310 4.340 -0.002 0.000 0.223 38 R C 2.161 178.556 176.300 0.159 0.000 1.092 38 R CA 0.772 56.959 56.100 0.144 0.000 0.989 38 R CB -0.378 30.035 30.300 0.188 0.000 0.876 38 R HN 0.366 nan 8.270 nan 0.000 0.457 39 A N 0.564 123.432 122.820 0.079 0.000 2.206 39 A HA 0.029 4.348 4.320 -0.002 0.000 0.211 39 A C 0.672 178.196 177.584 -0.100 0.000 1.158 39 A CA 0.478 52.546 52.037 0.052 0.000 0.761 39 A CB 0.089 19.081 19.000 -0.013 0.000 0.801 39 A HN 0.064 nan 8.150 nan 0.000 0.473 40 T N 1.264 115.707 114.554 -0.185 0.000 2.869 40 T HA 0.327 4.676 4.350 -0.002 0.000 0.295 40 T C -0.582 173.931 174.700 -0.311 0.000 0.987 40 T CA -0.051 61.810 62.100 -0.399 0.000 1.109 40 T CB 0.213 68.682 68.868 -0.665 0.000 0.932 40 T HN 0.353 nan 8.240 nan 0.000 0.518 41 H N 2.666 121.324 119.070 -0.686 0.000 2.934 41 H HA 0.294 4.849 4.556 -0.002 0.000 0.273 41 H C 0.407 175.579 175.328 -0.261 0.000 1.121 41 H CA -0.324 55.380 56.048 -0.574 0.000 1.451 41 H CB 0.004 29.222 29.762 -0.907 0.000 1.469 41 H HN 0.313 nan 8.280 nan 0.000 0.476 42 R N 4.700 125.192 120.500 -0.014 0.000 2.233 42 R HA 0.329 4.668 4.340 -0.002 0.000 0.334 42 R C -1.107 175.319 176.300 0.210 0.000 1.037 42 R CA -0.533 55.644 56.100 0.128 0.000 0.920 42 R CB -0.003 30.361 30.300 0.108 0.000 1.137 42 R HN 0.508 nan 8.270 nan 0.000 0.492 43 L N 5.482 126.872 121.223 0.278 0.000 2.296 43 L HA 0.451 4.791 4.340 -0.002 0.000 0.286 43 L C -0.776 176.270 176.870 0.293 0.000 1.023 43 L CA -1.178 53.823 54.840 0.269 0.000 0.812 43 L CB 1.580 43.826 42.059 0.311 0.000 1.223 43 L HN 0.432 nan 8.230 nan 0.000 0.421 44 L N 5.069 126.422 121.223 0.218 0.000 2.294 44 L HA 0.476 4.815 4.340 -0.002 0.000 0.283 44 L C -0.704 176.202 176.870 0.059 0.000 1.015 44 L CA -0.098 54.849 54.840 0.179 0.000 0.831 44 L CB 1.154 43.290 42.059 0.127 0.000 1.217 44 L HN 0.459 nan 8.230 nan 0.000 0.420 45 L N 6.253 127.495 121.223 0.031 0.000 2.319 45 L HA 0.430 4.769 4.340 -0.002 0.000 0.280 45 L C -0.365 176.380 176.870 -0.208 0.000 1.099 45 L CA 0.098 54.898 54.840 -0.066 0.000 0.828 45 L CB 0.719 42.760 42.059 -0.029 0.000 1.150 45 L HN 0.626 nan 8.230 nan 0.000 0.442 46 L N 2.526 123.584 121.223 -0.275 0.000 2.322 46 L HA 0.969 5.308 4.340 -0.002 0.000 0.252 46 L C 0.009 176.535 176.870 -0.573 0.000 1.055 46 L CA -0.874 53.674 54.840 -0.486 0.000 0.849 46 L CB 2.233 44.050 42.059 -0.404 0.000 1.446 46 L HN 0.696 nan 8.230 nan 0.000 0.416 47 G N -0.271 108.230 108.800 -0.499 0.000 2.326 47 G HA2 0.413 4.372 3.960 -0.002 0.000 0.413 47 G HA3 0.413 4.372 3.960 -0.002 0.000 0.413 47 G C -1.033 173.858 174.900 -0.015 0.000 1.444 47 G CA -0.278 44.442 45.100 -0.634 0.000 1.002 47 G HN 0.864 nan 8.290 nan 0.000 0.649 48 A N -0.373 122.476 122.820 0.049 0.000 2.275 48 A HA 0.740 5.059 4.320 -0.002 0.000 0.276 48 A C 1.432 179.080 177.584 0.106 0.000 1.232 48 A CA 0.975 53.101 52.037 0.149 0.000 0.814 48 A CB -0.370 18.720 19.000 0.150 0.000 1.145 48 A HN 2.383 nan 8.150 nan 0.000 0.508 49 G N -2.393 106.468 108.800 0.102 0.000 2.415 49 G HA2 0.459 4.418 3.960 -0.002 0.000 0.269 49 G HA3 0.459 4.418 3.960 -0.002 0.000 0.269 49 G C 0.026 174.955 174.900 0.049 0.000 1.209 49 G CA 0.395 45.543 45.100 0.080 0.000 0.835 49 G HN 0.892 nan 8.290 nan 0.000 0.534 50 E N -0.256 119.966 120.200 0.036 0.000 2.971 50 E HA -0.307 4.043 4.350 -0.002 0.000 0.278 50 E C 1.821 178.421 176.600 0.001 0.000 1.009 50 E CA 0.793 57.203 56.400 0.016 0.000 0.862 50 E CB -1.384 28.326 29.700 0.017 0.000 1.436 50 E HN 0.625 nan 8.360 nan 0.000 0.434 51 S N -1.410 114.288 115.700 -0.004 0.000 2.425 51 S HA 0.172 4.641 4.470 -0.002 0.000 0.225 51 S C 1.607 176.191 174.600 -0.027 0.000 1.024 51 S CA 0.837 59.024 58.200 -0.022 0.000 0.951 51 S CB 0.904 64.073 63.200 -0.052 0.000 0.796 51 S HN 0.780 nan 8.310 nan 0.000 0.498 52 G N 0.546 109.330 108.800 -0.026 0.000 2.834 52 G HA2 -0.066 3.894 3.960 -0.002 0.000 0.217 52 G HA3 -0.066 3.894 3.960 -0.002 0.000 0.217 52 G C 0.661 175.551 174.900 -0.016 0.000 0.974 52 G CA 0.068 45.155 45.100 -0.022 0.000 0.826 52 G HN 0.337 nan 8.290 nan 0.000 0.584 53 K N 0.790 121.176 120.400 -0.023 0.000 2.009 53 K HA -0.059 4.260 4.320 -0.002 0.000 0.210 53 K C 2.468 179.053 176.600 -0.025 0.000 1.049 53 K CA 1.867 58.141 56.287 -0.022 0.000 0.929 53 K CB -0.197 32.288 32.500 -0.024 0.000 0.714 53 K HN 0.267 nan 8.250 nan 0.000 0.440 54 S N 0.382 116.061 115.700 -0.035 0.000 2.436 54 S HA -0.057 4.412 4.470 -0.002 0.000 0.228 54 S C 1.882 176.436 174.600 -0.077 0.000 1.014 54 S CA 1.235 59.398 58.200 -0.062 0.000 0.950 54 S CB -0.123 63.030 63.200 -0.078 0.000 0.784 54 S HN 0.332 nan 8.310 nan 0.000 0.504 55 T N 2.681 117.195 114.554 -0.067 0.000 2.915 55 T HA 0.056 4.405 4.350 -0.002 0.000 0.269 55 T C 1.593 176.238 174.700 -0.092 0.000 1.071 55 T CA 0.713 62.763 62.100 -0.083 0.000 1.132 55 T CB -0.172 68.649 68.868 -0.078 0.000 0.878 55 T HN 0.264 nan 8.240 nan 0.000 0.479 56 I N 0.967 121.498 120.570 -0.064 0.000 2.286 56 I HA -0.050 4.119 4.170 -0.002 0.000 0.245 56 I C 2.535 178.570 176.117 -0.136 0.000 1.104 56 I CA 0.841 62.103 61.300 -0.064 0.000 1.397 56 I CB -1.235 36.789 38.000 0.040 0.000 1.072 56 I HN 0.126 nan 8.210 nan 0.000 0.417 57 V N 1.419 121.260 119.914 -0.121 0.000 2.332 57 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 57 V C 2.496 178.467 176.094 -0.204 0.000 1.055 57 V CA 1.735 63.936 62.300 -0.165 0.000 1.038 57 V CB -0.806 30.954 31.823 -0.106 0.000 0.651 57 V HN 0.397 nan 8.190 nan 0.000 0.450 58 K N -0.431 119.871 120.400 -0.163 0.000 2.103 58 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 58 K C 2.275 178.757 176.600 -0.197 0.000 1.048 58 K CA 1.310 57.500 56.287 -0.162 0.000 0.930 58 K CB -0.235 32.188 32.500 -0.129 0.000 0.716 58 K HN 0.426 nan 8.250 nan 0.000 0.444 59 Q N -0.127 119.548 119.800 -0.209 0.000 2.224 59 Q HA -0.051 4.288 4.340 -0.002 0.000 0.203 59 Q C 2.052 177.853 176.000 -0.331 0.000 0.970 59 Q CA 0.994 56.655 55.803 -0.237 0.000 0.865 59 Q CB -0.001 28.610 28.738 -0.210 0.000 0.922 59 Q HN 0.364 nan 8.270 nan 0.000 0.445 60 M N -0.064 119.287 119.600 -0.415 0.000 2.156 60 M HA -0.077 4.402 4.480 -0.002 0.000 0.264 60 M C 2.012 178.007 176.300 -0.507 0.000 1.067 60 M CA 1.355 56.280 55.300 -0.625 0.000 1.131 60 M CB -0.714 31.306 32.600 -0.967 0.000 1.368 60 M HN 0.153 nan 8.290 nan 0.000 0.416 61 R N 0.099 120.384 120.500 -0.359 0.000 2.075 61 R HA -0.022 4.317 4.340 -0.002 0.000 0.232 61 R C 2.146 178.322 176.300 -0.206 0.000 1.126 61 R CA 1.144 57.103 56.100 -0.235 0.000 0.963 61 R CB -0.488 29.712 30.300 -0.166 0.000 0.858 61 R HN 0.347 nan 8.270 nan 0.000 0.435 62 I N 0.818 121.256 120.570 -0.220 0.000 2.567 62 I HA -0.249 3.920 4.170 -0.002 0.000 0.257 62 I C 1.911 177.879 176.117 -0.248 0.000 1.184 62 I CA 1.233 62.415 61.300 -0.197 0.000 1.451 62 I CB -0.075 37.817 38.000 -0.179 0.000 1.089 62 I HN 0.165 nan 8.210 nan 0.000 0.441 63 L N -1.180 119.816 121.223 -0.378 0.000 2.425 63 L HA 0.024 4.363 4.340 -0.002 0.000 0.215 63 L C 1.304 177.746 176.870 -0.714 0.000 1.065 63 L CA 0.727 55.208 54.840 -0.599 0.000 0.842 63 L CB -0.019 41.529 42.059 -0.853 0.000 1.033 63 L HN 0.260 nan 8.230 nan 0.000 0.474 64 H N -2.585 116.400 119.070 -0.142 0.000 3.230 64 H HA 0.374 4.929 4.556 -0.002 0.000 0.259 64 H C -0.403 174.928 175.328 0.005 0.000 1.195 64 H CA -0.290 55.738 56.048 -0.034 0.000 1.112 64 H CB 1.002 30.799 29.762 0.058 0.000 1.638 64 H HN -0.105 nan 8.280 nan 0.000 0.624 89 A N 1.357 124.150 122.820 -0.045 0.000 1.929 89 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 89 A C 1.947 179.511 177.584 -0.033 0.000 1.176 89 A CA 2.264 54.279 52.037 -0.037 0.000 0.628 89 A CB -0.691 18.293 19.000 -0.028 0.000 0.816 89 A HN 0.258 nan 8.150 nan 0.000 0.444 90 T N 0.129 114.666 114.554 -0.029 0.000 2.904 90 T HA -0.065 4.284 4.350 -0.002 0.000 0.267 90 T C 1.845 176.526 174.700 -0.031 0.000 1.059 90 T CA 1.244 63.330 62.100 -0.024 0.000 1.137 90 T CB -0.076 68.782 68.868 -0.017 0.000 0.879 90 T HN 0.312 nan 8.240 nan 0.000 0.467 91 K N 1.127 121.505 120.400 -0.037 0.000 2.148 91 K HA 0.061 4.380 4.320 -0.002 0.000 0.204 91 K C 2.285 178.861 176.600 -0.040 0.000 1.050 91 K CA 0.647 56.912 56.287 -0.038 0.000 0.942 91 K CB -0.706 31.769 32.500 -0.042 0.000 0.724 91 K HN 0.276 nan 8.250 nan 0.000 0.446 92 V N 1.691 121.581 119.914 -0.041 0.000 2.667 92 V HA -0.170 3.949 4.120 -0.002 0.000 0.252 92 V C 2.424 178.466 176.094 -0.086 0.000 1.065 92 V CA 1.308 63.595 62.300 -0.022 0.000 1.083 92 V CB -0.333 31.493 31.823 0.006 0.000 0.692 92 V HN 0.239 nan 8.190 nan 0.000 0.468 93 Q N 0.113 119.864 119.800 -0.082 0.000 2.050 93 Q HA -0.190 4.150 4.340 -0.002 0.000 0.202 93 Q C 2.087 178.027 176.000 -0.100 0.000 0.980 93 Q CA 1.726 57.469 55.803 -0.100 0.000 0.840 93 Q CB -0.535 28.178 28.738 -0.041 0.000 0.898 93 Q HN 0.633 nan 8.270 nan 0.000 0.424 94 D N 0.215 120.575 120.400 -0.067 0.000 2.117 94 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 94 D C 2.089 178.326 176.300 -0.105 0.000 0.987 94 D CA 0.717 54.685 54.000 -0.052 0.000 0.829 94 D CB -0.151 40.634 40.800 -0.025 0.000 0.961 94 D HN 0.254 nan 8.370 nan 0.000 0.460 95 I N 0.952 121.422 120.570 -0.166 0.000 2.179 95 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 95 I C 2.312 178.169 176.117 -0.433 0.000 1.088 95 I CA 1.118 62.183 61.300 -0.391 0.000 1.357 95 I CB -0.136 37.667 38.000 -0.328 0.000 1.051 95 I HN -0.057 nan 8.210 nan 0.000 0.409 96 K N 0.733 120.933 120.400 -0.334 0.000 2.103 96 K HA -0.195 4.124 4.320 -0.002 0.000 0.207 96 K C 1.781 178.264 176.600 -0.195 0.000 1.048 96 K CA 1.768 57.804 56.287 -0.417 0.000 0.930 96 K CB -0.352 31.628 32.500 -0.867 0.000 0.716 96 K HN 0.449 nan 8.250 nan 0.000 0.444 97 N N 0.679 119.320 118.700 -0.098 0.000 2.120 97 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 97 N C 1.467 177.012 175.510 0.059 0.000 1.024 97 N CA 1.236 54.326 53.050 0.067 0.000 0.852 97 N CB -0.154 38.360 38.487 0.046 0.000 1.003 97 N HN 0.269 nan 8.380 nan 0.000 0.424 98 N N 0.750 119.449 118.700 -0.001 0.000 2.166 98 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 98 N C 1.723 177.288 175.510 0.092 0.000 1.019 98 N CA 0.490 53.581 53.050 0.069 0.000 0.856 98 N CB -0.060 38.511 38.487 0.139 0.000 0.993 98 N HN 0.122 nan 8.380 nan 0.000 0.426 99 L N 1.664 122.897 121.223 0.018 0.000 2.046 99 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 99 L C 2.055 179.056 176.870 0.218 0.000 1.077 99 L CA 1.746 56.642 54.840 0.092 0.000 0.747 99 L CB -0.385 41.711 42.059 0.061 0.000 0.896 99 L HN 0.013 nan 8.230 nan 0.000 0.432 100 K N -0.553 120.022 120.400 0.291 0.000 2.062 100 K HA -0.210 4.109 4.320 -0.002 0.000 0.205 100 K C 2.186 178.866 176.600 0.133 0.000 1.051 100 K CA 1.545 58.014 56.287 0.305 0.000 0.941 100 K CB -0.219 32.346 32.500 0.107 0.000 0.719 100 K HN 0.472 nan 8.250 nan 0.000 0.440 101 E N -0.191 120.065 120.200 0.093 0.000 2.110 101 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 101 E C 1.727 178.372 176.600 0.075 0.000 0.988 101 E CA 0.963 57.401 56.400 0.064 0.000 0.804 101 E CB -0.090 29.651 29.700 0.068 0.000 0.745 101 E HN 0.445 nan 8.360 nan 0.000 0.458 102 A N 1.068 123.937 122.820 0.082 0.000 1.851 102 A HA -0.203 4.117 4.320 -0.002 0.000 0.216 102 A C 2.144 179.752 177.584 0.039 0.000 1.195 102 A CA 1.477 53.548 52.037 0.058 0.000 0.622 102 A CB -0.632 18.371 19.000 0.004 0.000 0.831 102 A HN 0.375 nan 8.150 nan 0.000 0.444 103 I N 0.209 120.789 120.570 0.017 0.000 2.252 103 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 103 I C 2.183 178.315 176.117 0.025 0.000 1.102 103 I CA 1.765 63.069 61.300 0.007 0.000 1.385 103 I CB -0.539 37.441 38.000 -0.032 0.000 1.064 103 I HN 0.486 nan 8.210 nan 0.000 0.414 104 E N -0.508 119.707 120.200 0.025 0.000 2.070 104 E HA -0.242 4.107 4.350 -0.002 0.000 0.197 104 E C 2.066 178.662 176.600 -0.006 0.000 1.004 104 E CA 2.153 58.548 56.400 -0.008 0.000 0.805 104 E CB -0.399 29.283 29.700 -0.030 0.000 0.744 104 E HN 0.489 nan 8.360 nan 0.000 0.451 105 T N 1.405 115.977 114.554 0.029 0.000 2.684 105 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 105 T C 2.005 176.706 174.700 0.002 0.000 1.036 105 T CA 1.201 63.327 62.100 0.044 0.000 1.148 105 T CB -0.247 68.704 68.868 0.139 0.000 0.863 105 T HN 0.124 nan 8.240 nan 0.000 0.436 106 I N 1.656 122.278 120.570 0.086 0.000 2.142 106 I HA -0.169 4.000 4.170 -0.002 0.000 0.240 106 I C 2.754 178.869 176.117 -0.003 0.000 1.078 106 I CA 1.214 62.576 61.300 0.103 0.000 1.343 106 I CB -0.872 37.268 38.000 0.233 0.000 1.046 106 I HN 0.169 nan 8.210 nan 0.000 0.405 107 V N -0.074 119.844 119.914 0.007 0.000 2.407 107 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 107 V C 2.636 178.694 176.094 -0.060 0.000 1.055 107 V CA 1.654 63.943 62.300 -0.019 0.000 1.049 107 V CB -1.483 30.329 31.823 -0.018 0.000 0.662 107 V HN 0.352 nan 8.190 nan 0.000 0.455 108 A N 0.677 123.449 122.820 -0.079 0.000 1.972 108 A HA 0.113 4.432 4.320 -0.002 0.000 0.219 108 A C 2.427 179.922 177.584 -0.147 0.000 1.169 108 A CA 2.209 54.188 52.037 -0.097 0.000 0.635 108 A CB -0.918 18.031 19.000 -0.086 0.000 0.810 108 A HN 0.980 nan 8.150 nan 0.000 0.446 109 A N -0.763 121.905 122.820 -0.255 0.000 2.016 109 A HA 0.062 4.381 4.320 -0.002 0.000 0.217 109 A C 2.128 179.572 177.584 -0.235 0.000 1.162 109 A CA 1.258 53.055 52.037 -0.400 0.000 0.662 109 A CB -0.510 17.858 19.000 -1.053 0.000 0.812 109 A HN 0.514 nan 8.150 nan 0.000 0.450 110 M N 0.693 120.209 119.600 -0.141 0.000 2.108 110 M HA -0.187 4.292 4.480 -0.002 0.000 0.257 110 M C 2.019 178.294 176.300 -0.041 0.000 1.071 110 M CA 2.037 57.302 55.300 -0.058 0.000 1.093 110 M CB -0.493 32.093 32.600 -0.024 0.000 1.345 110 M HN 0.556 nan 8.290 nan 0.000 0.403 111 S N -1.005 114.666 115.700 -0.048 0.000 2.671 111 S HA 0.132 4.602 4.470 -0.002 0.000 0.220 111 S C 0.937 175.518 174.600 -0.032 0.000 0.951 111 S CA -0.092 58.090 58.200 -0.031 0.000 0.932 111 S CB -0.251 62.933 63.200 -0.026 0.000 0.777 111 S HN 0.414 nan 8.310 nan 0.000 0.508 112 N N 0.627 119.298 118.700 -0.047 0.000 2.257 112 N HA 0.344 5.083 4.740 -0.002 0.000 0.200 112 N C 0.157 175.659 175.510 -0.013 0.000 1.163 112 N CA -0.006 53.023 53.050 -0.035 0.000 0.891 112 N CB 0.362 38.815 38.487 -0.056 0.000 1.067 112 N HN 0.376 nan 8.380 nan 0.000 0.497 113 L N 1.207 122.425 121.223 -0.009 0.000 2.476 113 L HA 0.269 4.608 4.340 -0.002 0.000 0.255 113 L C 0.379 177.267 176.870 0.030 0.000 1.218 113 L CA -0.552 54.307 54.840 0.031 0.000 0.819 113 L CB 0.725 42.817 42.059 0.055 0.000 1.119 113 L HN -0.152 nan 8.230 nan 0.000 0.485 114 V N -0.847 119.091 119.914 0.041 0.000 2.419 114 V HA 0.476 4.596 4.120 -0.002 0.000 0.287 114 V C -2.012 174.103 176.094 0.035 0.000 1.017 114 V CA -1.348 60.972 62.300 0.032 0.000 0.844 114 V CB 0.580 32.420 31.823 0.029 0.000 1.011 114 V HN 0.657 nan 8.190 nan 0.000 0.429 115 P HA 0.477 nan 4.420 nan 0.000 0.274 115 P C -2.689 174.627 177.300 0.027 0.000 1.246 115 P CA -1.155 61.960 63.100 0.025 0.000 0.795 115 P CB 0.680 32.394 31.700 0.022 0.000 1.006 116 P HA 0.132 nan 4.420 nan 0.000 0.276 116 P C -0.769 176.542 177.300 0.019 0.000 1.261 116 P CA -0.245 62.864 63.100 0.015 0.000 0.800 116 P CB 0.746 32.450 31.700 0.007 0.000 1.066 117 V N 1.582 121.507 119.914 0.018 0.000 2.448 117 V HA 0.296 4.416 4.120 -0.002 0.000 0.295 117 V C 0.318 176.422 176.094 0.016 0.000 1.025 117 V CA -0.499 61.816 62.300 0.024 0.000 0.859 117 V CB 1.418 33.265 31.823 0.039 0.000 0.988 117 V HN 0.499 nan 8.190 nan 0.000 0.431 118 E N 3.291 123.500 120.200 0.016 0.000 2.222 118 E HA 0.569 4.918 4.350 -0.002 0.000 0.267 118 E C -0.489 176.119 176.600 0.014 0.000 0.963 118 E CA -0.936 55.471 56.400 0.012 0.000 0.837 118 E CB 2.034 31.741 29.700 0.011 0.000 1.183 118 E HN 0.476 nan 8.360 nan 0.000 0.403 119 L N 1.233 122.463 121.223 0.012 0.000 2.485 119 L HA 0.028 4.367 4.340 -0.002 0.000 0.275 119 L C 1.487 178.363 176.870 0.011 0.000 1.207 119 L CA 0.012 54.859 54.840 0.012 0.000 0.855 119 L CB 0.259 42.326 42.059 0.013 0.000 1.114 119 L HN 0.685 nan 8.230 nan 0.000 0.485 120 A N 2.562 125.386 122.820 0.006 0.000 2.015 120 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 120 A C 0.942 178.530 177.584 0.007 0.000 1.163 120 A CA 1.095 53.134 52.037 0.003 0.000 0.646 120 A CB -0.298 18.699 19.000 -0.006 0.000 0.806 120 A HN 0.752 nan 8.150 nan 0.000 0.448 121 N N -1.077 117.630 118.700 0.012 0.000 2.531 121 N HA 0.340 5.079 4.740 -0.002 0.000 0.268 121 N C -2.601 172.929 175.510 0.033 0.000 1.023 121 N CA -2.122 50.941 53.050 0.022 0.000 0.896 121 N CB 1.622 40.124 38.487 0.025 0.000 1.233 121 N HN -0.206 nan 8.380 nan 0.000 0.512 122 P HA -0.132 nan 4.420 nan 0.000 0.217 122 P C 0.669 178.006 177.300 0.062 0.000 1.148 122 P CA 1.076 64.198 63.100 0.037 0.000 0.834 122 P CB 0.501 32.217 31.700 0.027 0.000 0.783 123 E N -1.145 119.099 120.200 0.073 0.000 2.472 123 E HA -0.092 4.257 4.350 -0.002 0.000 0.200 123 E C 1.405 178.147 176.600 0.237 0.000 1.046 123 E CA 0.512 56.982 56.400 0.117 0.000 0.871 123 E CB -0.851 28.900 29.700 0.085 0.000 0.806 123 E HN 0.111 nan 8.360 nan 0.000 0.533 124 N N -0.034 118.755 118.700 0.148 0.000 2.467 124 N HA -0.097 4.642 4.740 -0.002 0.000 0.184 124 N C 1.266 176.790 175.510 0.023 0.000 1.106 124 N CA 0.256 53.351 53.050 0.075 0.000 0.892 124 N CB 0.143 38.631 38.487 0.001 0.000 0.969 124 N HN 0.178 nan 8.380 nan 0.000 0.454 125 Q N 0.777 120.647 119.800 0.117 0.000 2.197 125 Q HA -0.148 4.192 4.340 -0.002 0.000 0.207 125 Q C 1.662 177.715 176.000 0.090 0.000 0.984 125 Q CA 1.459 57.310 55.803 0.079 0.000 0.869 125 Q CB -0.516 28.273 28.738 0.085 0.000 0.906 125 Q HN 0.491 nan 8.270 nan 0.000 0.426 126 F N -0.861 119.052 119.950 -0.061 0.000 2.293 126 F HA 0.066 4.592 4.527 -0.001 0.000 0.300 126 F C 1.596 177.301 175.800 -0.158 0.000 1.086 126 F CA 0.986 58.940 58.000 -0.076 0.000 1.375 126 F CB -0.577 38.387 39.000 -0.059 0.000 1.045 126 F HN -0.030 nan 8.300 nan 0.000 0.516 127 R N 0.905 120.866 120.500 -0.898 0.000 2.090 127 R HA -0.013 4.326 4.340 -0.002 0.000 0.228 127 R C 2.285 178.367 176.300 -0.365 0.000 1.110 127 R CA 1.300 56.826 56.100 -0.956 0.000 0.973 127 R CB -0.792 28.970 30.300 -0.895 0.000 0.869 127 R HN 0.311 nan 8.270 nan 0.000 0.440 128 V N 1.991 121.778 119.914 -0.213 0.000 2.287 128 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 128 V C 1.645 177.700 176.094 -0.065 0.000 1.053 128 V CA 1.990 64.231 62.300 -0.098 0.000 1.027 128 V CB -0.473 31.316 31.823 -0.056 0.000 0.646 128 V HN 0.264 nan 8.190 nan 0.000 0.447 129 D N -1.039 119.335 120.400 -0.043 0.000 2.123 129 D HA -0.228 4.411 4.640 -0.002 0.000 0.196 129 D C 1.925 178.237 176.300 0.020 0.000 0.992 129 D CA 1.827 55.829 54.000 0.003 0.000 0.833 129 D CB -0.323 40.508 40.800 0.052 0.000 0.954 129 D HN 0.604 nan 8.370 nan 0.000 0.455 130 Y N 1.476 121.711 120.300 -0.109 0.000 2.114 130 Y HA -0.194 4.355 4.550 -0.002 0.000 0.284 130 Y C 2.233 178.115 175.900 -0.030 0.000 1.143 130 Y CA 1.237 59.310 58.100 -0.044 0.000 1.135 130 Y CB -0.241 38.196 38.460 -0.038 0.000 0.980 130 Y HN -0.156 nan 8.280 nan 0.000 0.499 131 I N 0.443 121.013 120.570 -0.000 0.000 2.163 131 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 131 I C 2.431 178.443 176.117 -0.175 0.000 1.085 131 I CA 1.611 62.864 61.300 -0.079 0.000 1.347 131 I CB -1.459 36.534 38.000 -0.011 0.000 1.044 131 I HN 0.375 nan 8.210 nan 0.000 0.408 132 L N 0.606 121.754 121.223 -0.125 0.000 2.141 132 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 132 L C 2.776 179.558 176.870 -0.147 0.000 1.094 132 L CA 1.413 56.183 54.840 -0.117 0.000 0.763 132 L CB -0.564 41.450 42.059 -0.075 0.000 0.908 132 L HN 0.349 nan 8.230 nan 0.000 0.437 133 S N 0.208 115.801 115.700 -0.178 0.000 2.345 133 S HA -0.137 4.332 4.470 -0.002 0.000 0.220 133 S C 1.689 176.148 174.600 -0.236 0.000 1.031 133 S CA 1.054 59.148 58.200 -0.176 0.000 0.996 133 S CB -0.978 62.135 63.200 -0.146 0.000 0.882 133 S HN 0.293 nan 8.310 nan 0.000 0.445 134 V N -0.533 119.144 119.914 -0.395 0.000 3.602 134 V HA 0.308 4.427 4.120 -0.002 0.000 0.289 134 V C 1.553 177.386 176.094 -0.435 0.000 1.265 134 V CA 0.520 62.564 62.300 -0.427 0.000 1.202 134 V CB -1.449 29.995 31.823 -0.631 0.000 1.012 134 V HN 0.390 nan 8.190 nan 0.000 0.431 135 M N 3.237 122.660 119.600 -0.295 0.000 4.105 135 M HA -0.088 4.391 4.480 -0.002 0.000 0.314 135 M C 1.222 177.392 176.300 -0.217 0.000 1.079 135 M CA 2.196 57.354 55.300 -0.235 0.000 1.058 135 M CB -0.559 31.951 32.600 -0.150 0.000 1.101 135 M HN 0.704 nan 8.290 nan 0.000 0.698 136 N N 1.212 119.828 118.700 -0.140 0.000 2.719 136 N HA 0.382 5.121 4.740 -0.002 0.000 0.243 136 N C -0.930 174.528 175.510 -0.087 0.000 1.104 136 N CA -0.366 52.620 53.050 -0.106 0.000 0.981 136 N CB -0.013 38.434 38.487 -0.067 0.000 1.290 136 N HN 0.360 nan 8.380 nan 0.000 0.513 137 V N -0.851 119.004 119.914 -0.098 0.000 3.166 137 V HA 0.660 4.779 4.120 -0.002 0.000 0.317 137 V C -2.197 173.885 176.094 -0.021 0.000 1.136 137 V CA -1.773 60.496 62.300 -0.052 0.000 1.035 137 V CB 0.394 32.192 31.823 -0.040 0.000 1.110 137 V HN 0.202 nan 8.190 nan 0.000 0.450 138 P HA 0.197 nan 4.420 nan 0.000 0.285 138 P C -0.846 176.476 177.300 0.036 0.000 1.282 138 P CA -0.357 62.751 63.100 0.013 0.000 0.778 138 P CB -0.011 31.695 31.700 0.009 0.000 1.222 139 D N 0.421 120.845 120.400 0.039 0.000 2.999 139 D HA -0.108 4.531 4.640 -0.002 0.000 0.276 139 D C -0.042 176.298 176.300 0.066 0.000 1.481 139 D CA 0.570 54.608 54.000 0.063 0.000 1.095 139 D CB -1.054 39.773 40.800 0.046 0.000 1.165 139 D HN 0.165 nan 8.370 nan 0.000 0.599 140 F N 1.980 121.863 119.950 -0.112 0.000 2.578 140 F HA -0.032 4.494 4.527 -0.002 0.000 0.376 140 F C 1.237 176.932 175.800 -0.176 0.000 1.085 140 F CA -0.259 57.581 58.000 -0.267 0.000 1.260 140 F CB 0.786 39.440 39.000 -0.578 0.000 1.095 140 F HN 0.085 nan 8.300 nan 0.000 0.573 141 D N 5.401 125.277 120.400 -0.873 0.000 2.355 141 D HA -0.037 4.602 4.640 -0.002 0.000 0.218 141 D C 0.277 176.315 176.300 -0.438 0.000 1.004 141 D CA 0.885 54.580 54.000 -0.508 0.000 0.880 141 D CB -0.385 40.193 40.800 -0.371 0.000 0.911 141 D HN 0.522 nan 8.370 nan 0.000 0.528 142 F N -0.186 119.124 119.950 -1.066 0.000 2.773 142 F HA -0.212 4.314 4.527 -0.002 0.000 0.251 142 F C -1.690 173.976 175.800 -0.223 0.000 1.020 142 F CA -0.516 57.161 58.000 -0.539 0.000 0.924 142 F CB -1.657 37.233 39.000 -0.183 0.000 0.919 142 F HN 0.068 nan 8.300 nan 0.000 0.846 143 P HA 0.071 nan 4.420 nan 0.000 0.272 143 P C -2.024 175.376 177.300 0.168 0.000 1.240 143 P CA -1.100 62.013 63.100 0.023 0.000 0.791 143 P CB 0.731 32.420 31.700 -0.020 0.000 0.978 144 P HA -0.179 nan 4.420 nan 0.000 0.216 144 P C 1.500 178.858 177.300 0.096 0.000 1.150 144 P CA 1.597 64.836 63.100 0.232 0.000 0.837 144 P CB -0.254 31.511 31.700 0.107 0.000 0.786 145 E N -1.178 118.987 120.200 -0.058 0.000 2.265 145 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 145 E C 1.753 178.097 176.600 -0.427 0.000 0.996 145 E CA 0.798 56.993 56.400 -0.342 0.000 0.832 145 E CB -1.153 28.304 29.700 -0.404 0.000 0.756 145 E HN 0.252 nan 8.360 nan 0.000 0.491 146 F N 1.333 121.152 119.950 -0.218 0.000 2.128 146 F HA -0.104 4.422 4.527 -0.002 0.000 0.295 146 F C 1.684 177.402 175.800 -0.136 0.000 1.100 146 F CA 1.116 59.059 58.000 -0.094 0.000 1.260 146 F CB -0.256 38.716 39.000 -0.047 0.000 1.009 146 F HN -0.152 nan 8.300 nan 0.000 0.476 147 Y N 0.817 121.117 120.300 0.000 0.000 2.242 147 Y HA -0.127 4.422 4.550 -0.002 0.000 0.291 147 Y C 2.363 178.155 175.900 -0.179 0.000 1.137 147 Y CA 1.716 59.754 58.100 -0.103 0.000 1.181 147 Y CB -0.858 37.628 38.460 0.044 0.000 0.989 147 Y HN 0.183 nan 8.280 nan 0.000 0.527 148 E N -1.368 118.798 120.200 -0.057 0.000 2.112 148 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 148 E C 1.801 178.348 176.600 -0.089 0.000 0.979 148 E CA 0.805 57.154 56.400 -0.084 0.000 0.814 148 E CB -0.104 29.535 29.700 -0.102 0.000 0.762 148 E HN 0.484 nan 8.360 nan 0.000 0.460 149 H N 0.271 119.208 119.070 -0.221 0.000 2.389 149 H HA 0.025 4.580 4.556 -0.002 0.000 0.299 149 H C 2.006 177.192 175.328 -0.236 0.000 1.081 149 H CA 1.284 57.172 56.048 -0.267 0.000 1.345 149 H CB -0.366 29.211 29.762 -0.307 0.000 1.393 149 H HN 0.208 nan 8.280 nan 0.000 0.520 150 A N 0.856 123.552 122.820 -0.206 0.000 1.898 150 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 150 A C 2.406 179.957 177.584 -0.054 0.000 1.181 150 A CA 1.568 53.465 52.037 -0.233 0.000 0.620 150 A CB -0.286 18.420 19.000 -0.489 0.000 0.819 150 A HN 0.331 nan 8.150 nan 0.000 0.442 151 K N -0.354 120.030 120.400 -0.025 0.000 2.001 151 K HA -0.059 4.260 4.320 -0.002 0.000 0.208 151 K C 2.205 178.861 176.600 0.094 0.000 1.048 151 K CA 1.162 57.489 56.287 0.066 0.000 0.932 151 K CB -0.330 32.197 32.500 0.045 0.000 0.715 151 K HN 0.344 nan 8.250 nan 0.000 0.437 152 A N 1.221 124.067 122.820 0.043 0.000 1.940 152 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 152 A C 2.108 179.711 177.584 0.031 0.000 1.176 152 A CA 1.314 53.371 52.037 0.033 0.000 0.631 152 A CB -0.581 18.432 19.000 0.021 0.000 0.814 152 A HN 0.318 nan 8.150 nan 0.000 0.446 153 L N -2.027 119.215 121.223 0.032 0.000 2.056 153 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 153 L C 2.564 179.513 176.870 0.131 0.000 1.078 153 L CA 1.377 56.244 54.840 0.045 0.000 0.749 153 L CB -0.465 41.606 42.059 0.020 0.000 0.901 153 L HN 0.774 nan 8.230 nan 0.000 0.433 154 W N 1.473 122.739 121.300 -0.058 0.000 2.364 154 W HA -0.206 4.453 4.660 -0.002 0.000 0.281 154 W C 1.751 178.245 176.519 -0.042 0.000 1.219 154 W CA 1.347 58.657 57.345 -0.057 0.000 1.220 154 W CB 0.180 29.596 29.460 -0.073 0.000 1.127 154 W HN 0.276 nan 8.180 nan 0.000 0.556 155 E N -0.100 120.068 120.200 -0.052 0.000 2.371 155 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 155 E C 0.124 176.646 176.600 -0.129 0.000 1.012 155 E CA 0.131 56.438 56.400 -0.154 0.000 0.860 155 E CB -0.187 29.477 29.700 -0.059 0.000 0.811 155 E HN 0.091 nan 8.360 nan 0.000 0.502 156 D N 1.209 121.566 120.400 -0.072 0.000 2.417 156 D HA -0.057 4.583 4.640 -0.002 0.000 0.250 156 D C 0.992 177.247 176.300 -0.074 0.000 1.166 156 D CA 0.122 54.092 54.000 -0.050 0.000 0.881 156 D CB 0.754 41.546 40.800 -0.014 0.000 1.164 156 D HN -0.126 nan 8.370 nan 0.000 0.467 157 E N 2.657 122.820 120.200 -0.061 0.000 2.265 157 E HA -0.112 4.237 4.350 -0.002 0.000 0.196 157 E C 1.831 178.414 176.600 -0.027 0.000 0.996 157 E CA 0.861 57.226 56.400 -0.058 0.000 0.832 157 E CB -0.048 29.628 29.700 -0.040 0.000 0.756 157 E HN 0.712 nan 8.360 nan 0.000 0.491 158 G N 0.597 109.392 108.800 -0.008 0.000 2.426 158 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.214 158 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.214 158 G C 1.805 176.729 174.900 0.041 0.000 1.156 158 G CA 0.282 45.391 45.100 0.016 0.000 0.802 158 G HN 0.153 nan 8.290 nan 0.000 0.534 159 V N 1.093 121.032 119.914 0.041 0.000 2.407 159 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 159 V C 2.958 179.138 176.094 0.143 0.000 1.055 159 V CA 1.565 63.926 62.300 0.100 0.000 1.049 159 V CB -0.406 31.488 31.823 0.118 0.000 0.662 159 V HN 0.246 nan 8.190 nan 0.000 0.455 160 R N 0.342 120.857 120.500 0.024 0.000 2.066 160 R HA -0.052 4.287 4.340 -0.002 0.000 0.232 160 R C 2.449 178.828 176.300 0.131 0.000 1.131 160 R CA 1.531 57.632 56.100 0.002 0.000 0.955 160 R CB -0.963 29.230 30.300 -0.179 0.000 0.851 160 R HN 0.524 nan 8.270 nan 0.000 0.432 161 A N 0.502 123.367 122.820 0.076 0.000 1.978 161 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 161 A C 2.516 180.173 177.584 0.121 0.000 1.170 161 A CA 1.586 53.671 52.037 0.079 0.000 0.636 161 A CB -0.889 18.140 19.000 0.048 0.000 0.810 161 A HN 0.488 nan 8.150 nan 0.000 0.448 162 C N -2.022 117.376 119.300 0.163 0.000 2.457 162 C HA -0.031 4.428 4.460 -0.002 0.000 0.278 162 C C 2.406 177.602 174.990 0.343 0.000 1.309 162 C CA 1.010 60.161 59.018 0.221 0.000 1.735 162 C CB -1.353 26.492 27.740 0.175 0.000 1.992 162 C HN 0.724 nan 8.230 nan 0.000 0.493 163 Y N 2.091 122.534 120.300 0.238 0.000 2.165 163 Y HA -0.115 4.434 4.550 -0.002 0.000 0.286 163 Y C 2.309 178.297 175.900 0.147 0.000 1.155 163 Y CA 2.122 60.378 58.100 0.260 0.000 1.164 163 Y CB -0.498 38.167 38.460 0.343 0.000 0.978 163 Y HN 0.349 nan 8.280 nan 0.000 0.513 164 E N 0.449 120.622 120.200 -0.046 0.000 2.204 164 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 164 E C 1.506 178.030 176.600 -0.126 0.000 0.990 164 E CA 1.052 57.362 56.400 -0.150 0.000 0.821 164 E CB -0.221 29.466 29.700 -0.021 0.000 0.750 164 E HN 0.573 nan 8.360 nan 0.000 0.477 165 R N 0.907 121.392 120.500 -0.026 0.000 2.480 165 R HA 0.090 4.429 4.340 -0.002 0.000 0.277 165 R C 1.792 178.025 176.300 -0.111 0.000 1.008 165 R CA 0.228 56.329 56.100 0.001 0.000 1.090 165 R CB 0.087 30.453 30.300 0.110 0.000 1.234 165 R HN 0.038 nan 8.270 nan 0.000 0.549 166 S N 0.961 116.452 115.700 -0.348 0.000 2.547 166 S HA -0.140 4.329 4.470 -0.002 0.000 0.235 166 S C 1.578 175.723 174.600 -0.758 0.000 0.980 166 S CA 0.942 58.604 58.200 -0.898 0.000 0.941 166 S CB -0.235 62.606 63.200 -0.598 0.000 0.763 166 S HN 0.439 nan 8.310 nan 0.000 0.532 167 N N 1.681 120.140 118.700 -0.401 0.000 2.457 167 N HA -0.089 4.650 4.740 -0.002 0.000 0.180 167 N C 0.986 176.394 175.510 -0.170 0.000 1.050 167 N CA 0.772 53.659 53.050 -0.270 0.000 0.906 167 N CB -0.461 37.900 38.487 -0.211 0.000 0.968 167 N HN 0.626 nan 8.380 nan 0.000 0.445 168 E N -0.462 119.659 120.200 -0.132 0.000 2.502 168 E HA -0.001 4.348 4.350 -0.002 0.000 0.194 168 E C -0.349 176.344 176.600 0.156 0.000 1.062 168 E CA 0.261 56.692 56.400 0.051 0.000 0.867 168 E CB -0.070 29.716 29.700 0.145 0.000 0.888 168 E HN 0.640 nan 8.360 nan 0.000 0.510 169 Y N -2.827 117.484 120.300 0.017 0.000 2.728 169 Y HA 0.414 4.964 4.550 -0.001 0.000 0.330 169 Y C -0.700 175.212 175.900 0.020 0.000 1.234 169 Y CA -1.531 56.582 58.100 0.022 0.000 1.070 169 Y CB 0.615 39.092 38.460 0.028 0.000 1.300 169 Y HN -0.383 nan 8.280 nan 0.000 0.467 170 Q N 2.174 122.101 119.800 0.213 0.000 2.681 170 Q HA 0.305 4.644 4.340 -0.002 0.000 0.222 170 Q C -1.344 174.739 176.000 0.139 0.000 1.258 170 Q CA -0.179 55.689 55.803 0.109 0.000 1.014 170 Q CB 0.862 29.661 28.738 0.101 0.000 1.384 170 Q HN 0.661 nan 8.270 nan 0.000 0.570 171 L N 2.492 123.746 121.223 0.051 0.000 2.334 171 L HA 0.496 4.835 4.340 -0.002 0.000 0.275 171 L C -0.028 176.879 176.870 0.061 0.000 1.036 171 L CA -0.765 54.135 54.840 0.099 0.000 0.807 171 L CB 0.980 43.082 42.059 0.073 0.000 1.231 171 L HN 0.447 nan 8.230 nan 0.000 0.438 172 I N -0.578 120.047 120.570 0.091 0.000 2.823 172 I HA 0.298 4.467 4.170 -0.002 0.000 0.290 172 I C 0.154 176.310 176.117 0.065 0.000 1.091 172 I CA -0.368 60.976 61.300 0.072 0.000 1.365 172 I CB 0.574 38.628 38.000 0.090 0.000 1.427 172 I HN 0.566 nan 8.210 nan 0.000 0.583 173 D N 2.072 122.494 120.400 0.036 0.000 2.144 173 D HA -0.119 4.520 4.640 -0.002 0.000 0.200 173 D C 1.950 178.254 176.300 0.007 0.000 0.978 173 D CA 1.730 55.737 54.000 0.013 0.000 0.833 173 D CB -0.148 40.639 40.800 -0.022 0.000 0.961 173 D HN 0.834 nan 8.370 nan 0.000 0.470 174 C N -0.082 119.214 119.300 -0.006 0.000 2.491 174 C HA 0.485 4.944 4.460 -0.002 0.000 0.277 174 C C 2.557 177.542 174.990 -0.008 0.000 1.455 174 C CA -0.450 58.514 59.018 -0.089 0.000 1.758 174 C CB -1.171 26.470 27.740 -0.165 0.000 1.745 174 C HN 0.193 nan 8.230 nan 0.000 0.558 175 A N 1.695 124.550 122.820 0.058 0.000 1.873 175 A HA -0.376 3.943 4.320 -0.002 0.000 0.219 175 A C 2.357 179.833 177.584 -0.180 0.000 1.269 175 A CA 2.682 54.724 52.037 0.008 0.000 0.671 175 A CB -1.247 17.806 19.000 0.088 0.000 0.842 175 A HN 0.722 nan 8.150 nan 0.000 0.460 176 Q N -2.279 117.427 119.800 -0.158 0.000 2.061 176 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 176 Q C 1.987 177.892 176.000 -0.158 0.000 0.984 176 Q CA 2.262 57.915 55.803 -0.251 0.000 0.846 176 Q CB -0.430 28.320 28.738 0.021 0.000 0.902 176 Q HN 0.740 nan 8.270 nan 0.000 0.421 177 Y N 0.119 120.309 120.300 -0.184 0.000 2.069 177 Y HA -0.310 4.239 4.550 -0.002 0.000 0.278 177 Y C 1.614 177.393 175.900 -0.201 0.000 1.175 177 Y CA 2.229 60.185 58.100 -0.240 0.000 1.134 177 Y CB -0.496 37.707 38.460 -0.428 0.000 0.965 177 Y HN 0.214 nan 8.280 nan 0.000 0.498 178 F N -0.642 119.209 119.950 -0.166 0.000 2.293 178 F HA -0.072 4.454 4.527 -0.001 0.000 0.297 178 F C 2.175 177.788 175.800 -0.312 0.000 1.089 178 F CA 0.820 58.688 58.000 -0.222 0.000 1.377 178 F CB -0.907 38.064 39.000 -0.048 0.000 1.051 178 F HN 0.060 nan 8.300 nan 0.000 0.511 179 L N -0.501 120.550 121.223 -0.287 0.000 2.201 179 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 179 L C 1.638 178.248 176.870 -0.433 0.000 1.105 179 L CA 0.933 55.397 54.840 -0.627 0.000 0.775 179 L CB -0.468 40.655 42.059 -1.559 0.000 0.913 179 L HN 0.001 nan 8.230 nan 0.000 0.440 180 D N 0.696 120.962 120.400 -0.224 0.000 2.347 180 D HA -0.076 4.563 4.640 -0.002 0.000 0.215 180 D C 0.955 177.211 176.300 -0.073 0.000 0.976 180 D CA 0.853 54.842 54.000 -0.019 0.000 0.884 180 D CB 0.192 40.991 40.800 -0.001 0.000 0.915 180 D HN 0.492 nan 8.370 nan 0.000 0.526 181 K N -0.031 120.288 120.400 -0.135 0.000 3.123 181 K HA 0.305 4.624 4.320 -0.002 0.000 0.209 181 K C 0.904 177.426 176.600 -0.129 0.000 1.132 181 K CA -0.143 56.070 56.287 -0.123 0.000 0.992 181 K CB 0.168 32.576 32.500 -0.154 0.000 0.773 181 K HN -0.086 nan 8.250 nan 0.000 0.458 182 I N 1.028 121.540 120.570 -0.098 0.000 2.286 182 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 182 I C 1.268 177.298 176.117 -0.146 0.000 1.115 182 I CA 1.229 62.482 61.300 -0.079 0.000 1.392 182 I CB -0.091 37.905 38.000 -0.007 0.000 1.065 182 I HN 0.286 nan 8.210 nan 0.000 0.418 183 D N 0.356 120.687 120.400 -0.114 0.000 2.178 183 D HA -0.105 4.535 4.640 -0.002 0.000 0.202 183 D C 2.342 178.540 176.300 -0.171 0.000 0.974 183 D CA 1.039 54.963 54.000 -0.126 0.000 0.841 183 D CB -0.072 40.688 40.800 -0.067 0.000 0.953 183 D HN 0.170 nan 8.370 nan 0.000 0.478 184 V N 0.932 120.738 119.914 -0.180 0.000 2.346 184 V HA -0.128 3.991 4.120 -0.002 0.000 0.244 184 V C 2.500 178.316 176.094 -0.464 0.000 1.037 184 V CA 0.792 62.982 62.300 -0.183 0.000 1.029 184 V CB -0.231 31.544 31.823 -0.080 0.000 0.663 184 V HN 0.151 nan 8.190 nan 0.000 0.454 185 I N 1.118 121.274 120.570 -0.690 0.000 2.264 185 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 185 I C 2.580 178.214 176.117 -0.805 0.000 1.111 185 I CA 2.066 62.673 61.300 -1.155 0.000 1.382 185 I CB -0.492 37.093 38.000 -0.691 0.000 1.060 185 I HN 0.443 nan 8.210 nan 0.000 0.418 186 K N 0.507 120.499 120.400 -0.681 0.000 2.288 186 K HA -0.083 4.236 4.320 -0.002 0.000 0.201 186 K C 0.793 177.110 176.600 -0.472 0.000 1.048 186 K CA 0.483 56.233 56.287 -0.895 0.000 0.956 186 K CB -0.144 31.672 32.500 -1.141 0.000 0.746 186 K HN 0.188 nan 8.250 nan 0.000 0.461 187 Q N 1.956 121.585 119.800 -0.286 0.000 2.386 187 Q HA -0.063 4.276 4.340 -0.002 0.000 0.282 187 Q C 0.465 176.433 176.000 -0.053 0.000 1.050 187 Q CA 0.530 56.259 55.803 -0.122 0.000 0.918 187 Q CB 0.692 29.402 28.738 -0.047 0.000 1.266 187 Q HN 0.297 nan 8.270 nan 0.000 0.423 188 D N 1.390 121.772 120.400 -0.030 0.000 2.084 188 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 188 D C 0.820 177.133 176.300 0.022 0.000 0.990 188 D CA 1.448 55.445 54.000 -0.004 0.000 0.826 188 D CB -0.001 40.795 40.800 -0.007 0.000 0.971 188 D HN 0.641 nan 8.370 nan 0.000 0.453 189 D N -0.051 120.362 120.400 0.022 0.000 2.344 189 D HA -0.147 4.492 4.640 -0.002 0.000 0.242 189 D C 0.318 176.646 176.300 0.046 0.000 1.159 189 D CA -0.433 53.578 54.000 0.019 0.000 0.859 189 D CB -1.096 39.707 40.800 0.005 0.000 0.925 189 D HN 0.188 nan 8.370 nan 0.000 0.510 190 Y N 1.248 121.510 120.300 -0.063 0.000 2.544 190 Y HA 0.281 4.830 4.550 -0.002 0.000 0.330 190 Y C -0.802 175.067 175.900 -0.052 0.000 1.136 190 Y CA -0.480 57.581 58.100 -0.064 0.000 1.417 190 Y CB 0.771 39.178 38.460 -0.089 0.000 1.229 190 Y HN -0.175 nan 8.280 nan 0.000 0.532 191 V N 9.191 128.771 119.914 -0.558 0.000 2.443 191 V HA 0.319 4.438 4.120 -0.002 0.000 0.293 191 V C -2.180 173.469 176.094 -0.742 0.000 1.021 191 V CA -2.021 59.938 62.300 -0.569 0.000 0.848 191 V CB 1.374 33.047 31.823 -0.250 0.000 0.998 191 V HN 0.752 nan 8.190 nan 0.000 0.424 192 P HA 0.128 nan 4.420 nan 0.000 0.264 192 P C 0.166 177.365 177.300 -0.168 0.000 1.183 192 P CA 0.368 63.211 63.100 -0.428 0.000 0.763 192 P CB 0.466 32.024 31.700 -0.237 0.000 0.807 193 S N 1.318 117.000 115.700 -0.028 0.000 2.686 193 S HA 0.192 4.662 4.470 -0.002 0.000 0.270 193 S C 0.886 175.487 174.600 0.001 0.000 1.194 193 S CA -0.345 57.853 58.200 -0.003 0.000 0.990 193 S CB 0.558 63.787 63.200 0.049 0.000 1.029 193 S HN 0.294 nan 8.310 nan 0.000 0.560 194 D N 0.125 120.516 120.400 -0.016 0.000 2.117 194 D HA -0.078 4.561 4.640 -0.002 0.000 0.197 194 D C 1.956 178.237 176.300 -0.031 0.000 0.987 194 D CA 1.425 55.404 54.000 -0.035 0.000 0.829 194 D CB -0.376 40.392 40.800 -0.053 0.000 0.961 194 D HN 0.662 nan 8.370 nan 0.000 0.460 195 Q N 0.745 120.539 119.800 -0.010 0.000 2.079 195 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 195 Q C 1.324 177.306 176.000 -0.031 0.000 0.974 195 Q CA 1.467 57.243 55.803 -0.044 0.000 0.840 195 Q CB -0.192 28.539 28.738 -0.011 0.000 0.898 195 Q HN 0.106 nan 8.270 nan 0.000 0.430 196 D N -0.071 120.420 120.400 0.151 0.000 2.116 196 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 196 D C 1.814 178.259 176.300 0.241 0.000 0.998 196 D CA 1.361 55.569 54.000 0.347 0.000 0.836 196 D CB -0.231 40.824 40.800 0.425 0.000 0.951 196 D HN 0.325 nan 8.370 nan 0.000 0.449 197 L N 0.119 121.406 121.223 0.107 0.000 2.201 197 L HA -0.105 4.234 4.340 -0.002 0.000 0.212 197 L C 2.537 179.408 176.870 0.000 0.000 1.105 197 L CA 0.377 55.247 54.840 0.051 0.000 0.775 197 L CB -0.251 41.804 42.059 -0.007 0.000 0.913 197 L HN 0.054 nan 8.230 nan 0.000 0.440 198 L N -0.734 120.456 121.223 -0.054 0.000 2.056 198 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 198 L C 2.868 179.655 176.870 -0.138 0.000 1.078 198 L CA 0.916 55.690 54.840 -0.111 0.000 0.749 198 L CB -0.348 41.620 42.059 -0.152 0.000 0.901 198 L HN 0.238 nan 8.230 nan 0.000 0.433 199 R N -0.424 119.954 120.500 -0.203 0.000 2.119 199 R HA -0.023 4.316 4.340 -0.002 0.000 0.222 199 R C 1.009 177.287 176.300 -0.036 0.000 1.088 199 R CA 0.229 56.143 56.100 -0.310 0.000 0.984 199 R CB -1.099 28.705 30.300 -0.827 0.000 0.884 199 R HN 0.335 nan 8.270 nan 0.000 0.447 200 C N 3.533 122.957 119.300 0.207 0.000 2.538 200 C HA 0.041 4.500 4.460 -0.002 0.000 0.408 200 C C 0.933 176.007 174.990 0.139 0.000 1.421 200 C CA -0.386 58.822 59.018 0.317 0.000 1.642 200 C CB -0.525 27.347 27.740 0.221 0.000 2.553 200 C HN 0.246 nan 8.230 nan 0.000 0.604 201 R N 4.859 125.449 120.500 0.150 0.000 2.295 201 R HA 0.646 4.985 4.340 -0.002 0.000 0.324 201 R C -1.674 174.654 176.300 0.048 0.000 0.968 201 R CA -0.289 55.856 56.100 0.075 0.000 0.837 201 R CB 1.322 31.671 30.300 0.081 0.000 1.133 201 R HN 0.682 nan 8.270 nan 0.000 0.450 202 V N 6.622 126.544 119.914 0.014 0.000 2.524 202 V HA 0.260 4.379 4.120 -0.002 0.000 0.297 202 V C 0.264 176.355 176.094 -0.004 0.000 1.035 202 V CA -0.889 61.411 62.300 0.001 0.000 0.867 202 V CB 1.807 33.614 31.823 -0.026 0.000 1.004 202 V HN 0.739 nan 8.190 nan 0.000 0.426 203 L N 4.261 125.495 121.223 0.019 0.000 2.525 203 L HA 0.246 4.585 4.340 -0.002 0.000 0.278 203 L C 0.421 177.316 176.870 0.040 0.000 1.218 203 L CA 0.748 55.609 54.840 0.035 0.000 0.878 203 L CB 0.955 43.042 42.059 0.048 0.000 1.127 203 L HN 0.723 nan 8.230 nan 0.000 0.492 204 T N 3.608 118.201 114.554 0.065 0.000 2.738 204 T HA 0.276 4.626 4.350 -0.002 0.000 0.298 204 T C -0.301 174.518 174.700 0.199 0.000 0.962 204 T CA -0.349 61.819 62.100 0.114 0.000 0.972 204 T CB 0.653 69.585 68.868 0.107 0.000 0.928 204 T HN 0.620 nan 8.240 nan 0.000 0.474 205 S N 2.930 118.774 115.700 0.241 0.000 2.498 205 S HA 0.802 5.271 4.470 -0.002 0.000 0.324 205 S C 0.561 175.325 174.600 0.274 0.000 1.071 205 S CA -0.566 57.761 58.200 0.213 0.000 1.113 205 S CB 1.055 64.341 63.200 0.143 0.000 0.976 205 S HN 1.205 nan 8.310 nan 0.000 0.462 206 G N 2.271 111.195 108.800 0.206 0.000 2.371 206 G HA2 0.022 3.982 3.960 -0.002 0.000 0.663 206 G HA3 0.022 3.982 3.960 -0.002 0.000 0.663 206 G C -1.468 173.447 174.900 0.024 0.000 1.311 206 G CA -1.134 43.986 45.100 0.034 0.000 0.985 206 G HN 0.641 nan 8.290 nan 0.000 0.566 207 I N 0.088 120.529 120.570 -0.214 0.000 2.355 207 I HA 0.550 4.719 4.170 -0.002 0.000 0.288 207 I C -0.838 175.139 176.117 -0.234 0.000 0.999 207 I CA -0.523 60.751 61.300 -0.043 0.000 1.163 207 I CB 1.305 39.320 38.000 0.026 0.000 1.316 207 I HN 0.276 nan 8.210 nan 0.000 0.454 208 F N 4.427 124.471 119.950 0.156 0.000 2.449 208 F HA 0.400 4.926 4.527 -0.001 0.000 0.342 208 F C 0.435 176.271 175.800 0.059 0.000 1.127 208 F CA -0.628 57.431 58.000 0.098 0.000 0.975 208 F CB 1.441 40.472 39.000 0.052 0.000 1.146 208 F HN 0.444 nan 8.300 nan 0.000 0.444 209 E N 1.951 122.210 120.200 0.099 0.000 2.216 209 E HA 0.480 4.829 4.350 -0.002 0.000 0.279 209 E C -1.142 175.388 176.600 -0.117 0.000 0.997 209 E CA -0.377 55.886 56.400 -0.229 0.000 0.817 209 E CB 1.399 30.845 29.700 -0.424 0.000 1.096 209 E HN 0.583 nan 8.360 nan 0.000 0.393 210 T N 4.809 119.289 114.554 -0.123 0.000 2.847 210 T HA 0.324 4.674 4.350 -0.002 0.000 0.291 210 T C -0.925 173.843 174.700 0.114 0.000 0.998 210 T CA -0.801 61.306 62.100 0.011 0.000 0.967 210 T CB 0.949 69.841 68.868 0.039 0.000 0.954 210 T HN 0.313 nan 8.240 nan 0.000 0.441 211 K N 3.227 123.670 120.400 0.072 0.000 2.182 211 K HA 0.775 5.094 4.320 -0.002 0.000 0.262 211 K C -0.967 175.803 176.600 0.283 0.000 0.957 211 K CA -0.889 55.447 56.287 0.082 0.000 0.842 211 K CB 1.360 33.767 32.500 -0.156 0.000 1.099 211 K HN 0.624 nan 8.250 nan 0.000 0.438 212 F N -1.073 118.927 119.950 0.083 0.000 2.635 212 F HA 0.237 4.763 4.527 -0.002 0.000 0.314 212 F C -1.172 174.699 175.800 0.119 0.000 1.119 212 F CA -1.272 56.771 58.000 0.072 0.000 1.000 212 F CB 1.182 40.202 39.000 0.032 0.000 1.278 212 F HN 0.484 nan 8.300 nan 0.000 0.446 213 Q N 2.126 122.013 119.800 0.145 0.000 2.245 213 Q HA 0.828 5.167 4.340 -0.002 0.000 0.256 213 Q C -1.848 174.213 176.000 0.102 0.000 0.942 213 Q CA -1.027 54.816 55.803 0.067 0.000 0.896 213 Q CB 2.508 31.268 28.738 0.036 0.000 1.272 213 Q HN 0.679 nan 8.270 nan 0.000 0.442 214 V N 2.143 122.112 119.914 0.091 0.000 2.524 214 V HA 0.185 4.305 4.120 -0.002 0.000 0.297 214 V C -0.906 175.240 176.094 0.087 0.000 1.035 214 V CA -0.864 61.467 62.300 0.051 0.000 0.867 214 V CB 1.411 33.196 31.823 -0.065 0.000 1.004 214 V HN 0.990 nan 8.190 nan 0.000 0.426 215 D N 3.905 124.349 120.400 0.073 0.000 2.686 215 D HA -0.201 4.438 4.640 -0.002 0.000 0.235 215 D C 1.036 177.342 176.300 0.010 0.000 1.160 215 D CA 1.355 55.383 54.000 0.046 0.000 0.645 215 D CB -0.642 40.187 40.800 0.048 0.000 1.039 215 D HN 0.999 nan 8.370 nan 0.000 0.423 216 K N -3.735 116.667 120.400 0.003 0.000 3.529 216 K HA -0.255 4.064 4.320 -0.002 0.000 0.313 216 K C 0.154 176.697 176.600 -0.095 0.000 1.316 216 K CA 1.310 57.578 56.287 -0.032 0.000 0.988 216 K CB -1.194 31.288 32.500 -0.030 0.000 1.252 216 K HN 0.284 nan 8.250 nan 0.000 0.438 217 V N 2.364 122.202 119.914 -0.128 0.000 2.509 217 V HA 0.207 4.326 4.120 -0.002 0.000 0.284 217 V C 0.458 176.310 176.094 -0.403 0.000 1.047 217 V CA -0.784 61.313 62.300 -0.338 0.000 0.952 217 V CB 1.520 33.074 31.823 -0.448 0.000 0.988 217 V HN 0.128 nan 8.190 nan 0.000 0.469 218 N N 3.328 121.683 118.700 -0.576 0.000 2.438 218 N HA 0.520 5.259 4.740 -0.002 0.000 0.282 218 N C -1.153 173.898 175.510 -0.765 0.000 1.037 218 N CA -0.120 52.647 53.050 -0.471 0.000 0.942 218 N CB 1.624 39.935 38.487 -0.294 0.000 1.136 218 N HN 0.442 nan 8.380 nan 0.000 0.481 219 F N 0.731 120.339 119.950 -0.570 0.000 2.495 219 F HA 0.331 4.857 4.527 -0.001 0.000 0.327 219 F C 0.571 176.189 175.800 -0.302 0.000 1.103 219 F CA -0.621 57.032 58.000 -0.578 0.000 0.949 219 F CB 1.338 39.729 39.000 -1.015 0.000 1.142 219 F HN 0.294 nan 8.300 nan 0.000 0.457 220 H N 3.839 122.831 119.070 -0.129 0.000 2.587 220 H HA 0.472 5.027 4.556 -0.002 0.000 0.325 220 H C -0.760 174.501 175.328 -0.112 0.000 1.012 220 H CA -0.851 55.104 56.048 -0.156 0.000 1.213 220 H CB 2.054 31.707 29.762 -0.181 0.000 1.431 220 H HN 0.543 nan 8.280 nan 0.000 0.492 221 M N 4.177 123.778 119.600 0.002 0.000 2.311 221 M HA 0.373 4.852 4.480 -0.002 0.000 0.325 221 M C -1.768 174.435 176.300 -0.162 0.000 1.061 221 M CA -0.795 54.548 55.300 0.072 0.000 0.957 221 M CB 0.999 33.771 32.600 0.287 0.000 1.646 221 M HN 0.404 nan 8.290 nan 0.000 0.434 222 F N 2.742 122.774 119.950 0.137 0.000 2.411 222 F HA 0.371 4.897 4.527 -0.002 0.000 0.352 222 F C -0.160 175.681 175.800 0.069 0.000 1.123 222 F CA -0.575 57.486 58.000 0.101 0.000 1.044 222 F CB 1.178 40.224 39.000 0.077 0.000 1.135 222 F HN 0.488 nan 8.300 nan 0.000 0.461 223 D N 3.198 123.756 120.400 0.264 0.000 2.217 223 D HA 0.555 5.194 4.640 -0.002 0.000 0.243 223 D C -0.881 175.560 176.300 0.235 0.000 1.054 223 D CA -0.391 53.718 54.000 0.183 0.000 0.838 223 D CB 1.621 42.508 40.800 0.146 0.000 1.162 223 D HN 0.322 nan 8.370 nan 0.000 0.472 224 V N 0.643 120.642 119.914 0.141 0.000 3.204 224 V HA 0.944 5.063 4.120 -0.002 0.000 0.316 224 V C 0.613 176.885 176.094 0.296 0.000 1.160 224 V CA -0.885 61.544 62.300 0.215 0.000 1.044 224 V CB 1.215 33.061 31.823 0.039 0.000 1.136 224 V HN 0.564 nan 8.190 nan 0.000 0.455 225 G N -0.216 108.825 108.800 0.401 0.000 2.353 225 G HA2 0.489 4.448 3.960 -0.002 0.000 0.284 225 G HA3 0.489 4.448 3.960 -0.002 0.000 0.284 225 G C 0.744 175.905 174.900 0.435 0.000 1.172 225 G CA 0.072 45.371 45.100 0.332 0.000 0.854 225 G HN 1.388 nan 8.290 nan 0.000 0.485 226 G N 1.130 110.115 108.800 0.309 0.000 2.453 226 G HA2 0.009 3.968 3.960 -0.002 0.000 0.215 226 G HA3 0.009 3.968 3.960 -0.002 0.000 0.215 226 G C 0.863 175.893 174.900 0.215 0.000 1.147 226 G CA 0.071 45.377 45.100 0.345 0.000 0.802 226 G HN 0.624 nan 8.290 nan 0.000 0.535 227 Q N -0.348 119.528 119.800 0.128 0.000 2.492 227 Q HA 0.265 4.604 4.340 -0.002 0.000 0.238 227 Q C 1.463 177.457 176.000 -0.009 0.000 1.045 227 Q CA -0.412 55.428 55.803 0.062 0.000 0.934 227 Q CB 0.827 29.599 28.738 0.056 0.000 1.276 227 Q HN 0.187 nan 8.270 nan 0.000 0.521 228 R N 0.833 121.317 120.500 -0.026 0.000 2.091 228 R HA -0.198 4.141 4.340 -0.002 0.000 0.238 228 R C 1.342 177.582 176.300 -0.100 0.000 1.136 228 R CA 2.044 58.097 56.100 -0.078 0.000 0.959 228 R CB -0.222 30.055 30.300 -0.038 0.000 0.856 228 R HN 0.678 nan 8.270 nan 0.000 0.437 229 D N 0.336 120.706 120.400 -0.050 0.000 2.182 229 D HA -0.157 4.482 4.640 -0.002 0.000 0.201 229 D C 1.596 177.859 176.300 -0.061 0.000 0.986 229 D CA 1.047 55.023 54.000 -0.041 0.000 0.847 229 D CB -0.023 40.773 40.800 -0.007 0.000 0.942 229 D HN 0.217 nan 8.370 nan 0.000 0.467 230 E N 0.340 120.501 120.200 -0.065 0.000 2.230 230 E HA 0.034 4.383 4.350 -0.002 0.000 0.192 230 E C 1.862 178.313 176.600 -0.249 0.000 0.987 230 E CA 0.173 56.547 56.400 -0.045 0.000 0.841 230 E CB -0.081 29.677 29.700 0.096 0.000 0.783 230 E HN 0.367 nan 8.360 nan 0.000 0.481 231 R N 0.838 121.008 120.500 -0.550 0.000 2.293 231 R HA -0.029 4.310 4.340 -0.002 0.000 0.219 231 R C 2.151 178.058 176.300 -0.655 0.000 1.091 231 R CA 0.636 56.022 56.100 -1.190 0.000 1.004 231 R CB -0.151 29.513 30.300 -1.060 0.000 0.865 231 R HN 0.111 nan 8.270 nan 0.000 0.469 232 R N 0.834 121.145 120.500 -0.316 0.000 2.090 232 R HA -0.054 4.285 4.340 -0.002 0.000 0.228 232 R C 1.699 177.926 176.300 -0.122 0.000 1.110 232 R CA 1.056 57.055 56.100 -0.169 0.000 0.973 232 R CB -0.090 30.144 30.300 -0.110 0.000 0.869 232 R HN 0.150 nan 8.270 nan 0.000 0.440 233 K N -0.301 120.057 120.400 -0.070 0.000 2.504 233 K HA -0.099 4.220 4.320 -0.002 0.000 0.195 233 K C 1.286 177.933 176.600 0.078 0.000 1.036 233 K CA 0.580 56.867 56.287 0.000 0.000 0.984 233 K CB 0.050 32.582 32.500 0.053 0.000 0.788 233 K HN 0.193 nan 8.250 nan 0.000 0.488 234 W N 1.123 122.324 121.300 -0.166 0.000 2.363 234 W HA -0.044 4.616 4.660 -0.002 0.000 0.296 234 W C 1.829 177.895 176.519 -0.755 0.000 1.212 234 W CA -0.000 57.224 57.345 -0.202 0.000 1.260 234 W CB -0.757 28.735 29.460 0.054 0.000 1.131 234 W HN 0.038 nan 8.180 nan 0.000 0.530 235 I N 0.754 120.877 120.570 -0.745 0.000 2.700 235 I HA -0.306 3.863 4.170 -0.002 0.000 0.261 235 I C 1.802 177.388 176.117 -0.885 0.000 1.219 235 I CA 1.345 61.807 61.300 -1.396 0.000 1.463 235 I CB -0.155 37.397 38.000 -0.746 0.000 1.092 235 I HN 0.042 nan 8.210 nan 0.000 0.452 236 Q N -0.841 118.661 119.800 -0.496 0.000 2.488 236 Q HA -0.114 4.225 4.340 -0.002 0.000 0.211 236 Q C 1.765 177.574 176.000 -0.318 0.000 0.967 236 Q CA 0.764 56.372 55.803 -0.325 0.000 0.926 236 Q CB 0.098 28.715 28.738 -0.201 0.000 0.992 236 Q HN 0.559 nan 8.270 nan 0.000 0.506 237 C N -0.801 118.282 119.300 -0.362 0.000 3.183 237 C HA 0.179 4.638 4.460 -0.002 0.000 0.285 237 C C 1.251 176.239 174.990 -0.003 0.000 1.313 237 C CA -0.560 58.273 59.018 -0.308 0.000 1.711 237 C CB -0.316 27.240 27.740 -0.307 0.000 2.135 237 C HN 0.441 nan 8.230 nan 0.000 0.651 238 F N 1.501 121.356 119.950 -0.158 0.000 2.604 238 F HA 0.083 4.609 4.527 -0.001 0.000 0.298 238 F C 1.182 176.950 175.800 -0.052 0.000 1.131 238 F CA 0.210 58.158 58.000 -0.088 0.000 1.457 238 F CB -1.413 37.533 39.000 -0.091 0.000 1.095 238 F HN 0.232 nan 8.300 nan 0.000 0.574 239 N N 1.079 119.840 118.700 0.103 0.000 2.483 239 N HA -0.026 4.713 4.740 -0.002 0.000 0.264 239 N C -0.404 175.173 175.510 0.113 0.000 1.197 239 N CA 0.340 53.455 53.050 0.109 0.000 0.927 239 N CB -0.054 38.502 38.487 0.114 0.000 1.065 239 N HN 0.045 nan 8.380 nan 0.000 0.461 240 D N 0.098 120.572 120.400 0.123 0.000 2.692 240 D HA -0.195 4.444 4.640 -0.002 0.000 0.233 240 D C -0.824 175.510 176.300 0.056 0.000 1.172 240 D CA 0.473 54.524 54.000 0.085 0.000 0.636 240 D CB -0.703 40.136 40.800 0.065 0.000 1.028 240 D HN 0.209 nan 8.370 nan 0.000 0.419 241 V N 0.143 120.101 119.914 0.074 0.000 2.461 241 V HA 0.198 4.317 4.120 -0.002 0.000 0.275 241 V C 1.440 177.577 176.094 0.073 0.000 1.047 241 V CA 0.460 62.808 62.300 0.080 0.000 0.955 241 V CB 1.526 33.400 31.823 0.085 0.000 0.988 241 V HN 0.344 nan 8.190 nan 0.000 0.471 242 T N 5.844 120.443 114.554 0.075 0.000 2.732 242 T HA 0.275 4.624 4.350 -0.002 0.000 0.261 242 T C 0.512 175.256 174.700 0.074 0.000 1.040 242 T CA 1.250 63.386 62.100 0.060 0.000 1.145 242 T CB 0.030 68.891 68.868 -0.012 0.000 0.866 242 T HN 1.089 nan 8.240 nan 0.000 0.427 243 A N 0.060 122.937 122.820 0.096 0.000 2.520 243 A HA 0.703 5.022 4.320 -0.002 0.000 0.298 243 A C -1.260 176.394 177.584 0.117 0.000 1.051 243 A CA -0.749 51.357 52.037 0.115 0.000 0.690 243 A CB 1.109 20.178 19.000 0.116 0.000 1.281 243 A HN 0.323 nan 8.150 nan 0.000 0.402 244 I N 2.010 122.651 120.570 0.118 0.000 2.365 244 I HA 0.323 4.492 4.170 -0.002 0.000 0.291 244 I C -0.576 175.591 176.117 0.084 0.000 1.004 244 I CA -0.296 61.068 61.300 0.105 0.000 1.311 244 I CB 1.287 39.362 38.000 0.125 0.000 1.401 244 I HN 0.483 nan 8.210 nan 0.000 0.491 245 I N 6.959 127.536 120.570 0.012 0.000 2.337 245 I HA 0.198 4.367 4.170 -0.002 0.000 0.285 245 I C -0.631 175.420 176.117 -0.110 0.000 1.041 245 I CA -0.380 60.829 61.300 -0.152 0.000 1.199 245 I CB 0.650 38.489 38.000 -0.269 0.000 1.370 245 I HN 0.387 nan 8.210 nan 0.000 0.470 246 F N 7.628 127.463 119.950 -0.192 0.000 2.411 246 F HA 0.483 5.009 4.527 -0.002 0.000 0.355 246 F C -0.176 175.517 175.800 -0.178 0.000 1.117 246 F CA -0.359 57.575 58.000 -0.111 0.000 1.139 246 F CB 0.915 39.931 39.000 0.026 0.000 1.120 246 F HN 0.029 nan 8.300 nan 0.000 0.493 247 V N 6.416 126.072 119.914 -0.430 0.000 2.547 247 V HA 0.572 4.691 4.120 -0.002 0.000 0.299 247 V C -0.615 175.332 176.094 -0.245 0.000 1.040 247 V CA -0.839 61.337 62.300 -0.207 0.000 0.913 247 V CB 1.572 33.338 31.823 -0.096 0.000 0.992 247 V HN 0.518 nan 8.190 nan 0.000 0.449 248 V N 2.665 122.520 119.914 -0.099 0.000 2.531 248 V HA 0.641 4.760 4.120 -0.002 0.000 0.301 248 V C 0.313 176.394 176.094 -0.022 0.000 1.034 248 V CA -0.706 61.557 62.300 -0.062 0.000 0.865 248 V CB 1.847 33.563 31.823 -0.179 0.000 0.995 248 V HN 0.987 nan 8.190 nan 0.000 0.424 249 A N 2.908 125.732 122.820 0.006 0.000 2.922 249 A HA 0.405 4.724 4.320 -0.002 0.000 0.298 249 A C 1.351 178.943 177.584 0.014 0.000 1.588 249 A CA -0.092 51.946 52.037 0.001 0.000 1.288 249 A CB -0.193 18.805 19.000 -0.004 0.000 1.130 249 A HN 0.866 nan 8.150 nan 0.000 0.557 250 S N 1.117 116.826 115.700 0.015 0.000 2.400 250 S HA -0.178 4.291 4.470 -0.002 0.000 0.232 250 S C 2.186 176.813 174.600 0.046 0.000 1.025 250 S CA 1.817 60.041 58.200 0.040 0.000 0.993 250 S CB -0.187 63.036 63.200 0.038 0.000 0.808 250 S HN 1.042 nan 8.310 nan 0.000 0.478 251 S N 0.963 116.653 115.700 -0.016 0.000 2.555 251 S HA 0.094 4.563 4.470 -0.002 0.000 0.230 251 S C 1.114 175.547 174.600 -0.279 0.000 0.978 251 S CA 0.235 58.374 58.200 -0.101 0.000 0.934 251 S CB -0.223 62.915 63.200 -0.103 0.000 0.766 251 S HN 0.253 nan 8.310 nan 0.000 0.533 252 S N 2.008 117.610 115.700 -0.164 0.000 2.667 252 S HA 0.221 4.690 4.470 -0.002 0.000 0.251 252 S C 0.671 175.177 174.600 -0.157 0.000 1.075 252 S CA -0.580 57.504 58.200 -0.194 0.000 1.130 252 S CB -0.657 62.494 63.200 -0.081 0.000 0.795 252 S HN 0.821 nan 8.310 nan 0.000 0.462 253 Y N 1.146 121.387 120.300 -0.100 0.000 2.516 253 Y HA 0.164 4.713 4.550 -0.002 0.000 0.291 253 Y C 1.080 176.780 175.900 -0.333 0.000 1.131 253 Y CA 0.522 58.586 58.100 -0.061 0.000 1.281 253 Y CB -0.754 37.678 38.460 -0.046 0.000 1.013 253 Y HN 0.325 nan 8.280 nan 0.000 0.554 254 N N 0.177 118.437 118.700 -0.733 0.000 2.275 254 N HA 0.199 4.938 4.740 -0.002 0.000 0.236 254 N C -0.512 174.697 175.510 -0.503 0.000 1.154 254 N CA -0.063 52.325 53.050 -1.103 0.000 0.866 254 N CB -0.183 37.711 38.487 -0.989 0.000 1.093 254 N HN 0.390 nan 8.380 nan 0.000 0.515 255 M N -0.093 119.333 119.600 -0.290 0.000 2.819 255 M HA 0.596 5.075 4.480 -0.002 0.000 0.300 255 M C -0.585 175.693 176.300 -0.037 0.000 1.237 255 M CA -1.308 53.906 55.300 -0.143 0.000 0.813 255 M CB 2.609 35.117 32.600 -0.152 0.000 1.755 255 M HN -0.076 nan 8.290 nan 0.000 0.484 256 V N -0.754 119.155 119.914 -0.007 0.000 2.962 256 V HA 0.668 4.787 4.120 -0.002 0.000 0.313 256 V C -0.417 175.697 176.094 0.033 0.000 1.099 256 V CA -1.221 61.099 62.300 0.033 0.000 0.971 256 V CB 1.521 33.373 31.823 0.048 0.000 1.028 256 V HN 0.870 nan 8.190 nan 0.000 0.430 257 I N 0.193 120.792 120.570 0.049 0.000 2.836 257 I HA 0.433 4.602 4.170 -0.002 0.000 0.285 257 I C 1.453 177.598 176.117 0.046 0.000 1.174 257 I CA -0.250 61.080 61.300 0.050 0.000 1.405 257 I CB 0.472 38.509 38.000 0.062 0.000 1.385 257 I HN 0.670 nan 8.210 nan 0.000 0.594 258 R N 2.441 122.968 120.500 0.045 0.000 2.092 258 R HA -0.129 4.210 4.340 -0.002 0.000 0.231 258 R C 1.812 178.137 176.300 0.042 0.000 1.119 258 R CA 1.783 57.910 56.100 0.044 0.000 0.970 258 R CB -0.346 29.981 30.300 0.045 0.000 0.864 258 R HN 0.757 nan 8.270 nan 0.000 0.440 259 E N 0.730 120.954 120.200 0.040 0.000 2.065 259 E HA -0.235 4.114 4.350 -0.002 0.000 0.201 259 E C 1.164 177.784 176.600 0.033 0.000 1.016 259 E CA 2.121 58.541 56.400 0.035 0.000 0.818 259 E CB -0.058 29.662 29.700 0.033 0.000 0.749 259 E HN 0.583 nan 8.360 nan 0.000 0.453 260 D N -2.982 117.440 120.400 0.036 0.000 2.500 260 D HA 0.079 4.718 4.640 -0.002 0.000 0.218 260 D C -0.145 176.178 176.300 0.038 0.000 1.140 260 D CA -0.192 53.829 54.000 0.035 0.000 0.830 260 D CB -0.088 40.731 40.800 0.033 0.000 1.055 260 D HN 0.018 nan 8.370 nan 0.000 0.512 261 N N 0.200 118.926 118.700 0.043 0.000 2.714 261 N HA -0.229 4.510 4.740 -0.002 0.000 0.250 261 N C 0.236 175.775 175.510 0.048 0.000 1.117 261 N CA 1.114 54.192 53.050 0.047 0.000 0.719 261 N CB -0.558 37.959 38.487 0.049 0.000 1.081 261 N HN 0.524 nan 8.380 nan 0.000 0.557 262 Q N -1.633 118.195 119.800 0.047 0.000 2.445 262 Q HA 0.117 4.456 4.340 -0.002 0.000 0.257 262 Q C -0.189 175.843 176.000 0.052 0.000 0.806 262 Q CA 0.319 56.151 55.803 0.047 0.000 0.987 262 Q CB 0.499 29.260 28.738 0.038 0.000 1.248 262 Q HN 0.134 nan 8.270 nan 0.000 0.542 263 T N 2.421 117.008 114.554 0.054 0.000 2.834 263 T HA 0.056 4.405 4.350 -0.002 0.000 0.298 263 T C -0.024 174.722 174.700 0.077 0.000 0.966 263 T CA -0.277 61.861 62.100 0.063 0.000 1.141 263 T CB 0.351 69.258 68.868 0.065 0.000 0.905 263 T HN 0.133 nan 8.240 nan 0.000 0.535 264 N N 2.634 121.387 118.700 0.089 0.000 2.412 264 N HA -0.003 4.736 4.740 -0.002 0.000 0.254 264 N C 1.320 176.910 175.510 0.134 0.000 1.232 264 N CA 0.017 53.137 53.050 0.116 0.000 0.880 264 N CB 0.595 39.163 38.487 0.135 0.000 1.076 264 N HN 0.529 nan 8.380 nan 0.000 0.458 265 R N 1.996 122.566 120.500 0.117 0.000 2.062 265 R HA -0.135 4.204 4.340 -0.002 0.000 0.231 265 R C 1.803 178.205 176.300 0.171 0.000 1.136 265 R CA 0.890 57.059 56.100 0.116 0.000 0.948 265 R CB -0.413 29.924 30.300 0.060 0.000 0.845 265 R HN 0.488 nan 8.270 nan 0.000 0.430 266 L N 1.585 122.934 121.223 0.210 0.000 2.079 266 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 266 L C 2.319 179.341 176.870 0.254 0.000 1.081 266 L CA 1.806 56.781 54.840 0.225 0.000 0.752 266 L CB -0.651 41.514 42.059 0.177 0.000 0.896 266 L HN 0.096 nan 8.230 nan 0.000 0.433 267 Q N 0.047 120.049 119.800 0.335 0.000 2.050 267 Q HA -0.265 4.074 4.340 -0.002 0.000 0.202 267 Q C 2.206 178.319 176.000 0.189 0.000 0.980 267 Q CA 2.110 58.072 55.803 0.266 0.000 0.840 267 Q CB -0.344 28.525 28.738 0.217 0.000 0.898 267 Q HN 0.602 nan 8.270 nan 0.000 0.424 268 E N -0.390 119.920 120.200 0.183 0.000 2.130 268 E HA -0.197 4.152 4.350 -0.002 0.000 0.196 268 E C 1.648 178.398 176.600 0.250 0.000 0.998 268 E CA 1.691 58.200 56.400 0.182 0.000 0.806 268 E CB -0.539 29.255 29.700 0.157 0.000 0.738 268 E HN 0.425 nan 8.360 nan 0.000 0.459 269 A N 0.282 123.278 122.820 0.294 0.000 1.873 269 A HA -0.113 4.206 4.320 -0.002 0.000 0.215 269 A C 2.278 180.156 177.584 0.490 0.000 1.186 269 A CA 1.450 53.763 52.037 0.460 0.000 0.616 269 A CB -0.759 18.536 19.000 0.492 0.000 0.823 269 A HN 0.338 nan 8.150 nan 0.000 0.442 270 L N -0.017 121.335 121.223 0.215 0.000 2.079 270 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 270 L C 2.288 179.237 176.870 0.131 0.000 1.081 270 L CA 1.265 56.096 54.840 -0.014 0.000 0.752 270 L CB -0.594 41.344 42.059 -0.202 0.000 0.896 270 L HN 0.377 nan 8.230 nan 0.000 0.433 271 N N -0.177 118.621 118.700 0.162 0.000 2.173 271 N HA -0.131 4.608 4.740 -0.002 0.000 0.184 271 N C 1.793 177.419 175.510 0.192 0.000 1.025 271 N CA 0.936 54.072 53.050 0.143 0.000 0.852 271 N CB -0.382 38.181 38.487 0.127 0.000 0.998 271 N HN 0.138 nan 8.380 nan 0.000 0.427 272 L N 0.529 121.929 121.223 0.295 0.000 2.079 272 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 272 L C 2.011 179.118 176.870 0.395 0.000 1.081 272 L CA 1.344 56.423 54.840 0.399 0.000 0.752 272 L CB -0.841 41.548 42.059 0.550 0.000 0.896 272 L HN 0.030 nan 8.230 nan 0.000 0.433 273 F N 0.433 120.463 119.950 0.134 0.000 2.146 273 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 273 F C 2.506 178.276 175.800 -0.050 0.000 1.096 273 F CA 2.068 59.895 58.000 -0.288 0.000 1.275 273 F CB -0.386 38.423 39.000 -0.317 0.000 1.008 273 F HN 0.120 nan 8.300 nan 0.000 0.480 274 K N -0.357 119.984 120.400 -0.098 0.000 2.009 274 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 274 K C 2.538 179.106 176.600 -0.054 0.000 1.049 274 K CA 1.624 57.837 56.287 -0.123 0.000 0.929 274 K CB -0.636 31.860 32.500 -0.007 0.000 0.714 274 K HN 0.287 nan 8.250 nan 0.000 0.440 275 S N 0.347 116.068 115.700 0.035 0.000 2.374 275 S HA -0.139 4.330 4.470 -0.002 0.000 0.227 275 S C 1.919 176.568 174.600 0.082 0.000 1.037 275 S CA 1.245 59.493 58.200 0.081 0.000 1.024 275 S CB -0.229 63.056 63.200 0.141 0.000 0.861 275 S HN 0.280 nan 8.310 nan 0.000 0.456 276 I N 0.623 121.238 120.570 0.075 0.000 2.202 276 I HA -0.108 4.061 4.170 -0.002 0.000 0.242 276 I C 2.177 178.286 176.117 -0.013 0.000 1.091 276 I CA 0.958 62.305 61.300 0.078 0.000 1.368 276 I CB -1.560 36.536 38.000 0.160 0.000 1.058 276 I HN 0.628 nan 8.210 nan 0.000 0.410 277 W N 2.239 123.296 121.300 -0.404 0.000 2.421 277 W HA -0.151 4.508 4.660 -0.001 0.000 0.270 277 W C 1.157 177.603 176.519 -0.121 0.000 1.233 277 W CA 0.868 57.995 57.345 -0.362 0.000 1.226 277 W CB 0.040 29.073 29.460 -0.712 0.000 1.121 277 W HN 0.268 nan 8.180 nan 0.000 0.579 278 N N 0.544 119.203 118.700 -0.067 0.000 2.187 278 N HA -0.057 4.682 4.740 -0.002 0.000 0.212 278 N C -0.039 175.415 175.510 -0.093 0.000 1.152 278 N CA -0.058 52.928 53.050 -0.106 0.000 0.872 278 N CB -0.238 38.233 38.487 -0.027 0.000 1.025 278 N HN 0.041 nan 8.380 nan 0.000 0.514 279 N N 2.272 120.937 118.700 -0.060 0.000 2.454 279 N HA -0.035 4.705 4.740 -0.002 0.000 0.260 279 N C 1.276 176.745 175.510 -0.068 0.000 1.218 279 N CA 0.139 53.190 53.050 0.003 0.000 0.904 279 N CB 1.126 39.657 38.487 0.073 0.000 1.065 279 N HN 0.154 nan 8.380 nan 0.000 0.462 280 R N 3.391 123.834 120.500 -0.095 0.000 2.119 280 R HA -0.169 4.170 4.340 -0.002 0.000 0.246 280 R C 1.065 177.162 176.300 -0.338 0.000 1.146 280 R CA 2.091 58.013 56.100 -0.296 0.000 0.962 280 R CB -0.124 29.891 30.300 -0.474 0.000 0.863 280 R HN 0.707 nan 8.270 nan 0.000 0.442 281 W N -0.091 121.195 121.300 -0.024 0.000 2.770 281 W HA 0.142 4.801 4.660 -0.002 0.000 0.256 281 W C 0.596 177.033 176.519 -0.136 0.000 1.291 281 W CA -0.014 57.320 57.345 -0.018 0.000 1.396 281 W CB 0.289 29.851 29.460 0.169 0.000 1.114 281 W HN -0.010 nan 8.180 nan 0.000 0.637 282 L N 0.781 121.975 121.223 -0.048 0.000 3.141 282 L HA 0.358 4.697 4.340 -0.002 0.000 0.263 282 L C 1.428 178.126 176.870 -0.287 0.000 1.312 282 L CA -0.282 54.459 54.840 -0.165 0.000 1.012 282 L CB -0.155 41.764 42.059 -0.234 0.000 1.408 282 L HN -0.054 nan 8.230 nan 0.000 0.559 283 R N -0.699 119.591 120.500 -0.349 0.000 2.090 283 R HA -0.020 4.319 4.340 -0.002 0.000 0.228 283 R C 1.703 177.533 176.300 -0.784 0.000 1.110 283 R CA 1.281 57.018 56.100 -0.605 0.000 0.973 283 R CB -0.169 29.879 30.300 -0.421 0.000 0.869 283 R HN 0.190 nan 8.270 nan 0.000 0.440 284 T N 0.783 115.092 114.554 -0.408 0.000 3.067 284 T HA 0.128 4.477 4.350 -0.002 0.000 0.257 284 T C 0.613 175.235 174.700 -0.130 0.000 1.105 284 T CA 0.282 62.220 62.100 -0.270 0.000 1.104 284 T CB 0.143 68.926 68.868 -0.141 0.000 0.925 284 T HN -0.069 nan 8.240 nan 0.000 0.498 285 I N 2.666 123.182 120.570 -0.090 0.000 2.471 285 I HA 0.221 4.391 4.170 -0.002 0.000 0.286 285 I C 0.582 176.816 176.117 0.195 0.000 1.079 285 I CA -0.410 60.922 61.300 0.053 0.000 1.398 285 I CB 0.264 38.274 38.000 0.017 0.000 1.403 285 I HN -0.018 nan 8.210 nan 0.000 0.530 286 S N 5.363 121.194 115.700 0.219 0.000 2.586 286 S HA 0.521 4.990 4.470 -0.002 0.000 0.274 286 S C 0.016 174.804 174.600 0.314 0.000 1.281 286 S CA -0.605 57.784 58.200 0.314 0.000 1.035 286 S CB 1.829 65.290 63.200 0.435 0.000 0.962 286 S HN 0.357 nan 8.310 nan 0.000 0.512 287 V N 3.847 123.985 119.914 0.373 0.000 2.417 287 V HA 0.391 4.510 4.120 -0.002 0.000 0.291 287 V C -0.293 175.971 176.094 0.284 0.000 1.024 287 V CA -0.547 61.943 62.300 0.318 0.000 0.861 287 V CB 1.250 33.311 31.823 0.396 0.000 0.985 287 V HN 0.749 nan 8.190 nan 0.000 0.436 288 I N 5.923 126.602 120.570 0.182 0.000 2.297 288 I HA 0.294 4.463 4.170 -0.002 0.000 0.291 288 I C -0.478 175.602 176.117 -0.060 0.000 1.033 288 I CA -0.390 60.981 61.300 0.117 0.000 1.253 288 I CB 1.270 39.283 38.000 0.021 0.000 1.396 288 I HN 0.396 nan 8.210 nan 0.000 0.476 289 L N 8.368 129.597 121.223 0.009 0.000 2.283 289 L HA 0.453 4.792 4.340 -0.002 0.000 0.281 289 L C -0.869 176.030 176.870 0.049 0.000 1.033 289 L CA -0.068 54.718 54.840 -0.089 0.000 0.848 289 L CB 0.136 42.021 42.059 -0.290 0.000 1.226 289 L HN 0.210 nan 8.230 nan 0.000 0.429 290 F N 5.919 125.833 119.950 -0.059 0.000 2.434 290 F HA 0.256 4.783 4.527 -0.001 0.000 0.358 290 F C 0.247 175.954 175.800 -0.155 0.000 1.136 290 F CA -0.830 57.123 58.000 -0.078 0.000 1.157 290 F CB 0.198 39.168 39.000 -0.050 0.000 1.167 290 F HN 0.275 nan 8.300 nan 0.000 0.539 291 L N 4.352 125.577 121.223 0.004 0.000 2.404 291 L HA 0.158 4.497 4.340 -0.002 0.000 0.277 291 L C 0.521 177.415 176.870 0.040 0.000 1.184 291 L CA -0.169 54.639 54.840 -0.052 0.000 1.013 291 L CB -0.566 41.460 42.059 -0.054 0.000 1.318 291 L HN 0.473 nan 8.230 nan 0.000 0.435 292 N N 2.375 121.088 118.700 0.021 0.000 2.413 292 N HA 0.231 4.971 4.740 -0.002 0.000 0.266 292 N C -0.066 175.441 175.510 -0.004 0.000 1.238 292 N CA -0.405 52.650 53.050 0.008 0.000 0.972 292 N CB 0.581 39.078 38.487 0.017 0.000 1.210 292 N HN 0.334 nan 8.380 nan 0.000 0.547 293 K N -0.336 120.049 120.400 -0.025 0.000 3.117 293 K HA -0.204 4.115 4.320 -0.002 0.000 0.269 293 K C 0.245 176.831 176.600 -0.022 0.000 1.098 293 K CA 0.172 56.440 56.287 -0.032 0.000 0.785 293 K CB -0.982 31.498 32.500 -0.034 0.000 1.242 293 K HN 0.561 nan 8.250 nan 0.000 0.491 294 Q N 0.903 120.692 119.800 -0.018 0.000 2.135 294 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 294 Q C 1.798 177.779 176.000 -0.032 0.000 0.981 294 Q CA 2.291 58.079 55.803 -0.024 0.000 0.856 294 Q CB -0.100 28.623 28.738 -0.024 0.000 0.902 294 Q HN 0.700 nan 8.270 nan 0.000 0.425 295 D N 0.219 120.600 120.400 -0.032 0.000 2.097 295 D HA -0.185 4.455 4.640 -0.002 0.000 0.195 295 D C 2.069 178.359 176.300 -0.017 0.000 0.989 295 D CA 0.976 54.960 54.000 -0.026 0.000 0.827 295 D CB -0.717 40.064 40.800 -0.031 0.000 0.966 295 D HN 0.252 nan 8.370 nan 0.000 0.456 296 L N -0.308 120.901 121.223 -0.023 0.000 2.056 296 L HA -0.113 4.227 4.340 -0.002 0.000 0.207 296 L C 2.778 179.636 176.870 -0.020 0.000 1.078 296 L CA 0.635 55.460 54.840 -0.025 0.000 0.749 296 L CB -0.530 41.504 42.059 -0.042 0.000 0.901 296 L HN 0.077 nan 8.230 nan 0.000 0.433 297 L N 0.577 121.794 121.223 -0.011 0.000 1.990 297 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 297 L C 2.650 179.543 176.870 0.039 0.000 1.072 297 L CA 2.202 57.057 54.840 0.026 0.000 0.755 297 L CB -0.828 41.250 42.059 0.031 0.000 0.889 297 L HN 0.155 nan 8.230 nan 0.000 0.432 298 A N -0.650 122.177 122.820 0.011 0.000 1.865 298 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 298 A C 2.175 179.775 177.584 0.028 0.000 1.191 298 A CA 2.058 54.103 52.037 0.014 0.000 0.623 298 A CB -0.911 18.086 19.000 -0.005 0.000 0.826 298 A HN 0.650 nan 8.150 nan 0.000 0.444 299 E N -0.714 119.498 120.200 0.020 0.000 2.097 299 E HA -0.250 4.099 4.350 -0.002 0.000 0.196 299 E C 2.136 178.754 176.600 0.031 0.000 1.000 299 E CA 1.632 58.046 56.400 0.024 0.000 0.804 299 E CB -0.131 29.582 29.700 0.022 0.000 0.740 299 E HN 0.662 nan 8.360 nan 0.000 0.454 300 K N 0.532 120.950 120.400 0.029 0.000 2.057 300 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 300 K C 2.069 178.729 176.600 0.100 0.000 1.050 300 K CA 0.843 57.155 56.287 0.041 0.000 0.935 300 K CB 0.076 32.577 32.500 0.001 0.000 0.715 300 K HN -0.045 nan 8.250 nan 0.000 0.439 301 V N 1.532 121.514 119.914 0.113 0.000 2.407 301 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 301 V C 2.076 178.220 176.094 0.083 0.000 1.055 301 V CA 1.542 63.908 62.300 0.111 0.000 1.049 301 V CB -0.250 31.628 31.823 0.093 0.000 0.662 301 V HN 0.328 nan 8.190 nan 0.000 0.455 302 L N -0.438 120.822 121.223 0.063 0.000 2.341 302 L HA 0.064 4.404 4.340 -0.002 0.000 0.214 302 L C 2.535 179.434 176.870 0.047 0.000 1.115 302 L CA 0.943 55.813 54.840 0.050 0.000 0.820 302 L CB -0.589 41.492 42.059 0.038 0.000 0.944 302 L HN 0.314 nan 8.230 nan 0.000 0.452 303 A N 0.059 122.909 122.820 0.049 0.000 2.014 303 A HA 0.084 4.403 4.320 -0.002 0.000 0.218 303 A C 1.944 179.559 177.584 0.052 0.000 1.163 303 A CA 0.954 53.017 52.037 0.044 0.000 0.652 303 A CB -0.739 18.282 19.000 0.034 0.000 0.808 303 A HN 0.469 nan 8.150 nan 0.000 0.449 304 G N -0.666 108.176 108.800 0.070 0.000 2.233 304 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.270 304 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.270 304 G C 0.870 175.818 174.900 0.081 0.000 1.011 304 G CA 1.190 46.338 45.100 0.080 0.000 0.762 304 G HN 0.593 nan 8.290 nan 0.000 0.511 305 K N -0.784 119.664 120.400 0.081 0.000 2.202 305 K HA 0.209 4.528 4.320 -0.002 0.000 0.201 305 K C 1.143 177.809 176.600 0.109 0.000 1.051 305 K CA 0.775 57.106 56.287 0.075 0.000 0.977 305 K CB 0.405 32.934 32.500 0.048 0.000 0.792 305 K HN 0.235 nan 8.250 nan 0.000 0.469 306 S N 1.449 117.240 115.700 0.151 0.000 2.530 306 S HA 0.241 4.710 4.470 -0.002 0.000 0.322 306 S C -0.901 173.905 174.600 0.344 0.000 1.085 306 S CA -0.789 57.563 58.200 0.254 0.000 1.096 306 S CB 0.493 63.825 63.200 0.220 0.000 0.988 306 S HN -0.050 nan 8.310 nan 0.000 0.466 307 K N 4.278 124.870 120.400 0.320 0.000 2.144 307 K HA 0.390 4.709 4.320 -0.002 0.000 0.270 307 K C 1.164 177.919 176.600 0.257 0.000 1.005 307 K CA -0.512 55.916 56.287 0.235 0.000 0.932 307 K CB 0.884 33.476 32.500 0.154 0.000 1.021 307 K HN 0.629 nan 8.250 nan 0.000 0.462 308 I N 1.144 121.687 120.570 -0.044 0.000 2.439 308 I HA -0.214 3.955 4.170 -0.002 0.000 0.251 308 I C 1.703 177.855 176.117 0.058 0.000 1.139 308 I CA 0.999 62.105 61.300 -0.323 0.000 1.438 308 I CB -0.067 37.361 38.000 -0.954 0.000 1.085 308 I HN 0.616 nan 8.210 nan 0.000 0.427 309 E N 1.288 121.580 120.200 0.154 0.000 2.085 309 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 309 E C 1.549 178.204 176.600 0.091 0.000 0.994 309 E CA 1.481 57.986 56.400 0.175 0.000 0.801 309 E CB -0.187 29.600 29.700 0.144 0.000 0.743 309 E HN 0.499 nan 8.360 nan 0.000 0.453 310 D N -0.055 120.362 120.400 0.028 0.000 2.178 310 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 310 D C 1.569 177.688 176.300 -0.301 0.000 0.980 310 D CA 1.231 55.130 54.000 -0.168 0.000 0.842 310 D CB -0.175 40.446 40.800 -0.298 0.000 0.948 310 D HN 0.351 nan 8.370 nan 0.000 0.472 311 Y N -1.396 118.934 120.300 0.050 0.000 2.476 311 Y HA 0.182 4.731 4.550 -0.002 0.000 0.283 311 Y C 0.518 176.197 175.900 -0.369 0.000 1.109 311 Y CA 0.156 58.223 58.100 -0.055 0.000 1.246 311 Y CB 0.390 38.964 38.460 0.189 0.000 1.068 311 Y HN -0.211 nan 8.280 nan 0.000 0.552 312 F N -0.395 119.659 119.950 0.172 0.000 2.824 312 F HA 0.361 4.887 4.527 -0.001 0.000 0.375 312 F C -2.140 173.739 175.800 0.131 0.000 1.190 312 F CA -2.566 55.536 58.000 0.171 0.000 1.180 312 F CB 1.367 40.522 39.000 0.260 0.000 1.477 312 F HN -0.184 nan 8.300 nan 0.000 0.542 313 P HA -0.254 nan 4.420 nan 0.000 0.216 313 P C 1.625 179.013 177.300 0.146 0.000 1.154 313 P CA 1.678 64.851 63.100 0.121 0.000 0.865 313 P CB 0.187 31.926 31.700 0.064 0.000 0.789 314 E N -0.890 119.441 120.200 0.219 0.000 2.267 314 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 314 E C 1.806 178.488 176.600 0.138 0.000 0.998 314 E CA 1.024 57.557 56.400 0.222 0.000 0.830 314 E CB -1.418 28.480 29.700 0.331 0.000 0.751 314 E HN 0.249 nan 8.360 nan 0.000 0.491 315 F N 2.490 122.284 119.950 -0.260 0.000 2.250 315 F HA -0.030 4.496 4.527 -0.001 0.000 0.301 315 F C 2.377 178.023 175.800 -0.256 0.000 1.077 315 F CA 0.802 58.379 58.000 -0.706 0.000 1.348 315 F CB -0.397 38.075 39.000 -0.879 0.000 1.040 315 F HN 0.100 nan 8.300 nan 0.000 0.509 316 A N 1.218 123.966 122.820 -0.120 0.000 1.940 316 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 316 A C 2.277 179.762 177.584 -0.165 0.000 1.176 316 A CA 1.884 53.829 52.037 -0.153 0.000 0.631 316 A CB -0.690 18.282 19.000 -0.046 0.000 0.814 316 A HN 0.583 nan 8.150 nan 0.000 0.446 317 R N -2.614 117.834 120.500 -0.087 0.000 2.334 317 R HA 0.150 4.489 4.340 -0.002 0.000 0.216 317 R C 0.239 176.502 176.300 -0.062 0.000 0.905 317 R CA -0.396 55.667 56.100 -0.062 0.000 1.064 317 R CB -0.427 29.869 30.300 -0.006 0.000 1.046 317 R HN 0.383 nan 8.270 nan 0.000 0.508 318 Y N 2.261 122.435 120.300 -0.209 0.000 2.497 318 Y HA 0.077 4.627 4.550 -0.001 0.000 0.334 318 Y C -0.131 175.659 175.900 -0.184 0.000 1.199 318 Y CA 0.810 58.820 58.100 -0.150 0.000 1.425 318 Y CB 1.027 39.384 38.460 -0.173 0.000 1.291 318 Y HN -0.020 nan 8.280 nan 0.000 0.562 319 T N 4.731 118.813 114.554 -0.787 0.000 2.893 319 T HA 0.307 4.656 4.350 -0.002 0.000 0.293 319 T C -0.804 173.503 174.700 -0.656 0.000 1.027 319 T CA -0.700 61.083 62.100 -0.529 0.000 0.988 319 T CB 0.604 69.286 68.868 -0.309 0.000 1.043 319 T HN 0.724 nan 8.240 nan 0.000 0.461 320 T N 6.838 121.219 114.554 -0.289 0.000 2.905 320 T HA 0.207 4.556 4.350 -0.002 0.000 0.299 320 T C -2.187 172.387 174.700 -0.210 0.000 1.024 320 T CA -0.190 61.820 62.100 -0.149 0.000 1.151 320 T CB 0.236 69.063 68.868 -0.068 0.000 0.987 320 T HN 0.486 nan 8.240 nan 0.000 0.535 321 P HA 0.131 nan 4.420 nan 0.000 0.269 321 P C 0.804 178.003 177.300 -0.169 0.000 1.215 321 P CA -0.339 62.661 63.100 -0.166 0.000 0.780 321 P CB 0.574 32.196 31.700 -0.130 0.000 0.898 322 E N 1.216 121.347 120.200 -0.114 0.000 2.204 322 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 322 E C 0.461 177.009 176.600 -0.087 0.000 0.989 322 E CA 1.159 57.505 56.400 -0.090 0.000 0.824 322 E CB 0.000 29.663 29.700 -0.061 0.000 0.756 322 E HN 0.490 nan 8.360 nan 0.000 0.477 323 D N -0.410 119.936 120.400 -0.090 0.000 2.368 323 D HA 0.122 4.761 4.640 -0.002 0.000 0.218 323 D C -0.190 176.049 176.300 -0.103 0.000 1.112 323 D CA -0.172 53.790 54.000 -0.063 0.000 0.834 323 D CB 0.172 40.962 40.800 -0.016 0.000 0.953 323 D HN 0.131 nan 8.370 nan 0.000 0.505 324 A N 0.889 123.542 122.820 -0.278 0.000 2.492 324 A HA 0.455 4.774 4.320 -0.002 0.000 0.254 324 A C 0.705 178.200 177.584 -0.148 0.000 1.091 324 A CA -0.096 51.602 52.037 -0.563 0.000 0.768 324 A CB -0.140 18.243 19.000 -1.029 0.000 1.028 324 A HN 0.316 nan 8.150 nan 0.000 0.498 325 T N 2.519 117.140 114.554 0.112 0.000 3.029 325 T HA 0.566 4.915 4.350 -0.002 0.000 0.346 325 T C -2.065 172.749 174.700 0.191 0.000 1.211 325 T CA -1.501 60.683 62.100 0.140 0.000 1.009 325 T CB 0.470 69.433 68.868 0.158 0.000 1.084 325 T HN 0.547 nan 8.240 nan 0.000 0.536 326 P HA 0.291 nan 4.420 nan 0.000 0.274 326 P C -0.095 177.244 177.300 0.067 0.000 1.231 326 P CA -0.405 62.757 63.100 0.104 0.000 0.790 326 P CB 0.904 32.644 31.700 0.067 0.000 0.951 327 E N 2.033 122.259 120.200 0.042 0.000 2.415 327 E HA 0.109 4.459 4.350 -0.002 0.000 0.262 327 E C -1.976 174.638 176.600 0.024 0.000 1.038 327 E CA -1.357 55.060 56.400 0.030 0.000 0.921 327 E CB -0.601 29.104 29.700 0.010 0.000 0.950 327 E HN 0.338 nan 8.360 nan 0.000 0.438 328 P HA -0.047 nan 4.420 nan 0.000 0.258 328 P C 0.545 177.853 177.300 0.014 0.000 1.172 328 P CA 1.139 64.250 63.100 0.018 0.000 0.762 328 P CB 0.155 31.864 31.700 0.016 0.000 0.764 329 G N 2.185 110.993 108.800 0.013 0.000 2.155 329 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.257 329 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.257 329 G C 0.217 175.124 174.900 0.012 0.000 0.983 329 G CA 0.142 45.248 45.100 0.011 0.000 0.676 329 G HN 0.672 nan 8.290 nan 0.000 0.528 330 E N 0.969 121.177 120.200 0.013 0.000 2.376 330 E HA 0.223 4.572 4.350 -0.002 0.000 0.266 330 E C 0.033 176.644 176.600 0.017 0.000 1.009 330 E CA -0.517 55.890 56.400 0.012 0.000 0.902 330 E CB 0.361 30.065 29.700 0.008 0.000 0.972 330 E HN 0.239 nan 8.360 nan 0.000 0.439 331 D N 4.778 125.189 120.400 0.018 0.000 2.493 331 D HA -0.035 4.604 4.640 -0.002 0.000 0.240 331 D C -1.592 174.728 176.300 0.034 0.000 1.142 331 D CA -1.342 52.672 54.000 0.025 0.000 0.872 331 D CB 1.257 42.073 40.800 0.027 0.000 1.173 331 D HN 0.381 nan 8.370 nan 0.000 0.467 332 P HA -0.135 nan 4.420 nan 0.000 0.217 332 P C 1.172 178.511 177.300 0.065 0.000 1.148 332 P CA 1.234 64.357 63.100 0.039 0.000 0.828 332 P CB 0.225 31.939 31.700 0.022 0.000 0.783 333 R N -0.835 119.705 120.500 0.066 0.000 2.092 333 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 333 R C 2.057 178.429 176.300 0.120 0.000 1.119 333 R CA 1.137 57.295 56.100 0.097 0.000 0.970 333 R CB -1.044 29.307 30.300 0.084 0.000 0.864 333 R HN 0.128 nan 8.270 nan 0.000 0.440 334 V N 0.512 120.473 119.914 0.079 0.000 2.261 334 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 334 V C 2.156 178.292 176.094 0.071 0.000 1.047 334 V CA 2.296 64.628 62.300 0.054 0.000 1.015 334 V CB -0.818 31.012 31.823 0.013 0.000 0.642 334 V HN 0.379 nan 8.190 nan 0.000 0.446 335 T N -0.046 114.564 114.554 0.092 0.000 2.649 335 T HA -0.352 3.997 4.350 -0.002 0.000 0.268 335 T C 2.003 176.895 174.700 0.321 0.000 1.036 335 T CA 2.380 64.590 62.100 0.183 0.000 1.157 335 T CB -0.343 68.612 68.868 0.145 0.000 0.861 335 T HN 0.425 nan 8.240 nan 0.000 0.445 336 R N 0.865 121.535 120.500 0.282 0.000 2.062 336 R HA 0.000 4.339 4.340 -0.002 0.000 0.231 336 R C 2.730 179.342 176.300 0.520 0.000 1.136 336 R CA 1.408 57.762 56.100 0.422 0.000 0.948 336 R CB -0.566 29.922 30.300 0.312 0.000 0.845 336 R HN 0.379 nan 8.270 nan 0.000 0.430 337 A N 1.988 125.034 122.820 0.377 0.000 1.940 337 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 337 A C 2.003 179.641 177.584 0.091 0.000 1.176 337 A CA 1.998 54.132 52.037 0.161 0.000 0.631 337 A CB -0.500 18.513 19.000 0.023 0.000 0.814 337 A HN 0.600 nan 8.150 nan 0.000 0.446 338 K N -2.291 118.146 120.400 0.061 0.000 2.116 338 K HA -0.071 4.248 4.320 -0.002 0.000 0.203 338 K C 1.650 178.254 176.600 0.007 0.000 1.052 338 K CA 1.357 57.592 56.287 -0.087 0.000 0.952 338 K CB -0.464 31.782 32.500 -0.424 0.000 0.729 338 K HN 0.409 nan 8.250 nan 0.000 0.446 339 Y N 0.112 120.522 120.300 0.182 0.000 2.457 339 Y HA -0.041 4.509 4.550 -0.001 0.000 0.292 339 Y C 2.033 178.065 175.900 0.220 0.000 1.125 339 Y CA 0.649 58.939 58.100 0.317 0.000 1.254 339 Y CB -0.144 38.537 38.460 0.369 0.000 1.012 339 Y HN 0.084 nan 8.280 nan 0.000 0.555 340 F N 0.525 120.461 119.950 -0.022 0.000 2.060 340 F HA -0.206 4.320 4.527 -0.002 0.000 0.295 340 F C 2.011 177.640 175.800 -0.285 0.000 1.120 340 F CA 1.387 59.040 58.000 -0.578 0.000 1.205 340 F CB -0.795 37.872 39.000 -0.556 0.000 0.986 340 F HN -0.076 nan 8.300 nan 0.000 0.470 341 I N 0.313 120.712 120.570 -0.285 0.000 2.248 341 I HA -0.350 3.819 4.170 -0.002 0.000 0.248 341 I C 2.741 178.800 176.117 -0.097 0.000 1.107 341 I CA 1.676 62.794 61.300 -0.303 0.000 1.373 341 I CB -0.614 37.332 38.000 -0.090 0.000 1.055 341 I HN 0.179 nan 8.210 nan 0.000 0.418 342 R N 1.116 121.615 120.500 -0.002 0.000 2.070 342 R HA -0.204 4.135 4.340 -0.002 0.000 0.233 342 R C 1.788 178.091 176.300 0.005 0.000 1.137 342 R CA 2.200 58.313 56.100 0.023 0.000 0.945 342 R CB -0.205 30.122 30.300 0.045 0.000 0.845 342 R HN 0.269 nan 8.270 nan 0.000 0.430 343 D N 0.545 120.935 120.400 -0.017 0.000 2.263 343 D HA -0.130 4.509 4.640 -0.002 0.000 0.208 343 D C 1.742 177.942 176.300 -0.167 0.000 0.971 343 D CA 0.759 54.750 54.000 -0.015 0.000 0.867 343 D CB -0.119 40.781 40.800 0.166 0.000 0.929 343 D HN 0.277 nan 8.370 nan 0.000 0.492 344 E N -0.252 119.710 120.200 -0.396 0.000 2.110 344 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 344 E C 1.949 178.277 176.600 -0.453 0.000 0.988 344 E CA 0.611 56.704 56.400 -0.512 0.000 0.804 344 E CB -0.269 28.954 29.700 -0.794 0.000 0.745 344 E HN 0.402 nan 8.360 nan 0.000 0.458 345 F N 0.414 120.199 119.950 -0.276 0.000 2.234 345 F HA 0.000 4.526 4.527 -0.002 0.000 0.296 345 F C 2.360 178.031 175.800 -0.215 0.000 1.089 345 F CA 0.474 58.301 58.000 -0.289 0.000 1.343 345 F CB -0.387 38.288 39.000 -0.542 0.000 1.040 345 F HN -0.072 nan 8.300 nan 0.000 0.498 346 L N -0.341 120.853 121.223 -0.048 0.000 2.201 346 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 346 L C 2.397 179.217 176.870 -0.083 0.000 1.105 346 L CA 1.024 55.811 54.840 -0.089 0.000 0.775 346 L CB -0.564 41.459 42.059 -0.060 0.000 0.913 346 L HN 0.073 nan 8.230 nan 0.000 0.440 347 R N 0.312 120.772 120.500 -0.066 0.000 2.083 347 R HA -0.160 4.179 4.340 -0.002 0.000 0.237 347 R C 2.272 178.535 176.300 -0.061 0.000 1.137 347 R CA 1.531 57.603 56.100 -0.048 0.000 0.951 347 R CB -0.452 29.820 30.300 -0.046 0.000 0.851 347 R HN 0.302 nan 8.270 nan 0.000 0.434 348 I N 0.791 121.315 120.570 -0.076 0.000 2.179 348 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 348 I C 2.615 178.571 176.117 -0.268 0.000 1.088 348 I CA 1.707 62.951 61.300 -0.093 0.000 1.357 348 I CB -0.583 37.403 38.000 -0.022 0.000 1.051 348 I HN 0.270 nan 8.210 nan 0.000 0.409 349 S N 0.277 115.727 115.700 -0.416 0.000 2.419 349 S HA -0.154 4.315 4.470 -0.002 0.000 0.233 349 S C 1.879 176.210 174.600 -0.448 0.000 1.016 349 S CA 1.505 59.077 58.200 -1.047 0.000 0.974 349 S CB -1.082 61.550 63.200 -0.947 0.000 0.786 349 S HN 0.593 nan 8.310 nan 0.000 0.492 350 T N -1.330 113.126 114.554 -0.163 0.000 3.100 350 T HA 0.503 4.852 4.350 -0.002 0.000 0.253 350 T C 1.692 176.438 174.700 0.076 0.000 1.118 350 T CA 0.417 62.518 62.100 0.000 0.000 1.058 350 T CB -0.163 68.704 68.868 -0.001 0.000 0.953 350 T HN 0.502 nan 8.240 nan 0.000 0.515 351 A N 1.548 124.417 122.820 0.081 0.000 2.067 351 A HA 0.447 4.767 4.320 -0.002 0.000 0.217 351 A C 1.394 179.069 177.584 0.152 0.000 1.156 351 A CA 0.560 52.658 52.037 0.101 0.000 0.683 351 A CB -0.198 18.846 19.000 0.073 0.000 0.808 351 A HN 0.734 nan 8.150 nan 0.000 0.455 352 S N -5.338 110.530 115.700 0.279 0.000 2.636 352 S HA 0.634 5.103 4.470 -0.002 0.000 0.268 352 S C 0.350 175.128 174.600 0.297 0.000 1.159 352 S CA 0.244 58.579 58.200 0.224 0.000 0.815 352 S CB 1.051 64.337 63.200 0.145 0.000 1.130 352 S HN 1.707 nan 8.310 nan 0.000 0.471 353 G N 0.189 109.037 108.800 0.080 0.000 2.797 353 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.195 353 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.195 353 G C -0.283 174.591 174.900 -0.044 0.000 1.026 353 G CA 0.328 45.449 45.100 0.036 0.000 0.759 353 G HN 1.324 nan 8.290 nan 0.000 0.475 354 D N -0.329 120.071 120.400 0.000 0.000 2.772 354 D HA -0.090 4.549 4.640 -0.002 0.000 0.233 354 D C 1.694 177.970 176.300 -0.040 0.000 1.143 354 D CA 2.553 56.541 54.000 -0.020 0.000 0.700 354 D CB -1.670 39.098 40.800 -0.054 0.000 1.076 354 D HN 2.123 nan 8.370 nan 0.000 0.430 355 G N -0.268 108.499 108.800 -0.055 0.000 2.187 355 G HA2 -0.448 3.511 3.960 -0.002 0.000 0.261 355 G HA3 -0.448 3.511 3.960 -0.002 0.000 0.261 355 G C 1.094 175.836 174.900 -0.263 0.000 1.000 355 G CA 0.856 45.876 45.100 -0.134 0.000 0.718 355 G HN 0.550 nan 8.290 nan 0.000 0.519 356 R N -0.403 119.948 120.500 -0.248 0.000 2.246 356 R HA 0.231 4.570 4.340 -0.002 0.000 0.199 356 R C 1.052 177.213 176.300 -0.233 0.000 0.984 356 R CA 1.172 57.129 56.100 -0.237 0.000 1.015 356 R CB 0.133 30.258 30.300 -0.292 0.000 0.930 356 R HN 0.931 nan 8.270 nan 0.000 0.475 357 H N -3.857 114.868 119.070 -0.576 0.000 3.037 357 H HA 0.366 4.921 4.556 -0.001 0.000 0.336 357 H C -1.640 173.414 175.328 -0.458 0.000 1.323 357 H CA -1.298 54.480 56.048 -0.450 0.000 1.159 357 H CB 0.863 30.414 29.762 -0.352 0.000 1.882 357 H HN -0.224 nan 8.280 nan 0.000 0.535 358 Y N -0.252 120.155 120.300 0.178 0.000 2.609 358 Y HA 0.515 5.064 4.550 -0.001 0.000 0.342 358 Y C -0.564 175.269 175.900 -0.112 0.000 1.058 358 Y CA -1.151 56.968 58.100 0.032 0.000 1.055 358 Y CB 2.087 40.410 38.460 -0.230 0.000 1.292 358 Y HN 0.856 nan 8.280 nan 0.000 0.476 359 C N 2.391 121.561 119.300 -0.216 0.000 2.303 359 C HA 0.676 5.135 4.460 -0.002 0.000 0.326 359 C C -1.384 173.313 174.990 -0.488 0.000 1.285 359 C CA -0.800 58.048 59.018 -0.284 0.000 1.675 359 C CB -1.435 26.079 27.740 -0.376 0.000 2.289 359 C HN 0.683 nan 8.230 nan 0.000 0.512 360 Y N 6.995 127.304 120.300 0.016 0.000 2.376 360 Y HA 0.429 4.978 4.550 -0.002 0.000 0.326 360 Y C -1.948 173.893 175.900 -0.098 0.000 0.970 360 Y CA -2.352 55.724 58.100 -0.041 0.000 1.248 360 Y CB 0.951 39.441 38.460 0.050 0.000 1.117 360 Y HN 0.590 nan 8.280 nan 0.000 0.476 361 P HA 0.335 nan 4.420 nan 0.000 0.282 361 P C -0.881 176.112 177.300 -0.511 0.000 1.259 361 P CA -0.094 62.847 63.100 -0.265 0.000 0.826 361 P CB 1.835 33.322 31.700 -0.355 0.000 1.064 362 H N 0.205 119.126 119.070 -0.247 0.000 3.038 362 H HA 0.277 4.832 4.556 -0.002 0.000 0.362 362 H C -0.813 174.287 175.328 -0.380 0.000 1.167 362 H CA -0.289 55.588 56.048 -0.284 0.000 1.197 362 H CB 0.879 30.622 29.762 -0.032 0.000 1.840 362 H HN 0.252 nan 8.280 nan 0.000 0.540 363 F N 2.110 122.069 119.950 0.014 0.000 2.424 363 F HA 0.327 4.853 4.527 -0.001 0.000 0.356 363 F C 1.185 176.925 175.800 -0.099 0.000 1.110 363 F CA -0.280 57.678 58.000 -0.070 0.000 1.161 363 F CB 1.229 40.165 39.000 -0.107 0.000 1.115 363 F HN 0.380 nan 8.300 nan 0.000 0.507 364 T N -0.437 114.134 114.554 0.028 0.000 2.887 364 T HA 0.596 4.945 4.350 -0.002 0.000 0.292 364 T C -1.314 173.333 174.700 -0.089 0.000 1.087 364 T CA -0.922 61.103 62.100 -0.124 0.000 1.009 364 T CB 1.717 70.349 68.868 -0.393 0.000 1.203 364 T HN 0.689 nan 8.240 nan 0.000 0.518 365 C N 1.900 121.125 119.300 -0.124 0.000 2.547 365 C HA 0.774 5.233 4.460 -0.002 0.000 0.327 365 C C 1.650 176.562 174.990 -0.129 0.000 1.076 365 C CA 0.060 59.016 59.018 -0.102 0.000 1.390 365 C CB -0.690 27.001 27.740 -0.081 0.000 1.918 365 C HN 1.155 nan 8.230 nan 0.000 0.438 366 A N 3.162 125.910 122.820 -0.121 0.000 2.019 366 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 366 A C 1.753 179.261 177.584 -0.128 0.000 1.164 366 A CA 2.222 54.186 52.037 -0.121 0.000 0.644 366 A CB -0.319 18.632 19.000 -0.082 0.000 0.805 366 A HN 1.679 nan 8.150 nan 0.000 0.449 367 V N -2.848 116.987 119.914 -0.131 0.000 3.623 367 V HA 0.143 4.262 4.120 -0.002 0.000 0.271 367 V C 0.184 176.195 176.094 -0.137 0.000 1.248 367 V CA 0.605 62.814 62.300 -0.151 0.000 1.156 367 V CB -0.387 31.322 31.823 -0.190 0.000 0.870 367 V HN 0.372 nan 8.190 nan 0.000 0.453 368 D N 0.674 121.001 120.400 -0.122 0.000 2.454 368 D HA 0.256 4.895 4.640 -0.002 0.000 0.225 368 D C 1.125 177.359 176.300 -0.110 0.000 1.081 368 D CA 0.118 54.056 54.000 -0.105 0.000 0.864 368 D CB 1.917 42.664 40.800 -0.089 0.000 1.040 368 D HN 0.191 nan 8.370 nan 0.000 0.517 369 T N 2.514 117.003 114.554 -0.107 0.000 2.699 369 T HA -0.223 4.127 4.350 -0.002 0.000 0.268 369 T C 1.498 176.137 174.700 -0.101 0.000 1.036 369 T CA 1.371 63.402 62.100 -0.115 0.000 1.147 369 T CB 0.134 68.935 68.868 -0.112 0.000 0.862 369 T HN 0.380 nan 8.240 nan 0.000 0.446 370 E N 1.384 121.537 120.200 -0.079 0.000 2.152 370 E HA -0.058 4.291 4.350 -0.002 0.000 0.192 370 E C 2.119 178.683 176.600 -0.060 0.000 0.983 370 E CA 0.720 57.083 56.400 -0.061 0.000 0.818 370 E CB -0.440 29.233 29.700 -0.045 0.000 0.758 370 E HN 0.378 nan 8.360 nan 0.000 0.467 371 N N 0.150 118.805 118.700 -0.075 0.000 2.142 371 N HA -0.122 4.618 4.740 -0.002 0.000 0.186 371 N C 1.433 176.871 175.510 -0.120 0.000 1.023 371 N CA 1.295 54.293 53.050 -0.087 0.000 0.852 371 N CB 0.037 38.466 38.487 -0.097 0.000 0.998 371 N HN 0.195 nan 8.380 nan 0.000 0.424 372 I N 1.136 121.625 120.570 -0.135 0.000 2.761 372 I HA -0.072 4.097 4.170 -0.002 0.000 0.261 372 I C 2.472 178.553 176.117 -0.061 0.000 1.198 372 I CA 0.484 61.694 61.300 -0.151 0.000 1.482 372 I CB -0.977 36.919 38.000 -0.173 0.000 1.100 372 I HN 0.215 nan 8.210 nan 0.000 0.445 373 R N 1.134 121.603 120.500 -0.052 0.000 2.090 373 R HA -0.123 4.216 4.340 -0.002 0.000 0.228 373 R C 2.463 178.792 176.300 0.047 0.000 1.110 373 R CA 1.014 57.119 56.100 0.009 0.000 0.973 373 R CB -0.023 30.257 30.300 -0.033 0.000 0.869 373 R HN 0.177 nan 8.270 nan 0.000 0.440 374 R N 0.081 120.580 120.500 -0.001 0.000 2.061 374 R HA -0.077 4.263 4.340 -0.002 0.000 0.230 374 R C 2.088 178.377 176.300 -0.019 0.000 1.140 374 R CA 1.732 57.831 56.100 -0.002 0.000 0.940 374 R CB -0.227 30.065 30.300 -0.013 0.000 0.839 374 R HN 0.121 nan 8.270 nan 0.000 0.429 375 V N 0.855 120.724 119.914 -0.074 0.000 2.407 375 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 375 V C 2.021 178.047 176.094 -0.113 0.000 1.055 375 V CA 1.739 63.933 62.300 -0.176 0.000 1.049 375 V CB -0.636 30.971 31.823 -0.360 0.000 0.662 375 V HN 0.322 nan 8.190 nan 0.000 0.455 376 F N 1.449 121.324 119.950 -0.125 0.000 2.206 376 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 376 F C 2.125 177.906 175.800 -0.033 0.000 1.090 376 F CA 1.801 59.773 58.000 -0.048 0.000 1.323 376 F CB -0.429 38.555 39.000 -0.027 0.000 1.028 376 F HN 0.193 nan 8.300 nan 0.000 0.492 377 N N -0.232 118.466 118.700 -0.003 0.000 2.166 377 N HA -0.218 4.521 4.740 -0.002 0.000 0.186 377 N C 1.105 176.545 175.510 -0.117 0.000 1.019 377 N CA 1.186 54.198 53.050 -0.064 0.000 0.856 377 N CB -0.320 38.194 38.487 0.044 0.000 0.993 377 N HN 0.246 nan 8.380 nan 0.000 0.426 378 D N -0.143 120.204 120.400 -0.087 0.000 2.378 378 D HA 0.001 4.640 4.640 -0.002 0.000 0.222 378 D C 0.977 177.224 176.300 -0.088 0.000 0.980 378 D CA 0.520 54.487 54.000 -0.055 0.000 0.907 378 D CB 0.120 40.919 40.800 -0.001 0.000 0.899 378 D HN 0.270 nan 8.370 nan 0.000 0.527 379 C N -0.949 118.236 119.300 -0.192 0.000 3.019 379 C HA 0.291 4.750 4.460 -0.002 0.000 0.295 379 C C 2.251 177.114 174.990 -0.212 0.000 1.256 379 C CA -0.527 58.374 59.018 -0.194 0.000 1.706 379 C CB -0.506 27.113 27.740 -0.201 0.000 2.153 379 C HN 0.313 nan 8.230 nan 0.000 0.618 380 R N 1.737 122.070 120.500 -0.278 0.000 2.154 380 R HA -0.173 4.166 4.340 -0.002 0.000 0.248 380 R C 1.276 177.561 176.300 -0.024 0.000 1.155 380 R CA 1.741 57.758 56.100 -0.138 0.000 0.979 380 R CB -0.280 29.956 30.300 -0.108 0.000 0.869 380 R HN 0.563 nan 8.270 nan 0.000 0.452 381 D N 0.414 120.784 120.400 -0.051 0.000 2.103 381 D HA -0.090 4.549 4.640 -0.002 0.000 0.199 381 D C 1.931 178.204 176.300 -0.046 0.000 0.978 381 D CA 1.161 55.142 54.000 -0.031 0.000 0.829 381 D CB -0.188 40.593 40.800 -0.031 0.000 0.981 381 D HN 0.288 nan 8.370 nan 0.000 0.464 382 I N -0.400 120.115 120.570 -0.091 0.000 2.394 382 I HA -0.133 4.036 4.170 -0.002 0.000 0.251 382 I C 2.309 178.376 176.117 -0.084 0.000 1.136 382 I CA 0.895 62.118 61.300 -0.128 0.000 1.425 382 I CB -0.533 37.290 38.000 -0.296 0.000 1.079 382 I HN -0.121 nan 8.210 nan 0.000 0.425 383 I N 0.825 121.360 120.570 -0.059 0.000 2.226 383 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 383 I C 2.745 178.803 176.117 -0.099 0.000 1.100 383 I CA 1.565 62.844 61.300 -0.035 0.000 1.374 383 I CB -0.537 37.502 38.000 0.064 0.000 1.057 383 I HN 0.351 nan 8.210 nan 0.000 0.413 384 Q N 0.278 120.052 119.800 -0.045 0.000 2.084 384 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 384 Q C 2.434 178.428 176.000 -0.009 0.000 0.978 384 Q CA 1.132 56.915 55.803 -0.032 0.000 0.844 384 Q CB -0.136 28.630 28.738 0.047 0.000 0.898 384 Q HN 0.449 nan 8.270 nan 0.000 0.426 385 R N 0.353 120.849 120.500 -0.006 0.000 2.083 385 R HA -0.095 4.244 4.340 -0.002 0.000 0.237 385 R C 2.195 178.511 176.300 0.027 0.000 1.137 385 R CA 1.374 57.480 56.100 0.011 0.000 0.951 385 R CB -0.402 29.899 30.300 0.002 0.000 0.851 385 R HN 0.373 nan 8.270 nan 0.000 0.434 386 M N -0.715 118.899 119.600 0.024 0.000 2.213 386 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 386 M C 2.316 178.643 176.300 0.045 0.000 1.062 386 M CA 1.393 56.724 55.300 0.051 0.000 1.105 386 M CB -0.478 32.156 32.600 0.058 0.000 1.385 386 M HN 0.278 nan 8.290 nan 0.000 0.417 387 H N 0.615 119.613 119.070 -0.121 0.000 2.395 387 H HA -0.027 4.528 4.556 -0.002 0.000 0.299 387 H C 1.842 177.135 175.328 -0.058 0.000 1.070 387 H CA 1.200 57.155 56.048 -0.155 0.000 1.356 387 H CB 0.246 29.783 29.762 -0.374 0.000 1.401 387 H HN 0.350 nan 8.280 nan 0.000 0.524 388 L N 0.223 121.431 121.223 -0.026 0.000 2.240 388 L HA -0.043 4.297 4.340 -0.002 0.000 0.211 388 L C 2.552 179.431 176.870 0.015 0.000 1.106 388 L CA 0.420 55.245 54.840 -0.027 0.000 0.793 388 L CB -0.127 41.937 42.059 0.008 0.000 0.927 388 L HN 0.042 nan 8.230 nan 0.000 0.446 389 R N 0.506 121.018 120.500 0.021 0.000 2.316 389 R HA -0.059 4.280 4.340 -0.002 0.000 0.202 389 R C 1.648 177.958 176.300 0.017 0.000 1.029 389 R CA 0.946 57.067 56.100 0.035 0.000 1.018 389 R CB -0.102 30.235 30.300 0.060 0.000 0.888 389 R HN 0.394 nan 8.270 nan 0.000 0.471 390 Q N -1.259 118.538 119.800 -0.006 0.000 2.220 390 Q HA 0.118 4.457 4.340 -0.002 0.000 0.205 390 Q C -0.873 175.128 176.000 0.002 0.000 0.865 390 Q CA -0.039 55.752 55.803 -0.021 0.000 0.960 390 Q CB 0.577 29.289 28.738 -0.043 0.000 1.097 390 Q HN 0.203 nan 8.270 nan 0.000 0.493 391 Y N 0.000 120.227 120.300 -0.121 0.000 2.660 391 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 391 Y CA 0.000 58.035 58.100 -0.108 0.000 1.940 391 Y CB 0.000 38.367 38.460 -0.155 0.000 1.050 391 Y HN 0.000 nan 8.280 nan 0.000 0.758