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 3iwe_1_A DATA FIRST_RESID 115 DATA SEQUENCE RSYQFWDTQP VPKLGEVVNT HGPVEPDKDN IRQEPYTLPQ GFTWDALDLG DATA SEQUENCE DRGVLKELYT LLNENYVEDD DNMFRFDYSP EFLLWALRPP GWLPQWHCGV DATA SEQUENCE RVVSSRKLVG FISAIPANIH IYDTEKKMVE INFLCVHKKL RSKRVAPVLI DATA SEQUENCE REITRRVHLE GIFQAVYTAG VVLPKPVGTC RYWHRSLNPR KLIEVKFSHL DATA SEQUENCE SRNMTMQRTM KLYRLPETPK TAGLRPMETK DIPVVHQLLT RYLKQFHLTP DATA SEQUENCE VMSQEEVEHW FYPQENIIDT FVVENANGEV TDFLSFYTLP STIMNHPTHK DATA SEQUENCE SLKAAYSFYN VHTQTPLLDL MSDALVLAKM KGFDVFNALD LMENKTFLEK DATA SEQUENCE LKFGIGDGNL QYYLYNWKCP SMGAEKVGLV LQ 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 115 R HA 0.000 nan 4.340 nan 0.000 0.208 115 R C 0.000 176.287 176.300 -0.021 0.000 0.893 115 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 115 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 116 S N 0.441 116.064 115.700 -0.128 0.000 2.548 116 S HA 0.627 5.097 4.470 -0.000 0.000 0.276 116 S C -1.958 172.534 174.600 -0.179 0.000 1.129 116 S CA -0.437 57.736 58.200 -0.046 0.000 0.931 116 S CB 0.950 64.141 63.200 -0.015 0.000 1.068 116 S HN 0.432 nan 8.310 nan 0.000 0.480 117 Y N 3.364 123.724 120.300 0.099 0.000 2.555 117 Y HA 0.316 4.865 4.550 -0.001 0.000 0.326 117 Y C 1.370 177.346 175.900 0.127 0.000 0.984 117 Y CA -0.559 57.632 58.100 0.152 0.000 1.298 117 Y CB 1.352 39.951 38.460 0.232 0.000 1.094 117 Y HN 0.833 nan 8.280 nan 0.000 0.500 118 Q N 1.990 121.909 119.800 0.199 0.000 2.096 118 Q HA -0.266 4.074 4.340 -0.000 0.000 0.208 118 Q C 1.338 177.433 176.000 0.158 0.000 0.993 118 Q CA 2.510 58.399 55.803 0.143 0.000 0.862 118 Q CB -0.056 28.746 28.738 0.106 0.000 0.915 118 Q HN 0.775 nan 8.270 nan 0.000 0.416 119 F N -1.200 118.766 119.950 0.027 0.000 2.164 119 F HA 0.025 4.551 4.527 -0.001 0.000 0.287 119 F C 1.339 177.053 175.800 -0.144 0.000 1.086 119 F CA 0.901 58.818 58.000 -0.138 0.000 1.249 119 F CB -0.671 38.143 39.000 -0.310 0.000 1.059 119 F HN 0.112 nan 8.300 nan 0.000 0.490 120 W N 1.329 122.582 121.300 -0.078 0.000 2.421 120 W HA -0.154 4.508 4.660 0.003 0.000 0.270 120 W C 1.868 178.254 176.519 -0.222 0.000 1.233 120 W CA 0.936 58.119 57.345 -0.270 0.000 1.226 120 W CB -0.354 29.005 29.460 -0.169 0.000 1.121 120 W HN 0.011 nan 8.180 nan 0.000 0.579 121 D N -0.942 119.520 120.400 0.103 0.000 2.310 121 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 121 D C 2.128 178.404 176.300 -0.039 0.000 0.965 121 D CA 1.795 55.830 54.000 0.059 0.000 0.879 121 D CB -0.572 40.291 40.800 0.105 0.000 0.921 121 D HN 0.227 nan 8.370 nan 0.000 0.510 122 T N -2.509 111.954 114.554 -0.152 0.000 3.107 122 T HA 0.050 4.399 4.350 -0.000 0.000 0.249 122 T C 0.814 175.391 174.700 -0.205 0.000 1.096 122 T CA -0.201 61.798 62.100 -0.169 0.000 1.012 122 T CB 0.413 69.165 68.868 -0.192 0.000 0.977 122 T HN -0.182 nan 8.240 nan 0.000 0.527 123 Q N 2.132 121.791 119.800 -0.234 0.000 2.226 123 Q HA 0.363 4.703 4.340 -0.000 0.000 0.256 123 Q C -2.632 173.292 176.000 -0.126 0.000 0.962 123 Q CA -2.682 53.007 55.803 -0.191 0.000 0.887 123 Q CB 1.562 30.175 28.738 -0.207 0.000 1.282 123 Q HN 0.128 nan 8.270 nan 0.000 0.449 124 P HA 0.048 nan 4.420 nan 0.000 0.230 124 P C -0.540 176.616 177.300 -0.240 0.000 1.791 124 P CA 0.129 63.105 63.100 -0.207 0.000 1.020 124 P CB -0.295 31.284 31.700 -0.201 0.000 1.977 125 V N -0.626 119.217 119.914 -0.118 0.000 2.962 125 V HA 0.743 4.863 4.120 -0.000 0.000 0.313 125 V C -2.812 173.253 176.094 -0.048 0.000 1.099 125 V CA -3.078 59.184 62.300 -0.063 0.000 0.971 125 V CB 1.577 33.395 31.823 -0.008 0.000 1.028 125 V HN -0.070 nan 8.190 nan 0.000 0.430 126 P HA 0.359 nan 4.420 nan 0.000 0.272 126 P C -0.929 176.348 177.300 -0.038 0.000 1.240 126 P CA -0.401 62.672 63.100 -0.044 0.000 0.791 126 P CB 0.294 31.968 31.700 -0.044 0.000 0.978 127 K N 0.916 121.299 120.400 -0.028 0.000 2.270 127 K HA 0.260 4.580 4.320 -0.000 0.000 0.276 127 K C 0.099 176.694 176.600 -0.009 0.000 1.023 127 K CA -0.493 55.787 56.287 -0.012 0.000 0.955 127 K CB 0.138 32.639 32.500 0.001 0.000 0.975 127 K HN 0.357 nan 8.250 nan 0.000 0.471 128 L N 1.996 123.221 121.223 0.003 0.000 2.525 128 L HA -0.049 4.291 4.340 -0.000 0.000 0.278 128 L C 1.382 178.268 176.870 0.027 0.000 1.218 128 L CA 0.967 55.819 54.840 0.020 0.000 0.878 128 L CB 0.151 42.247 42.059 0.061 0.000 1.127 128 L HN 1.093 nan 8.230 nan 0.000 0.492 129 G N 1.366 110.177 108.800 0.019 0.000 2.162 129 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 129 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 129 G C 0.107 175.009 174.900 0.003 0.000 0.976 129 G CA 0.429 45.538 45.100 0.015 0.000 0.655 129 G HN 0.854 nan 8.290 nan 0.000 0.533 130 E N 0.273 120.470 120.200 -0.005 0.000 2.156 130 E HA 0.698 5.048 4.350 -0.000 0.000 0.279 130 E C 0.268 176.850 176.600 -0.030 0.000 0.965 130 E CA -0.115 56.275 56.400 -0.017 0.000 0.789 130 E CB 1.671 31.359 29.700 -0.020 0.000 1.098 130 E HN 1.153 nan 8.360 nan 0.000 0.397 131 V N 2.228 122.121 119.914 -0.034 0.000 2.637 131 V HA 0.298 4.417 4.120 -0.000 0.000 0.296 131 V C 0.418 176.471 176.094 -0.068 0.000 1.046 131 V CA -0.641 61.632 62.300 -0.046 0.000 1.066 131 V CB 1.149 32.948 31.823 -0.041 0.000 0.968 131 V HN 0.653 nan 8.190 nan 0.000 0.483 132 V N 5.023 124.882 119.914 -0.092 0.000 2.435 132 V HA 0.402 4.522 4.120 -0.000 0.000 0.290 132 V C 0.594 176.582 176.094 -0.177 0.000 1.030 132 V CA -0.524 61.694 62.300 -0.137 0.000 0.881 132 V CB 1.495 33.223 31.823 -0.158 0.000 0.983 132 V HN 0.918 nan 8.190 nan 0.000 0.445 133 N N 1.475 120.068 118.700 -0.178 0.000 2.273 133 N HA 0.044 4.783 4.740 -0.000 0.000 0.192 133 N C 0.798 176.178 175.510 -0.218 0.000 1.132 133 N CA 0.320 53.265 53.050 -0.174 0.000 0.887 133 N CB 0.990 39.416 38.487 -0.101 0.000 1.048 133 N HN 0.795 nan 8.380 nan 0.000 0.490 134 T N -0.970 113.436 114.554 -0.247 0.000 2.862 134 T HA 0.469 4.819 4.350 -0.000 0.000 0.276 134 T C -0.599 173.841 174.700 -0.434 0.000 0.974 134 T CA -0.336 61.643 62.100 -0.201 0.000 0.966 134 T CB 1.316 70.091 68.868 -0.154 0.000 1.072 134 T HN 0.037 nan 8.240 nan 0.000 0.538 135 H N -1.119 117.817 119.070 -0.224 0.000 2.744 135 H HA 0.737 5.292 4.556 -0.002 0.000 0.339 135 H C 0.463 175.510 175.328 -0.467 0.000 1.004 135 H CA -0.017 55.867 56.048 -0.274 0.000 1.257 135 H CB 1.474 31.182 29.762 -0.090 0.000 1.552 135 H HN 1.235 nan 8.280 nan 0.000 0.522 136 G N 2.204 110.437 108.800 -0.944 0.000 2.324 136 G HA2 0.188 4.147 3.960 -0.000 0.000 0.293 136 G HA3 0.188 4.147 3.960 -0.000 0.000 0.293 136 G C -3.228 170.863 174.900 -1.348 0.000 1.297 136 G CA -1.175 43.158 45.100 -1.278 0.000 0.853 136 G HN 0.379 nan 8.290 nan 0.000 0.535 137 P HA 0.315 nan 4.420 nan 0.000 0.275 137 P C 1.087 178.276 177.300 -0.186 0.000 1.228 137 P CA -0.201 62.764 63.100 -0.225 0.000 0.786 137 P CB 1.632 33.353 31.700 0.036 0.000 0.927 138 V N 1.271 121.129 119.914 -0.094 0.000 2.453 138 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 138 V C 1.258 177.312 176.094 -0.067 0.000 1.048 138 V CA 1.794 64.038 62.300 -0.093 0.000 1.049 138 V CB -1.064 30.710 31.823 -0.082 0.000 0.672 138 V HN 0.714 nan 8.190 nan 0.000 0.457 139 E N 0.268 120.448 120.200 -0.034 0.000 2.383 139 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 139 E C -3.066 173.512 176.600 -0.036 0.000 0.918 139 E CA -2.272 54.109 56.400 -0.031 0.000 0.764 139 E CB 2.111 31.803 29.700 -0.013 0.000 1.252 139 E HN 0.012 nan 8.360 nan 0.000 0.449 140 P HA 0.095 nan 4.420 nan 0.000 0.272 140 P C -0.622 176.543 177.300 -0.225 0.000 1.240 140 P CA -0.302 62.731 63.100 -0.111 0.000 0.791 140 P CB 0.372 32.012 31.700 -0.101 0.000 0.978 141 D N 0.646 120.810 120.400 -0.392 0.000 2.506 141 D HA 0.028 4.668 4.640 -0.000 0.000 0.234 141 D C 0.412 176.308 176.300 -0.674 0.000 1.143 141 D CA 0.640 54.065 54.000 -0.960 0.000 0.871 141 D CB 0.213 40.403 40.800 -1.017 0.000 1.190 141 D HN 0.190 nan 8.370 nan 0.000 0.459 142 K N 1.721 121.697 120.400 -0.708 0.000 2.298 142 K HA 0.089 4.409 4.320 -0.000 0.000 0.280 142 K C 0.370 176.912 176.600 -0.097 0.000 1.032 142 K CA -0.379 55.785 56.287 -0.204 0.000 0.958 142 K CB 1.054 33.543 32.500 -0.019 0.000 0.978 142 K HN 0.295 nan 8.250 nan 0.000 0.472 143 D N 1.394 121.768 120.400 -0.043 0.000 2.355 143 D HA 0.006 4.646 4.640 -0.000 0.000 0.206 143 D C -0.457 175.863 176.300 0.034 0.000 1.010 143 D CA 0.798 54.796 54.000 -0.005 0.000 0.875 143 D CB 0.329 41.118 40.800 -0.019 0.000 0.966 143 D HN 0.458 nan 8.370 nan 0.000 0.512 144 N N 0.149 118.874 118.700 0.042 0.000 2.249 144 N HA 0.329 5.069 4.740 -0.000 0.000 0.296 144 N C -1.013 174.541 175.510 0.073 0.000 1.051 144 N CA -0.497 52.584 53.050 0.051 0.000 0.815 144 N CB 2.406 40.914 38.487 0.034 0.000 1.487 144 N HN -0.199 nan 8.380 nan 0.000 0.475 145 I N 0.738 121.355 120.570 0.078 0.000 2.465 145 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 145 I C 0.605 176.752 176.117 0.050 0.000 1.014 145 I CA -0.719 60.639 61.300 0.097 0.000 1.093 145 I CB 1.577 39.651 38.000 0.123 0.000 1.267 145 I HN 0.499 nan 8.210 nan 0.000 0.431 146 R N 4.534 125.056 120.500 0.036 0.000 2.485 146 R HA -0.064 4.276 4.340 -0.000 0.000 0.304 146 R C 0.720 176.983 176.300 -0.063 0.000 0.934 146 R CA 0.599 56.677 56.100 -0.037 0.000 1.102 146 R CB 0.504 30.737 30.300 -0.111 0.000 0.906 146 R HN 0.633 nan 8.270 nan 0.000 0.407 147 Q N 2.032 121.797 119.800 -0.059 0.000 2.389 147 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 147 Q C -0.372 175.579 176.000 -0.081 0.000 0.944 147 Q CA 0.865 56.636 55.803 -0.054 0.000 0.908 147 Q CB 0.463 29.183 28.738 -0.031 0.000 1.002 147 Q HN 0.590 nan 8.270 nan 0.000 0.493 148 E N 0.877 121.007 120.200 -0.115 0.000 2.204 148 E HA 0.249 4.599 4.350 -0.000 0.000 0.276 148 E C -2.500 173.981 176.600 -0.198 0.000 0.974 148 E CA -2.457 53.874 56.400 -0.115 0.000 0.815 148 E CB 0.868 30.522 29.700 -0.078 0.000 1.119 148 E HN -0.105 nan 8.360 nan 0.000 0.393 149 P HA -0.054 nan 4.420 nan 0.000 0.267 149 P C -0.824 176.441 177.300 -0.059 0.000 1.200 149 P CA 0.132 63.121 63.100 -0.185 0.000 0.772 149 P CB 0.229 31.846 31.700 -0.137 0.000 0.855 150 Y N -0.178 120.178 120.300 0.093 0.000 2.550 150 Y HA 0.033 4.583 4.550 -0.000 0.000 0.343 150 Y C 1.581 177.708 175.900 0.379 0.000 1.245 150 Y CA 0.607 58.832 58.100 0.208 0.000 1.462 150 Y CB -0.130 38.437 38.460 0.179 0.000 1.340 150 Y HN 0.217 nan 8.280 nan 0.000 0.604 151 T N 4.676 119.467 114.554 0.395 0.000 2.851 151 T HA 0.309 4.658 4.350 -0.000 0.000 0.298 151 T C -0.004 174.805 174.700 0.181 0.000 0.977 151 T CA -0.464 61.790 62.100 0.257 0.000 1.126 151 T CB 0.051 69.016 68.868 0.162 0.000 0.916 151 T HN 0.330 nan 8.240 nan 0.000 0.529 152 L N 4.421 125.666 121.223 0.036 0.000 2.375 152 L HA 0.440 4.779 4.340 -0.000 0.000 0.268 152 L C -1.745 175.117 176.870 -0.014 0.000 1.058 152 L CA -2.397 52.376 54.840 -0.112 0.000 0.803 152 L CB 0.422 42.250 42.059 -0.385 0.000 1.212 152 L HN 0.417 nan 8.230 nan 0.000 0.451 153 P HA -0.045 nan 4.420 nan 0.000 0.267 153 P C -0.900 176.514 177.300 0.190 0.000 1.201 153 P CA -0.222 62.934 63.100 0.094 0.000 0.775 153 P CB 0.327 32.080 31.700 0.088 0.000 0.854 154 Q N 0.994 120.862 119.800 0.115 0.000 2.333 154 Q HA 0.198 4.538 4.340 -0.000 0.000 0.299 154 Q C 1.122 177.108 176.000 -0.024 0.000 1.067 154 Q CA 1.252 57.082 55.803 0.045 0.000 0.943 154 Q CB -0.394 28.353 28.738 0.014 0.000 1.233 154 Q HN 0.813 nan 8.270 nan 0.000 0.401 155 G N 2.592 111.302 108.800 -0.150 0.000 2.195 155 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.246 155 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.246 155 G C -0.423 174.082 174.900 -0.659 0.000 0.984 155 G CA 0.042 44.895 45.100 -0.411 0.000 0.633 155 G HN 0.522 nan 8.290 nan 0.000 0.525 156 F N 0.074 119.959 119.950 -0.109 0.000 2.561 156 F HA 0.813 5.340 4.527 0.000 0.000 0.321 156 F C 0.431 176.110 175.800 -0.201 0.000 1.065 156 F CA -0.304 57.603 58.000 -0.155 0.000 0.934 156 F CB 2.519 41.400 39.000 -0.199 0.000 1.215 156 F HN 0.062 nan 8.300 nan 0.000 0.471 157 T N 0.671 115.209 114.554 -0.026 0.000 2.900 157 T HA 0.399 4.749 4.350 -0.000 0.000 0.303 157 T C -1.542 173.083 174.700 -0.125 0.000 1.142 157 T CA -0.659 61.381 62.100 -0.099 0.000 1.007 157 T CB 0.642 69.514 68.868 0.006 0.000 1.156 157 T HN 0.455 nan 8.240 nan 0.000 0.490 158 W N 2.227 123.583 121.300 0.094 0.000 2.158 158 W HA 0.480 5.139 4.660 -0.001 0.000 0.339 158 W C 0.290 176.860 176.519 0.086 0.000 1.294 158 W CA 0.065 57.462 57.345 0.086 0.000 1.231 158 W CB 0.440 29.942 29.460 0.070 0.000 1.143 158 W HN 0.559 nan 8.180 nan 0.000 0.571 159 D N 1.208 121.833 120.400 0.375 0.000 2.891 159 D HA 0.391 5.031 4.640 -0.000 0.000 0.224 159 D C -1.114 175.342 176.300 0.259 0.000 1.321 159 D CA -0.588 53.566 54.000 0.256 0.000 0.929 159 D CB 1.103 42.017 40.800 0.189 0.000 1.551 159 D HN 0.398 nan 8.370 nan 0.000 0.574 160 A N 4.168 127.114 122.820 0.209 0.000 2.409 160 A HA 0.498 4.817 4.320 -0.000 0.000 0.267 160 A C -0.041 177.676 177.584 0.221 0.000 1.127 160 A CA -0.261 51.903 52.037 0.211 0.000 0.795 160 A CB 0.108 19.195 19.000 0.146 0.000 1.061 160 A HN 0.626 nan 8.150 nan 0.000 0.502 161 L N 2.888 124.286 121.223 0.293 0.000 2.260 161 L HA 0.207 4.546 4.340 -0.000 0.000 0.289 161 L C -0.030 176.974 176.870 0.223 0.000 1.057 161 L CA -0.630 54.350 54.840 0.234 0.000 0.811 161 L CB 0.983 43.176 42.059 0.223 0.000 1.184 161 L HN 0.668 nan 8.230 nan 0.000 0.429 162 D N 4.423 124.913 120.400 0.150 0.000 2.402 162 D HA 0.124 4.764 4.640 -0.000 0.000 0.235 162 D C 0.876 177.212 176.300 0.061 0.000 1.226 162 D CA -0.073 54.007 54.000 0.135 0.000 0.918 162 D CB 0.984 41.849 40.800 0.108 0.000 1.043 162 D HN 0.435 nan 8.370 nan 0.000 0.506 163 L N 2.634 123.871 121.223 0.023 0.000 2.552 163 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 163 L C 2.233 179.050 176.870 -0.089 0.000 1.146 163 L CA 0.421 55.209 54.840 -0.086 0.000 0.858 163 L CB 0.096 42.029 42.059 -0.209 0.000 0.969 163 L HN 0.417 nan 8.230 nan 0.000 0.451 164 G N -1.212 107.558 108.800 -0.051 0.000 2.744 164 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.211 164 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.211 164 G C 0.420 175.316 174.900 -0.007 0.000 1.143 164 G CA -0.107 44.975 45.100 -0.029 0.000 0.788 164 G HN 0.266 nan 8.290 nan 0.000 0.534 165 D N 0.061 120.461 120.400 -0.000 0.000 2.280 165 D HA 0.184 4.824 4.640 -0.000 0.000 0.243 165 D C 1.467 177.760 176.300 -0.012 0.000 1.129 165 D CA -0.625 53.377 54.000 0.003 0.000 0.848 165 D CB 1.416 42.227 40.800 0.018 0.000 1.107 165 D HN -0.056 nan 8.370 nan 0.000 0.471 166 R N 3.287 123.779 120.500 -0.013 0.000 2.096 166 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 166 R C 2.030 178.319 176.300 -0.017 0.000 1.139 166 R CA 2.260 58.347 56.100 -0.021 0.000 0.952 166 R CB -0.887 29.402 30.300 -0.019 0.000 0.854 166 R HN 0.583 nan 8.270 nan 0.000 0.436 167 G N -0.792 108.004 108.800 -0.006 0.000 2.418 167 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.217 167 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.217 167 G C 1.418 176.319 174.900 0.002 0.000 1.158 167 G CA 0.982 46.082 45.100 0.001 0.000 0.771 167 G HN 0.257 nan 8.290 nan 0.000 0.545 168 V N 0.633 120.546 119.914 -0.001 0.000 2.379 168 V HA -0.083 4.037 4.120 -0.000 0.000 0.245 168 V C 2.644 178.715 176.094 -0.038 0.000 1.044 168 V CA 1.433 63.730 62.300 -0.005 0.000 1.036 168 V CB -0.405 31.424 31.823 0.011 0.000 0.664 168 V HN 0.337 nan 8.190 nan 0.000 0.453 169 L N 0.601 121.795 121.223 -0.050 0.000 2.042 169 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 169 L C 2.356 179.204 176.870 -0.037 0.000 1.076 169 L CA 2.136 56.929 54.840 -0.079 0.000 0.749 169 L CB -0.724 41.288 42.059 -0.080 0.000 0.893 169 L HN 0.215 nan 8.230 nan 0.000 0.432 170 K N 0.056 120.453 120.400 -0.006 0.000 2.148 170 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 170 K C 1.967 178.620 176.600 0.087 0.000 1.050 170 K CA 1.558 57.877 56.287 0.053 0.000 0.942 170 K CB -0.164 32.351 32.500 0.026 0.000 0.724 170 K HN 0.526 nan 8.250 nan 0.000 0.446 171 E N -0.252 119.964 120.200 0.026 0.000 2.077 171 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 171 E C 1.825 178.404 176.600 -0.034 0.000 0.989 171 E CA 1.219 57.627 56.400 0.013 0.000 0.800 171 E CB -0.168 29.536 29.700 0.006 0.000 0.746 171 E HN 0.182 nan 8.360 nan 0.000 0.452 172 L N 0.416 121.576 121.223 -0.105 0.000 2.056 172 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 172 L C 2.281 179.036 176.870 -0.191 0.000 1.078 172 L CA 1.610 56.298 54.840 -0.253 0.000 0.749 172 L CB -0.724 41.052 42.059 -0.472 0.000 0.901 172 L HN 0.123 nan 8.230 nan 0.000 0.433 173 Y N 0.314 120.507 120.300 -0.177 0.000 2.069 173 Y HA -0.336 4.213 4.550 -0.001 0.000 0.278 173 Y C 2.367 178.240 175.900 -0.044 0.000 1.175 173 Y CA 2.665 60.704 58.100 -0.101 0.000 1.134 173 Y CB -0.952 37.474 38.460 -0.057 0.000 0.965 173 Y HN 0.243 nan 8.280 nan 0.000 0.498 174 T N 1.321 115.798 114.554 -0.128 0.000 2.708 174 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 174 T C 1.821 176.433 174.700 -0.147 0.000 1.037 174 T CA 1.416 63.420 62.100 -0.160 0.000 1.146 174 T CB -0.746 68.139 68.868 0.030 0.000 0.865 174 T HN 0.371 nan 8.240 nan 0.000 0.435 175 L N 0.996 122.166 121.223 -0.089 0.000 1.990 175 L HA -0.071 4.269 4.340 -0.000 0.000 0.213 175 L C 2.157 178.986 176.870 -0.069 0.000 1.072 175 L CA 1.771 56.586 54.840 -0.042 0.000 0.755 175 L CB -0.613 41.434 42.059 -0.020 0.000 0.889 175 L HN 0.251 nan 8.230 nan 0.000 0.432 176 L N -0.427 120.713 121.223 -0.137 0.000 2.072 176 L HA -0.177 4.162 4.340 -0.000 0.000 0.205 176 L C 2.490 179.353 176.870 -0.011 0.000 1.079 176 L CA 1.429 56.230 54.840 -0.066 0.000 0.752 176 L CB -0.966 40.978 42.059 -0.193 0.000 0.906 176 L HN 0.516 nan 8.230 nan 0.000 0.436 177 N N 0.793 119.351 118.700 -0.238 0.000 2.205 177 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 177 N C 1.452 176.910 175.510 -0.086 0.000 1.015 177 N CA 1.627 54.532 53.050 -0.240 0.000 0.862 177 N CB 0.179 38.293 38.487 -0.621 0.000 0.986 177 N HN 0.506 nan 8.380 nan 0.000 0.429 178 E N -1.049 119.099 120.200 -0.087 0.000 2.415 178 E HA 0.142 4.492 4.350 -0.000 0.000 0.197 178 E C 0.473 177.030 176.600 -0.072 0.000 1.007 178 E CA 0.155 56.515 56.400 -0.067 0.000 0.890 178 E CB 0.353 30.007 29.700 -0.076 0.000 0.891 178 E HN 0.396 nan 8.360 nan 0.000 0.496 179 N N -0.675 118.009 118.700 -0.026 0.000 2.118 179 N HA 0.018 4.758 4.740 -0.000 0.000 0.226 179 N C -0.342 175.251 175.510 0.138 0.000 1.305 179 N CA -0.045 52.995 53.050 -0.017 0.000 0.890 179 N CB 0.842 39.268 38.487 -0.102 0.000 1.118 179 N HN 0.007 nan 8.380 nan 0.000 0.511 180 Y N 2.045 122.372 120.300 0.044 0.000 2.488 180 Y HA 0.251 4.801 4.550 0.000 0.000 0.385 180 Y C 0.862 176.820 175.900 0.096 0.000 1.371 180 Y CA -0.665 57.512 58.100 0.129 0.000 1.712 180 Y CB 0.179 38.791 38.460 0.253 0.000 1.715 180 Y HN -0.350 nan 8.280 nan 0.000 0.607 181 V N 2.963 122.634 119.914 -0.404 0.000 2.557 181 V HA -0.003 4.117 4.120 -0.000 0.000 0.301 181 V C -0.231 175.657 176.094 -0.344 0.000 1.026 181 V CA 0.326 62.361 62.300 -0.440 0.000 1.137 181 V CB -0.256 31.226 31.823 -0.568 0.000 0.917 181 V HN 0.576 nan 8.190 nan 0.000 0.484 182 E N 2.969 123.025 120.200 -0.241 0.000 2.281 182 E HA 0.354 4.704 4.350 -0.000 0.000 0.262 182 E C -0.742 175.756 176.600 -0.170 0.000 0.933 182 E CA -0.876 55.415 56.400 -0.181 0.000 0.809 182 E CB 1.400 31.040 29.700 -0.099 0.000 1.242 182 E HN 0.850 nan 8.360 nan 0.000 0.418 183 D N 0.631 120.975 120.400 -0.094 0.000 2.384 183 D HA -0.047 4.593 4.640 -0.000 0.000 0.244 183 D C 0.155 176.427 176.300 -0.047 0.000 1.251 183 D CA -0.168 53.804 54.000 -0.047 0.000 0.961 183 D CB 0.741 41.584 40.800 0.073 0.000 1.116 183 D HN 0.280 nan 8.370 nan 0.000 0.484 184 D N -0.444 119.937 120.400 -0.032 0.000 2.178 184 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 184 D C 0.625 176.902 176.300 -0.038 0.000 0.980 184 D CA 1.073 55.055 54.000 -0.030 0.000 0.842 184 D CB -0.003 40.785 40.800 -0.019 0.000 0.948 184 D HN 0.418 nan 8.370 nan 0.000 0.472 185 D N 0.566 120.939 120.400 -0.045 0.000 2.328 185 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 185 D C 0.009 176.251 176.300 -0.096 0.000 1.072 185 D CA -0.048 53.913 54.000 -0.065 0.000 0.850 185 D CB -0.114 40.647 40.800 -0.065 0.000 0.922 185 D HN 0.095 nan 8.370 nan 0.000 0.516 186 N N 0.353 118.997 118.700 -0.095 0.000 2.725 186 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 186 N C 0.712 176.114 175.510 -0.179 0.000 1.031 186 N CA 0.538 53.523 53.050 -0.109 0.000 0.720 186 N CB -1.143 37.297 38.487 -0.079 0.000 0.930 186 N HN 0.401 nan 8.380 nan 0.000 0.543 187 M N -1.576 117.844 119.600 -0.300 0.000 2.571 187 M HA 0.186 4.665 4.480 -0.000 0.000 0.259 187 M C -0.336 175.451 176.300 -0.854 0.000 1.205 187 M CA 0.895 55.817 55.300 -0.631 0.000 1.138 187 M CB 0.417 32.475 32.600 -0.903 0.000 1.329 187 M HN 0.004 nan 8.290 nan 0.000 0.503 188 F N -0.143 119.790 119.950 -0.028 0.000 2.565 188 F HA 0.607 5.134 4.527 0.000 0.000 0.313 188 F C -0.283 175.462 175.800 -0.091 0.000 1.091 188 F CA -1.046 56.932 58.000 -0.037 0.000 0.915 188 F CB 1.423 40.411 39.000 -0.019 0.000 1.208 188 F HN -0.194 nan 8.300 nan 0.000 0.453 189 R N 2.202 122.773 120.500 0.118 0.000 2.574 189 R HA 0.520 4.860 4.340 -0.000 0.000 0.288 189 R C -1.345 175.032 176.300 0.128 0.000 1.004 189 R CA -0.669 55.450 56.100 0.032 0.000 0.895 189 R CB 1.304 31.631 30.300 0.045 0.000 1.191 189 R HN 0.653 nan 8.270 nan 0.000 0.444 190 F N 2.134 122.150 119.950 0.110 0.000 2.629 190 F HA -0.070 4.456 4.527 -0.002 0.000 0.377 190 F C 0.977 176.836 175.800 0.099 0.000 1.101 190 F CA 0.396 58.442 58.000 0.078 0.000 1.301 190 F CB 0.632 39.754 39.000 0.203 0.000 1.062 190 F HN 0.546 nan 8.300 nan 0.000 0.583 191 D N 3.734 124.258 120.400 0.207 0.000 2.607 191 D HA 0.152 4.791 4.640 -0.000 0.000 0.318 191 D C -1.023 175.339 176.300 0.104 0.000 1.212 191 D CA -0.393 53.700 54.000 0.156 0.000 0.861 191 D CB -0.266 40.625 40.800 0.151 0.000 1.064 191 D HN 0.181 nan 8.370 nan 0.000 0.500 192 Y N 1.050 121.394 120.300 0.073 0.000 2.632 192 Y HA 0.061 4.610 4.550 -0.001 0.000 0.329 192 Y C 1.653 177.667 175.900 0.190 0.000 1.174 192 Y CA -0.005 58.075 58.100 -0.032 0.000 1.469 192 Y CB 0.490 38.921 38.460 -0.048 0.000 1.242 192 Y HN 0.177 nan 8.280 nan 0.000 0.540 193 S N 4.014 119.887 115.700 0.287 0.000 2.593 193 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 193 S C -1.906 172.820 174.600 0.209 0.000 1.334 193 S CA -1.222 57.113 58.200 0.225 0.000 1.015 193 S CB 1.464 64.745 63.200 0.135 0.000 0.912 193 S HN 0.421 nan 8.310 nan 0.000 0.541 194 P HA -0.071 nan 4.420 nan 0.000 0.216 194 P C 0.996 178.316 177.300 0.033 0.000 1.150 194 P CA 1.242 64.339 63.100 -0.005 0.000 0.837 194 P CB 0.008 31.629 31.700 -0.131 0.000 0.786 195 E N -1.560 118.668 120.200 0.047 0.000 2.106 195 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 195 E C 1.738 178.424 176.600 0.144 0.000 0.984 195 E CA 0.832 57.265 56.400 0.055 0.000 0.806 195 E CB -1.175 28.537 29.700 0.020 0.000 0.750 195 E HN 0.258 nan 8.360 nan 0.000 0.458 196 F N 0.674 120.681 119.950 0.094 0.000 2.134 196 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 196 F C 1.726 177.671 175.800 0.242 0.000 1.097 196 F CA 1.118 59.253 58.000 0.226 0.000 1.264 196 F CB 0.040 39.205 39.000 0.276 0.000 1.001 196 F HN -0.038 nan 8.300 nan 0.000 0.479 197 L N -0.173 121.271 121.223 0.368 0.000 2.046 197 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 197 L C 2.434 179.267 176.870 -0.061 0.000 1.077 197 L CA 1.126 55.986 54.840 0.033 0.000 0.747 197 L CB -0.762 41.187 42.059 -0.184 0.000 0.896 197 L HN 0.240 nan 8.230 nan 0.000 0.432 198 L N -1.569 119.637 121.223 -0.028 0.000 2.046 198 L HA -0.255 4.084 4.340 -0.000 0.000 0.208 198 L C 2.457 179.329 176.870 0.004 0.000 1.077 198 L CA 1.498 56.291 54.840 -0.078 0.000 0.747 198 L CB -0.520 41.502 42.059 -0.062 0.000 0.896 198 L HN 0.434 nan 8.230 nan 0.000 0.432 199 W N 0.684 121.902 121.300 -0.136 0.000 2.355 199 W HA -0.228 4.431 4.660 -0.002 0.000 0.309 199 W C 2.451 178.983 176.519 0.022 0.000 1.206 199 W CA 1.738 58.989 57.345 -0.158 0.000 1.284 199 W CB -0.269 28.980 29.460 -0.352 0.000 1.145 199 W HN 0.090 nan 8.180 nan 0.000 0.502 200 A N -0.353 122.463 122.820 -0.007 0.000 2.014 200 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 200 A C 1.967 179.634 177.584 0.139 0.000 1.163 200 A CA 1.592 53.655 52.037 0.043 0.000 0.652 200 A CB -0.623 18.554 19.000 0.294 0.000 0.808 200 A HN 0.398 nan 8.150 nan 0.000 0.449 201 L N -2.284 118.938 121.223 -0.002 0.000 2.638 201 L HA 0.236 4.576 4.340 -0.000 0.000 0.232 201 L C 1.178 178.028 176.870 -0.034 0.000 1.099 201 L CA 0.063 54.894 54.840 -0.014 0.000 0.883 201 L CB 0.298 42.176 42.059 -0.301 0.000 1.136 201 L HN 0.135 nan 8.230 nan 0.000 0.492 202 R N 0.778 121.131 120.500 -0.244 0.000 2.989 202 R HA 0.239 4.579 4.340 -0.000 0.000 0.340 202 R C -2.377 173.653 176.300 -0.450 0.000 1.205 202 R CA -1.394 54.358 56.100 -0.579 0.000 1.235 202 R CB 0.557 30.301 30.300 -0.927 0.000 1.394 202 R HN 0.055 nan 8.270 nan 0.000 0.598 203 P HA 0.213 nan 4.420 nan 0.000 0.275 203 P C -2.628 174.495 177.300 -0.294 0.000 1.266 203 P CA -1.726 60.773 63.100 -1.002 0.000 0.793 203 P CB 0.050 31.366 31.700 -0.641 0.000 1.074 204 P HA 0.037 nan 4.420 nan 0.000 0.262 204 P C 0.983 178.287 177.300 0.007 0.000 1.182 204 P CA 1.676 64.729 63.100 -0.078 0.000 0.761 204 P CB -0.430 31.222 31.700 -0.080 0.000 0.795 205 G N 2.005 110.777 108.800 -0.046 0.000 2.176 205 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.253 205 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.253 205 G C 0.100 174.933 174.900 -0.111 0.000 0.979 205 G CA -0.175 44.866 45.100 -0.099 0.000 0.641 205 G HN 0.665 nan 8.290 nan 0.000 0.530 206 W N 0.509 121.768 121.300 -0.069 0.000 2.209 206 W HA 0.552 5.212 4.660 -0.001 0.000 0.344 206 W C -0.405 175.987 176.519 -0.211 0.000 1.285 206 W CA -0.487 56.830 57.345 -0.047 0.000 1.267 206 W CB 0.160 29.627 29.460 0.011 0.000 1.167 206 W HN 0.163 nan 8.180 nan 0.000 0.574 207 L N 5.070 126.175 121.223 -0.196 0.000 2.365 207 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 207 L C -1.036 175.648 176.870 -0.309 0.000 1.000 207 L CA -2.282 52.209 54.840 -0.581 0.000 0.819 207 L CB 2.440 43.829 42.059 -1.117 0.000 1.284 207 L HN 0.143 nan 8.230 nan 0.000 0.418 208 P HA -0.202 nan 4.420 nan 0.000 0.217 208 P C 1.018 178.283 177.300 -0.058 0.000 1.150 208 P CA 1.156 64.252 63.100 -0.006 0.000 0.832 208 P CB 0.127 31.845 31.700 0.030 0.000 0.787 209 Q N -1.668 118.050 119.800 -0.137 0.000 2.364 209 Q HA -0.135 4.205 4.340 -0.000 0.000 0.207 209 Q C 1.142 177.218 176.000 0.126 0.000 0.970 209 Q CA 1.079 56.858 55.803 -0.040 0.000 0.888 209 Q CB -0.910 27.764 28.738 -0.106 0.000 0.951 209 Q HN 0.298 nan 8.270 nan 0.000 0.469 210 W N 1.536 122.762 121.300 -0.123 0.000 3.345 210 W HA 0.194 4.854 4.660 0.000 0.000 0.282 210 W C -0.003 176.528 176.519 0.020 0.000 1.302 210 W CA -0.427 56.862 57.345 -0.093 0.000 1.724 210 W CB -0.426 28.990 29.460 -0.074 0.000 1.104 210 W HN 0.285 nan 8.180 nan 0.000 0.694 211 H N -0.405 118.814 119.070 0.248 0.000 2.680 211 H HA 0.242 4.797 4.556 -0.001 0.000 0.260 211 H C -0.223 175.201 175.328 0.160 0.000 1.328 211 H CA -0.494 55.690 56.048 0.227 0.000 1.269 211 H CB 0.713 30.693 29.762 0.362 0.000 1.446 211 H HN -0.271 nan 8.280 nan 0.000 0.527 212 C N 4.072 123.332 119.300 -0.067 0.000 2.200 212 C HA 0.551 5.011 4.460 -0.000 0.000 0.328 212 C C 1.079 176.144 174.990 0.124 0.000 1.148 212 C CA -0.308 58.720 59.018 0.016 0.000 1.624 212 C CB -1.622 26.063 27.740 -0.091 0.000 2.167 212 C HN 0.907 nan 8.230 nan 0.000 0.484 213 G N 4.181 113.210 108.800 0.382 0.000 2.434 213 G HA2 0.645 4.605 3.960 -0.000 0.000 0.330 213 G HA3 0.645 4.605 3.960 -0.000 0.000 0.330 213 G C -1.184 173.931 174.900 0.358 0.000 1.155 213 G CA -0.287 45.078 45.100 0.442 0.000 0.917 213 G HN 0.706 nan 8.290 nan 0.000 0.493 214 V N 1.092 121.146 119.914 0.235 0.000 2.531 214 V HA 0.559 4.679 4.120 -0.000 0.000 0.301 214 V C -0.038 176.125 176.094 0.115 0.000 1.034 214 V CA -0.762 61.587 62.300 0.081 0.000 0.865 214 V CB 1.591 33.366 31.823 -0.080 0.000 0.995 214 V HN 0.773 nan 8.190 nan 0.000 0.424 215 R N 2.422 122.988 120.500 0.110 0.000 2.803 215 R HA 0.711 5.051 4.340 -0.000 0.000 0.276 215 R C -1.193 175.182 176.300 0.125 0.000 0.978 215 R CA -0.921 55.248 56.100 0.115 0.000 0.939 215 R CB 2.518 32.868 30.300 0.082 0.000 1.179 215 R HN 0.501 nan 8.270 nan 0.000 0.472 216 V N 2.841 122.796 119.914 0.069 0.000 2.572 216 V HA -0.043 4.077 4.120 -0.000 0.000 0.291 216 V C 1.604 177.624 176.094 -0.124 0.000 1.039 216 V CA 0.110 62.335 62.300 -0.124 0.000 1.055 216 V CB 1.309 33.042 31.823 -0.149 0.000 0.969 216 V HN 0.677 nan 8.190 nan 0.000 0.482 217 V N 4.142 123.944 119.914 -0.187 0.000 2.295 217 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 217 V C 2.362 178.403 176.094 -0.089 0.000 1.049 217 V CA 2.536 64.769 62.300 -0.112 0.000 1.024 217 V CB -0.537 31.214 31.823 -0.120 0.000 0.648 217 V HN 1.111 nan 8.190 nan 0.000 0.447 218 S N 0.941 116.571 115.700 -0.116 0.000 2.345 218 S HA -0.159 4.311 4.470 -0.000 0.000 0.219 218 S C 2.096 176.659 174.600 -0.061 0.000 1.031 218 S CA 1.459 59.609 58.200 -0.083 0.000 0.984 218 S CB -0.706 62.437 63.200 -0.095 0.000 0.874 218 S HN 0.688 nan 8.310 nan 0.000 0.451 219 S N 0.761 116.420 115.700 -0.068 0.000 2.470 219 S HA 0.179 4.649 4.470 -0.000 0.000 0.225 219 S C 0.916 175.502 174.600 -0.024 0.000 1.006 219 S CA 0.266 58.440 58.200 -0.044 0.000 0.934 219 S CB -0.328 62.843 63.200 -0.048 0.000 0.778 219 S HN 0.365 nan 8.310 nan 0.000 0.517 220 R N 0.070 120.556 120.500 -0.024 0.000 3.922 220 R HA -0.106 4.234 4.340 -0.000 0.000 0.447 220 R C -0.031 176.279 176.300 0.017 0.000 1.035 220 R CA 1.261 57.362 56.100 0.002 0.000 1.289 220 R CB -2.517 27.789 30.300 0.010 0.000 1.906 220 R HN 0.708 nan 8.270 nan 0.000 0.540 221 K N 1.709 122.113 120.400 0.007 0.000 2.451 221 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 221 K C 0.069 176.701 176.600 0.052 0.000 1.020 221 K CA -0.166 56.134 56.287 0.021 0.000 1.008 221 K CB 0.261 32.758 32.500 -0.004 0.000 0.917 221 K HN 0.049 nan 8.250 nan 0.000 0.478 222 L N 6.360 127.622 121.223 0.066 0.000 2.418 222 L HA 0.024 4.363 4.340 -0.000 0.000 0.274 222 L C 0.406 177.347 176.870 0.118 0.000 1.135 222 L CA 0.447 55.342 54.840 0.092 0.000 0.870 222 L CB 1.178 43.281 42.059 0.073 0.000 1.154 222 L HN 0.588 nan 8.230 nan 0.000 0.462 223 V N 1.702 121.696 119.914 0.133 0.000 3.398 223 V HA 0.723 4.843 4.120 -0.000 0.000 0.298 223 V C 0.435 176.610 176.094 0.135 0.000 1.496 223 V CA 0.374 62.762 62.300 0.146 0.000 1.044 223 V CB -0.091 31.796 31.823 0.107 0.000 0.880 223 V HN 0.837 nan 8.190 nan 0.000 0.443 224 G N -0.285 108.600 108.800 0.142 0.000 2.720 224 G HA2 0.654 4.614 3.960 -0.000 0.000 0.295 224 G HA3 0.654 4.614 3.960 -0.000 0.000 0.295 224 G C -2.188 172.885 174.900 0.289 0.000 1.437 224 G CA -0.624 44.569 45.100 0.155 0.000 0.886 224 G HN 0.264 nan 8.290 nan 0.000 0.509 225 F N 0.498 120.502 119.950 0.089 0.000 2.678 225 F HA 0.834 5.361 4.527 -0.001 0.000 0.308 225 F C -1.392 174.476 175.800 0.113 0.000 1.118 225 F CA -1.002 57.059 58.000 0.101 0.000 0.959 225 F CB 1.985 41.015 39.000 0.050 0.000 1.305 225 F HN 0.584 nan 8.300 nan 0.000 0.443 226 I N 2.957 123.123 120.570 -0.674 0.000 2.842 226 I HA 0.634 4.804 4.170 -0.000 0.000 0.297 226 I C -1.697 173.950 176.117 -0.784 0.000 1.380 226 I CA -0.220 60.792 61.300 -0.480 0.000 1.018 226 I CB 2.216 40.096 38.000 -0.200 0.000 1.311 226 I HN 0.748 nan 8.210 nan 0.000 0.439 227 S N 5.109 120.601 115.700 -0.346 0.000 2.569 227 S HA 0.963 5.432 4.470 -0.000 0.000 0.280 227 S C -1.076 173.506 174.600 -0.030 0.000 1.111 227 S CA -0.512 57.612 58.200 -0.127 0.000 0.887 227 S CB 2.063 65.367 63.200 0.174 0.000 1.095 227 S HN 0.967 nan 8.310 nan 0.000 0.476 228 A N 1.887 124.713 122.820 0.010 0.000 2.386 228 A HA 0.862 5.182 4.320 -0.000 0.000 0.311 228 A C -0.441 177.238 177.584 0.158 0.000 1.068 228 A CA -1.032 50.923 52.037 -0.136 0.000 0.743 228 A CB 0.762 19.340 19.000 -0.703 0.000 1.258 228 A HN 1.480 nan 8.150 nan 0.000 0.429 229 I N -0.273 120.391 120.570 0.156 0.000 2.689 229 I HA 0.752 4.922 4.170 -0.000 0.000 0.299 229 I C -2.809 173.463 176.117 0.259 0.000 1.059 229 I CA -2.868 58.637 61.300 0.342 0.000 1.055 229 I CB 2.770 40.979 38.000 0.347 0.000 1.243 229 I HN 0.336 nan 8.210 nan 0.000 0.425 230 P HA 0.430 nan 4.420 nan 0.000 0.278 230 P C -1.032 176.397 177.300 0.214 0.000 1.238 230 P CA -0.158 63.121 63.100 0.297 0.000 0.794 230 P CB 1.556 33.461 31.700 0.343 0.000 0.955 231 A N 2.485 125.399 122.820 0.157 0.000 2.517 231 A HA 0.423 4.743 4.320 -0.000 0.000 0.297 231 A C -0.820 176.830 177.584 0.109 0.000 1.050 231 A CA -0.750 51.373 52.037 0.144 0.000 0.694 231 A CB 0.935 20.008 19.000 0.122 0.000 1.277 231 A HN 0.479 nan 8.150 nan 0.000 0.400 232 N N 2.049 120.816 118.700 0.112 0.000 2.422 232 N HA 0.400 5.140 4.740 -0.000 0.000 0.264 232 N C -0.904 174.654 175.510 0.080 0.000 1.063 232 N CA 0.013 53.117 53.050 0.089 0.000 0.959 232 N CB 1.180 39.725 38.487 0.096 0.000 1.087 232 N HN 0.480 nan 8.380 nan 0.000 0.483 233 I N 1.969 122.569 120.570 0.050 0.000 2.436 233 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 233 I C 0.295 176.434 176.117 0.038 0.000 1.010 233 I CA -0.494 60.828 61.300 0.038 0.000 1.098 233 I CB 1.434 39.430 38.000 -0.007 0.000 1.266 233 I HN 0.359 nan 8.210 nan 0.000 0.434 234 H N 6.824 125.878 119.070 -0.026 0.000 2.552 234 H HA 0.412 4.967 4.556 -0.002 0.000 0.311 234 H C -1.287 174.016 175.328 -0.043 0.000 1.071 234 H CA -0.530 55.502 56.048 -0.026 0.000 1.307 234 H CB 1.903 31.669 29.762 0.007 0.000 1.416 234 H HN 0.442 nan 8.280 nan 0.000 0.464 235 I N 6.923 127.291 120.570 -0.337 0.000 2.439 235 I HA 0.121 4.291 4.170 -0.000 0.000 0.283 235 I C -0.855 175.195 176.117 -0.112 0.000 1.023 235 I CA -0.039 61.131 61.300 -0.217 0.000 1.100 235 I CB -0.201 37.696 38.000 -0.173 0.000 1.238 235 I HN 0.745 nan 8.210 nan 0.000 0.445 236 Y N 3.839 124.120 120.300 -0.032 0.000 2.831 236 Y HA -0.412 4.136 4.550 -0.003 0.000 0.469 236 Y C 1.040 176.832 175.900 -0.180 0.000 1.152 236 Y CA 1.934 60.015 58.100 -0.031 0.000 2.680 236 Y CB -1.182 37.286 38.460 0.015 0.000 1.183 236 Y HN 0.572 nan 8.280 nan 0.000 0.623 237 D N 0.500 120.939 120.400 0.065 0.000 2.336 237 D HA 0.200 4.840 4.640 -0.000 0.000 0.228 237 D C -0.328 175.953 176.300 -0.032 0.000 1.120 237 D CA 0.774 54.776 54.000 0.003 0.000 0.839 237 D CB -0.049 40.760 40.800 0.014 0.000 0.932 237 D HN 0.250 nan 8.370 nan 0.000 0.509 238 T N 0.251 114.715 114.554 -0.151 0.000 2.848 238 T HA 0.268 4.617 4.350 -0.000 0.000 0.285 238 T C -0.444 174.128 174.700 -0.214 0.000 0.995 238 T CA -0.728 61.328 62.100 -0.073 0.000 0.970 238 T CB 2.717 71.643 68.868 0.098 0.000 0.976 238 T HN -0.088 nan 8.240 nan 0.000 0.441 239 E N 2.629 122.815 120.200 -0.023 0.000 2.151 239 E HA 0.378 4.728 4.350 -0.000 0.000 0.275 239 E C -0.835 175.739 176.600 -0.044 0.000 0.936 239 E CA -0.851 55.567 56.400 0.030 0.000 0.777 239 E CB 0.509 30.320 29.700 0.184 0.000 1.108 239 E HN 0.230 nan 8.360 nan 0.000 0.401 240 K N 2.991 123.326 120.400 -0.109 0.000 2.316 240 K HA 0.278 4.598 4.320 -0.000 0.000 0.251 240 K C -0.732 175.856 176.600 -0.020 0.000 0.934 240 K CA -1.087 55.136 56.287 -0.106 0.000 0.802 240 K CB 1.746 34.075 32.500 -0.285 0.000 1.171 240 K HN 0.287 nan 8.250 nan 0.000 0.426 241 K N 3.126 123.547 120.400 0.034 0.000 2.383 241 K HA 0.233 4.553 4.320 -0.000 0.000 0.286 241 K C -0.309 176.328 176.600 0.062 0.000 1.051 241 K CA 0.585 56.911 56.287 0.065 0.000 0.974 241 K CB 0.298 32.853 32.500 0.092 0.000 0.968 241 K HN 0.542 nan 8.250 nan 0.000 0.475 242 M N 2.778 122.411 119.600 0.056 0.000 2.791 242 M HA 0.472 4.951 4.480 -0.000 0.000 0.286 242 M C -0.757 175.556 176.300 0.021 0.000 1.238 242 M CA -1.477 53.848 55.300 0.042 0.000 0.762 242 M CB 1.931 34.551 32.600 0.034 0.000 1.758 242 M HN 0.365 nan 8.290 nan 0.000 0.447 243 V N -1.824 118.066 119.914 -0.040 0.000 2.960 243 V HA 0.632 4.752 4.120 -0.000 0.000 0.315 243 V C -1.076 175.001 176.094 -0.028 0.000 1.087 243 V CA -0.753 61.485 62.300 -0.102 0.000 0.982 243 V CB 1.876 33.461 31.823 -0.397 0.000 1.039 243 V HN 0.841 nan 8.190 nan 0.000 0.437 244 E N 2.926 123.126 120.200 0.001 0.000 2.151 244 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 244 E C -1.126 175.482 176.600 0.013 0.000 0.936 244 E CA -0.728 55.697 56.400 0.041 0.000 0.777 244 E CB 1.983 31.718 29.700 0.058 0.000 1.108 244 E HN 0.533 nan 8.360 nan 0.000 0.401 245 I N 2.941 123.530 120.570 0.032 0.000 2.359 245 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 245 I C 0.055 176.184 176.117 0.021 0.000 0.987 245 I CA -0.456 60.834 61.300 -0.015 0.000 1.225 245 I CB 0.882 38.827 38.000 -0.092 0.000 1.366 245 I HN 0.519 nan 8.210 nan 0.000 0.466 246 N N 4.069 122.781 118.700 0.020 0.000 2.708 246 N HA 0.435 5.175 4.740 -0.000 0.000 0.257 246 N C -0.468 175.091 175.510 0.082 0.000 1.373 246 N CA -0.472 52.539 53.050 -0.065 0.000 0.843 246 N CB 1.563 39.908 38.487 -0.238 0.000 1.503 246 N HN 0.454 nan 8.380 nan 0.000 0.504 247 F N -1.280 118.754 119.950 0.140 0.000 3.074 247 F HA -0.247 4.281 4.527 0.001 0.000 0.289 247 F C 0.306 176.221 175.800 0.191 0.000 0.863 247 F CA -0.124 57.897 58.000 0.035 0.000 1.121 247 F CB -1.223 37.764 39.000 -0.021 0.000 1.169 247 F HN 0.324 nan 8.300 nan 0.000 0.570 248 L N 1.594 123.012 121.223 0.324 0.000 2.534 248 L HA 0.434 4.774 4.340 -0.000 0.000 0.271 248 L C 0.026 177.117 176.870 0.368 0.000 1.178 248 L CA -0.195 54.793 54.840 0.247 0.000 0.907 248 L CB 0.831 42.974 42.059 0.140 0.000 1.164 248 L HN 0.376 nan 8.230 nan 0.000 0.482 249 C N 5.344 124.824 119.300 0.299 0.000 2.811 249 C HA 0.729 5.188 4.460 -0.000 0.000 0.352 249 C C -1.025 174.081 174.990 0.194 0.000 1.098 249 C CA -0.582 58.619 59.018 0.306 0.000 1.295 249 C CB 1.120 29.071 27.740 0.351 0.000 1.758 249 C HN 0.696 nan 8.230 nan 0.000 0.488 250 V N 6.273 126.273 119.914 0.142 0.000 2.487 250 V HA 0.418 4.537 4.120 -0.000 0.000 0.298 250 V C 0.207 176.367 176.094 0.110 0.000 1.028 250 V CA -0.433 61.924 62.300 0.094 0.000 0.860 250 V CB 1.392 33.234 31.823 0.031 0.000 0.991 250 V HN 0.947 nan 8.190 nan 0.000 0.427 251 H N 3.961 123.053 119.070 0.036 0.000 3.038 251 H HA 0.024 4.580 4.556 -0.000 0.000 0.338 251 H C 1.191 176.535 175.328 0.027 0.000 1.041 251 H CA 0.987 57.059 56.048 0.039 0.000 1.394 251 H CB 0.852 30.638 29.762 0.039 0.000 1.357 251 H HN 0.661 nan 8.280 nan 0.000 0.600 252 K N 3.501 123.834 120.400 -0.112 0.000 2.127 252 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 252 K C 1.800 178.486 176.600 0.144 0.000 1.047 252 K CA 1.703 57.995 56.287 0.008 0.000 0.927 252 K CB 0.100 32.557 32.500 -0.072 0.000 0.716 252 K HN 0.556 nan 8.250 nan 0.000 0.450 253 K N 0.401 121.018 120.400 0.362 0.000 2.504 253 K HA 0.008 4.328 4.320 -0.000 0.000 0.195 253 K C 1.322 177.994 176.600 0.121 0.000 1.036 253 K CA 0.508 56.924 56.287 0.214 0.000 0.984 253 K CB 0.222 32.833 32.500 0.185 0.000 0.788 253 K HN 0.146 nan 8.250 nan 0.000 0.488 254 L N 0.680 121.972 121.223 0.115 0.000 2.808 254 L HA 0.140 4.480 4.340 -0.000 0.000 0.246 254 L C 0.219 177.083 176.870 -0.010 0.000 1.153 254 L CA -0.290 54.558 54.840 0.013 0.000 0.956 254 L CB 0.229 42.251 42.059 -0.061 0.000 1.270 254 L HN 0.031 nan 8.230 nan 0.000 0.528 255 R N 0.400 120.912 120.500 0.021 0.000 2.694 255 R HA 0.102 4.441 4.340 -0.000 0.000 0.268 255 R C 0.898 177.196 176.300 -0.005 0.000 1.061 255 R CA 0.155 56.259 56.100 0.007 0.000 1.133 255 R CB 0.517 30.827 30.300 0.017 0.000 1.020 255 R HN 0.089 nan 8.270 nan 0.000 0.475 256 S N 0.635 116.329 115.700 -0.010 0.000 3.561 256 S HA -0.159 4.310 4.470 -0.000 0.000 0.318 256 S C 0.278 174.865 174.600 -0.021 0.000 1.181 256 S CA 1.448 59.642 58.200 -0.010 0.000 0.916 256 S CB -0.865 62.335 63.200 0.000 0.000 0.966 256 S HN 0.637 nan 8.310 nan 0.000 0.550 257 K N 0.342 120.717 120.400 -0.042 0.000 2.478 257 K HA 0.227 4.547 4.320 -0.000 0.000 0.205 257 K C 0.293 176.847 176.600 -0.076 0.000 1.033 257 K CA -0.635 55.620 56.287 -0.054 0.000 1.091 257 K CB 0.431 32.891 32.500 -0.066 0.000 0.844 257 K HN 0.156 nan 8.250 nan 0.000 0.507 258 R N -0.449 120.004 120.500 -0.078 0.000 3.525 258 R HA -0.155 4.185 4.340 -0.000 0.000 0.276 258 R C 0.681 176.889 176.300 -0.152 0.000 1.116 258 R CA 0.379 56.414 56.100 -0.108 0.000 0.745 258 R CB -3.323 26.926 30.300 -0.084 0.000 1.185 258 R HN 0.114 nan 8.270 nan 0.000 0.454 259 V N -0.459 119.360 119.914 -0.159 0.000 2.488 259 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 259 V C 2.601 178.585 176.094 -0.183 0.000 1.046 259 V CA 1.932 64.120 62.300 -0.188 0.000 1.053 259 V CB -0.350 31.341 31.823 -0.220 0.000 0.679 259 V HN 0.560 nan 8.190 nan 0.000 0.458 260 A N 0.889 123.602 122.820 -0.179 0.000 1.892 260 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 260 A C 0.532 177.878 177.584 -0.396 0.000 1.188 260 A CA 2.224 54.138 52.037 -0.205 0.000 0.631 260 A CB -1.952 16.961 19.000 -0.145 0.000 0.822 260 A HN 0.518 nan 8.150 nan 0.000 0.447 261 P HA -0.110 nan 4.420 nan 0.000 0.218 261 P C 1.546 178.469 177.300 -0.629 0.000 1.148 261 P CA 1.442 63.899 63.100 -1.073 0.000 0.822 261 P CB -0.147 30.974 31.700 -0.965 0.000 0.784 262 V N -0.848 118.869 119.914 -0.328 0.000 2.358 262 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 262 V C 2.437 178.540 176.094 0.015 0.000 1.047 262 V CA 1.499 63.722 62.300 -0.129 0.000 1.035 262 V CB -1.302 30.522 31.823 0.001 0.000 0.658 262 V HN 0.063 nan 8.190 nan 0.000 0.452 263 L N -0.541 120.689 121.223 0.010 0.000 2.012 263 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 263 L C 2.388 179.189 176.870 -0.116 0.000 1.073 263 L CA 1.805 56.682 54.840 0.062 0.000 0.748 263 L CB -0.461 41.608 42.059 0.016 0.000 0.891 263 L HN 0.258 nan 8.230 nan 0.000 0.431 264 I N -0.873 119.553 120.570 -0.240 0.000 2.179 264 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 264 I C 2.734 178.699 176.117 -0.253 0.000 1.088 264 I CA 1.239 62.374 61.300 -0.275 0.000 1.357 264 I CB -0.324 37.467 38.000 -0.348 0.000 1.051 264 I HN 0.164 nan 8.210 nan 0.000 0.409 265 R N 0.284 120.622 120.500 -0.271 0.000 2.096 265 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 265 R C 2.253 178.459 176.300 -0.156 0.000 1.127 265 R CA 1.511 57.436 56.100 -0.291 0.000 0.968 265 R CB -0.273 29.643 30.300 -0.640 0.000 0.861 265 R HN 0.271 nan 8.270 nan 0.000 0.440 266 E N 1.164 121.294 120.200 -0.117 0.000 2.072 266 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 266 E C 1.672 178.133 176.600 -0.230 0.000 0.985 266 E CA 0.912 57.238 56.400 -0.125 0.000 0.801 266 E CB -0.177 29.220 29.700 -0.505 0.000 0.750 266 E HN 0.137 nan 8.360 nan 0.000 0.452 267 I N 0.279 120.694 120.570 -0.259 0.000 2.315 267 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 267 I C 1.956 177.855 176.117 -0.364 0.000 1.117 267 I CA 1.480 62.600 61.300 -0.300 0.000 1.404 267 I CB -0.524 37.289 38.000 -0.312 0.000 1.071 267 I HN 0.118 nan 8.210 nan 0.000 0.419 268 T N 0.508 114.832 114.554 -0.383 0.000 2.684 268 T HA -0.250 4.099 4.350 -0.000 0.000 0.267 268 T C 2.087 176.461 174.700 -0.542 0.000 1.036 268 T CA 1.740 63.514 62.100 -0.544 0.000 1.148 268 T CB -0.331 68.236 68.868 -0.500 0.000 0.863 268 T HN 0.342 nan 8.240 nan 0.000 0.436 269 R N 0.867 121.230 120.500 -0.228 0.000 2.083 269 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 269 R C 2.593 178.856 176.300 -0.061 0.000 1.137 269 R CA 1.455 57.518 56.100 -0.061 0.000 0.951 269 R CB -0.097 30.227 30.300 0.042 0.000 0.851 269 R HN 0.341 nan 8.270 nan 0.000 0.434 270 R N -0.380 120.069 120.500 -0.085 0.000 2.120 270 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 270 R C 2.231 178.663 176.300 0.220 0.000 1.123 270 R CA 1.304 57.436 56.100 0.052 0.000 0.975 270 R CB -0.112 30.244 30.300 0.093 0.000 0.866 270 R HN 0.142 nan 8.270 nan 0.000 0.446 271 V N -0.106 119.776 119.914 -0.053 0.000 2.407 271 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 271 V C 1.844 177.914 176.094 -0.039 0.000 1.041 271 V CA 1.573 63.804 62.300 -0.115 0.000 1.040 271 V CB -0.570 30.930 31.823 -0.540 0.000 0.671 271 V HN 0.391 nan 8.190 nan 0.000 0.455 272 H N -0.329 118.620 119.070 -0.202 0.000 2.390 272 H HA -0.172 4.383 4.556 -0.001 0.000 0.298 272 H C 2.309 177.528 175.328 -0.181 0.000 1.106 272 H CA 1.474 57.324 56.048 -0.330 0.000 1.297 272 H CB -0.061 29.638 29.762 -0.106 0.000 1.375 272 H HN 0.285 nan 8.280 nan 0.000 0.509 273 L N 0.678 121.954 121.223 0.089 0.000 2.187 273 L HA -0.165 4.174 4.340 -0.000 0.000 0.213 273 L C 1.634 178.531 176.870 0.046 0.000 1.100 273 L CA 0.912 55.791 54.840 0.065 0.000 0.765 273 L CB -0.062 42.026 42.059 0.048 0.000 0.904 273 L HN 0.333 nan 8.230 nan 0.000 0.437 274 E N -0.108 120.135 120.200 0.072 0.000 2.465 274 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 274 E C 1.307 177.934 176.600 0.044 0.000 1.053 274 E CA 0.661 57.104 56.400 0.071 0.000 0.869 274 E CB 0.452 30.267 29.700 0.191 0.000 0.977 274 E HN 0.436 nan 8.360 nan 0.000 0.483 275 G N 1.775 110.551 108.800 -0.039 0.000 2.147 275 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 275 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 275 G C 0.225 175.059 174.900 -0.109 0.000 1.005 275 G CA 0.159 45.258 45.100 -0.002 0.000 0.713 275 G HN 0.271 nan 8.290 nan 0.000 0.515 276 I N -0.622 119.738 120.570 -0.351 0.000 2.404 276 I HA 0.577 4.747 4.170 -0.000 0.000 0.293 276 I C 0.461 176.316 176.117 -0.437 0.000 0.992 276 I CA -0.976 60.203 61.300 -0.201 0.000 1.149 276 I CB 1.271 39.254 38.000 -0.027 0.000 1.315 276 I HN -0.034 nan 8.210 nan 0.000 0.446 277 F N 2.968 123.051 119.950 0.222 0.000 2.798 277 F HA 0.306 4.832 4.527 -0.001 0.000 0.328 277 F C 0.383 176.389 175.800 0.343 0.000 1.098 277 F CA -0.312 57.868 58.000 0.300 0.000 1.172 277 F CB 0.513 39.628 39.000 0.191 0.000 1.072 277 F HN 0.374 nan 8.300 nan 0.000 0.555 278 Q N 0.617 120.637 119.800 0.365 0.000 2.413 278 Q HA 0.844 5.184 4.340 -0.000 0.000 0.276 278 Q C -0.842 175.290 176.000 0.221 0.000 1.099 278 Q CA -0.701 55.310 55.803 0.347 0.000 0.814 278 Q CB 2.674 31.560 28.738 0.247 0.000 1.379 278 Q HN 0.135 nan 8.270 nan 0.000 0.436 279 A N 0.575 123.567 122.820 0.286 0.000 2.556 279 A HA 0.848 5.168 4.320 -0.000 0.000 0.294 279 A C -1.620 176.139 177.584 0.291 0.000 1.091 279 A CA -0.678 51.485 52.037 0.210 0.000 0.704 279 A CB 1.777 20.847 19.000 0.117 0.000 1.300 279 A HN 0.499 nan 8.150 nan 0.000 0.406 280 V N 1.854 121.905 119.914 0.227 0.000 2.680 280 V HA 0.911 5.031 4.120 -0.000 0.000 0.309 280 V C -1.493 174.764 176.094 0.271 0.000 1.052 280 V CA -0.508 61.905 62.300 0.189 0.000 0.908 280 V CB 1.547 33.433 31.823 0.106 0.000 1.001 280 V HN 1.329 nan 8.190 nan 0.000 0.431 281 Y N 1.985 122.343 120.300 0.097 0.000 2.609 281 Y HA 0.844 5.395 4.550 0.002 0.000 0.336 281 Y C -0.488 175.431 175.900 0.032 0.000 1.129 281 Y CA -0.585 57.545 58.100 0.052 0.000 1.040 281 Y CB 1.583 40.087 38.460 0.073 0.000 1.310 281 Y HN 0.697 nan 8.280 nan 0.000 0.460 282 T N -0.264 114.319 114.554 0.048 0.000 2.908 282 T HA 0.974 5.324 4.350 -0.000 0.000 0.290 282 T C -0.699 174.087 174.700 0.143 0.000 1.034 282 T CA -0.320 61.718 62.100 -0.103 0.000 1.010 282 T CB 1.764 70.381 68.868 -0.418 0.000 1.068 282 T HN 1.616 nan 8.240 nan 0.000 0.481 283 A N 0.410 123.345 122.820 0.192 0.000 2.606 283 A HA 0.823 5.143 4.320 -0.000 0.000 0.293 283 A C 0.806 178.501 177.584 0.185 0.000 1.082 283 A CA -0.500 51.667 52.037 0.218 0.000 0.685 283 A CB 1.000 20.160 19.000 0.267 0.000 1.284 283 A HN 1.279 nan 8.150 nan 0.000 0.408 284 G N -0.349 108.545 108.800 0.157 0.000 2.920 284 G HA2 0.398 4.357 3.960 -0.000 0.000 0.208 284 G HA3 0.398 4.357 3.960 -0.000 0.000 0.208 284 G C 0.529 175.509 174.900 0.134 0.000 1.159 284 G CA 1.101 46.289 45.100 0.146 0.000 0.784 284 G HN 1.676 nan 8.290 nan 0.000 0.535 285 V N -2.128 117.876 119.914 0.151 0.000 2.850 285 V HA 0.709 4.829 4.120 -0.000 0.000 0.315 285 V C -0.033 176.176 176.094 0.191 0.000 1.064 285 V CA -1.369 61.020 62.300 0.148 0.000 0.979 285 V CB 1.886 33.791 31.823 0.137 0.000 1.039 285 V HN -0.151 nan 8.190 nan 0.000 0.452 286 V N 4.496 124.517 119.914 0.179 0.000 2.432 286 V HA 0.471 4.591 4.120 -0.000 0.000 0.271 286 V C 0.100 176.283 176.094 0.149 0.000 1.046 286 V CA 0.062 62.480 62.300 0.196 0.000 0.945 286 V CB 0.383 32.303 31.823 0.162 0.000 0.992 286 V HN 0.743 nan 8.190 nan 0.000 0.471 287 L N 5.968 127.196 121.223 0.007 0.000 2.327 287 L HA 0.590 4.929 4.340 -0.000 0.000 0.258 287 L C -2.728 173.874 176.870 -0.447 0.000 1.024 287 L CA -2.328 52.216 54.840 -0.493 0.000 0.825 287 L CB 2.586 44.063 42.059 -0.969 0.000 1.386 287 L HN 0.329 nan 8.230 nan 0.000 0.417 288 P HA 0.143 nan 4.420 nan 0.000 0.271 288 P C -1.357 175.781 177.300 -0.270 0.000 1.226 288 P CA -0.079 62.807 63.100 -0.357 0.000 0.765 288 P CB 0.519 32.017 31.700 -0.337 0.000 0.835 289 K N 4.688 125.086 120.400 -0.005 0.000 2.507 289 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 289 K C -2.990 173.684 176.600 0.122 0.000 0.943 289 K CA -2.433 53.889 56.287 0.058 0.000 0.794 289 K CB 1.756 34.254 32.500 -0.003 0.000 1.188 289 K HN 0.111 nan 8.250 nan 0.000 0.428 290 P HA -0.057 nan 4.420 nan 0.000 0.268 290 P C 0.229 177.430 177.300 -0.167 0.000 1.204 290 P CA -0.327 62.566 63.100 -0.346 0.000 0.768 290 P CB 1.110 32.608 31.700 -0.338 0.000 0.842 291 V N 2.553 122.364 119.914 -0.171 0.000 3.235 291 V HA 0.320 4.440 4.120 -0.000 0.000 0.259 291 V C 0.647 176.701 176.094 -0.067 0.000 1.133 291 V CA 1.528 63.796 62.300 -0.054 0.000 1.128 291 V CB -0.498 31.329 31.823 0.008 0.000 0.757 291 V HN 0.743 nan 8.190 nan 0.000 0.469 292 G N -1.178 107.551 108.800 -0.117 0.000 2.732 292 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 292 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 292 G C -1.181 173.665 174.900 -0.090 0.000 1.448 292 G CA -0.226 44.804 45.100 -0.115 0.000 0.911 292 G HN 0.015 nan 8.290 nan 0.000 0.528 293 T N 0.482 114.995 114.554 -0.069 0.000 2.840 293 T HA 0.553 4.902 4.350 -0.000 0.000 0.287 293 T C -0.456 174.233 174.700 -0.018 0.000 0.991 293 T CA -0.263 61.818 62.100 -0.031 0.000 0.964 293 T CB 0.921 69.772 68.868 -0.028 0.000 0.954 293 T HN 0.694 nan 8.240 nan 0.000 0.438 294 C N 2.851 122.162 119.300 0.019 0.000 2.562 294 C HA 0.764 5.223 4.460 -0.000 0.000 0.332 294 C C 0.002 175.000 174.990 0.013 0.000 1.201 294 C CA -1.144 57.873 59.018 -0.003 0.000 1.803 294 C CB 1.350 29.087 27.740 -0.006 0.000 2.328 294 C HN 0.705 nan 8.230 nan 0.000 0.500 295 R N 0.549 121.074 120.500 0.042 0.000 2.599 295 R HA 0.411 4.751 4.340 -0.000 0.000 0.295 295 R C -1.488 174.892 176.300 0.134 0.000 0.963 295 R CA -0.438 55.719 56.100 0.096 0.000 0.883 295 R CB 1.268 31.654 30.300 0.143 0.000 1.171 295 R HN 0.736 nan 8.270 nan 0.000 0.450 296 Y N 1.311 121.683 120.300 0.121 0.000 2.359 296 Y HA 0.095 4.646 4.550 0.002 0.000 0.330 296 Y C 0.085 175.927 175.900 -0.096 0.000 1.143 296 Y CA 0.523 58.686 58.100 0.106 0.000 1.318 296 Y CB 0.705 39.247 38.460 0.137 0.000 1.234 296 Y HN 0.401 nan 8.280 nan 0.000 0.522 297 W N 2.479 123.708 121.300 -0.119 0.000 2.781 297 W HA 0.477 5.121 4.660 -0.028 0.000 0.345 297 W C -0.893 175.536 176.519 -0.151 0.000 1.085 297 W CA -0.741 56.488 57.345 -0.193 0.000 1.198 297 W CB 1.054 30.526 29.460 0.020 0.000 1.423 297 W HN 0.379 nan 8.180 nan 0.000 0.532 298 H N 1.845 121.245 119.070 0.550 0.000 2.600 298 H HA 0.442 5.001 4.556 0.006 0.000 0.357 298 H C -0.679 174.685 175.328 0.060 0.000 1.106 298 H CA -1.021 55.211 56.048 0.307 0.000 1.193 298 H CB 2.187 32.110 29.762 0.268 0.000 1.594 298 H HN 0.064 nan 8.280 nan 0.000 0.526 299 R N 1.962 122.335 120.500 -0.213 0.000 2.288 299 R HA 0.168 4.508 4.340 -0.000 0.000 0.326 299 R C -0.320 175.721 176.300 -0.432 0.000 0.959 299 R CA -0.400 55.333 56.100 -0.613 0.000 0.834 299 R CB 1.169 30.646 30.300 -1.371 0.000 1.157 299 R HN 0.651 nan 8.270 nan 0.000 0.470 300 S N 3.789 119.139 115.700 -0.582 0.000 2.537 300 S HA 0.115 4.584 4.470 -0.000 0.000 0.286 300 S C 1.373 175.692 174.600 -0.469 0.000 1.299 300 S CA -0.083 57.747 58.200 -0.617 0.000 1.067 300 S CB 0.344 62.926 63.200 -1.028 0.000 0.864 300 S HN 0.641 nan 8.310 nan 0.000 0.494 301 L N 3.566 124.616 121.223 -0.288 0.000 2.577 301 L HA 0.368 4.708 4.340 -0.000 0.000 0.225 301 L C 0.780 177.579 176.870 -0.118 0.000 1.053 301 L CA -0.033 54.704 54.840 -0.173 0.000 0.866 301 L CB -0.042 41.943 42.059 -0.124 0.000 1.132 301 L HN 0.494 nan 8.230 nan 0.000 0.486 302 N N 0.580 119.196 118.700 -0.140 0.000 2.844 302 N HA 0.184 4.924 4.740 -0.000 0.000 0.268 302 N C -2.018 173.430 175.510 -0.103 0.000 1.574 302 N CA -1.984 51.006 53.050 -0.100 0.000 0.838 302 N CB 1.008 39.431 38.487 -0.107 0.000 1.177 302 N HN -0.124 nan 8.380 nan 0.000 0.495 303 P HA -0.144 nan 4.420 nan 0.000 0.218 303 P C 1.390 178.687 177.300 -0.006 0.000 1.149 303 P CA 0.787 63.870 63.100 -0.028 0.000 0.817 303 P CB 0.655 32.418 31.700 0.105 0.000 0.785 304 R N 0.737 121.237 120.500 -0.000 0.000 2.083 304 R HA -0.159 4.180 4.340 -0.000 0.000 0.237 304 R C 2.448 178.732 176.300 -0.027 0.000 1.137 304 R CA 1.871 57.976 56.100 0.007 0.000 0.951 304 R CB -0.364 29.947 30.300 0.018 0.000 0.851 304 R HN 0.069 nan 8.270 nan 0.000 0.434 305 K N 0.470 120.816 120.400 -0.088 0.000 2.057 305 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 305 K C 2.148 178.631 176.600 -0.195 0.000 1.050 305 K CA 1.185 57.342 56.287 -0.218 0.000 0.935 305 K CB -0.074 32.259 32.500 -0.279 0.000 0.715 305 K HN 0.188 nan 8.250 nan 0.000 0.439 306 L N 0.731 121.876 121.223 -0.130 0.000 2.093 306 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 306 L C 2.379 179.285 176.870 0.059 0.000 1.085 306 L CA 0.990 55.795 54.840 -0.059 0.000 0.755 306 L CB -0.316 41.710 42.059 -0.056 0.000 0.904 306 L HN 0.233 nan 8.230 nan 0.000 0.435 307 I N -0.518 120.078 120.570 0.043 0.000 2.286 307 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 307 I C 2.857 179.029 176.117 0.091 0.000 1.104 307 I CA 1.137 62.484 61.300 0.079 0.000 1.397 307 I CB -0.244 37.797 38.000 0.069 0.000 1.072 307 I HN 0.156 nan 8.210 nan 0.000 0.417 308 E N 0.539 120.776 120.200 0.062 0.000 2.085 308 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 308 E C 2.030 178.722 176.600 0.152 0.000 0.994 308 E CA 1.587 58.050 56.400 0.105 0.000 0.801 308 E CB -0.433 29.329 29.700 0.104 0.000 0.743 308 E HN 0.534 nan 8.360 nan 0.000 0.453 309 V N -2.100 117.859 119.914 0.075 0.000 3.623 309 V HA 0.260 4.380 4.120 -0.000 0.000 0.271 309 V C 0.611 176.872 176.094 0.280 0.000 1.248 309 V CA 0.624 63.006 62.300 0.138 0.000 1.156 309 V CB -0.546 31.294 31.823 0.028 0.000 0.870 309 V HN 0.322 nan 8.190 nan 0.000 0.453 310 K N -1.172 119.369 120.400 0.235 0.000 3.160 310 K HA -0.306 4.013 4.320 -0.000 0.000 0.280 310 K C 0.460 177.262 176.600 0.336 0.000 1.154 310 K CA 1.360 57.784 56.287 0.229 0.000 0.822 310 K CB -2.917 29.674 32.500 0.152 0.000 1.239 310 K HN 0.647 nan 8.250 nan 0.000 0.489 311 F N 1.785 121.864 119.950 0.215 0.000 2.206 311 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 311 F C 1.306 177.089 175.800 -0.027 0.000 1.090 311 F CA 1.340 59.352 58.000 0.021 0.000 1.323 311 F CB 0.352 39.138 39.000 -0.357 0.000 1.028 311 F HN 0.204 nan 8.300 nan 0.000 0.492 312 S N -0.262 115.492 115.700 0.091 0.000 2.671 312 S HA 0.452 4.922 4.470 -0.000 0.000 0.299 312 S C -1.068 173.584 174.600 0.086 0.000 1.116 312 S CA -0.715 57.479 58.200 -0.009 0.000 0.912 312 S CB 1.779 64.987 63.200 0.013 0.000 1.130 312 S HN 0.442 nan 8.310 nan 0.000 0.501 313 H N -0.400 118.681 119.070 0.019 0.000 2.747 313 H HA 0.531 5.086 4.556 -0.001 0.000 0.371 313 H C -0.966 174.391 175.328 0.048 0.000 1.161 313 H CA -1.132 54.935 56.048 0.033 0.000 1.167 313 H CB 0.708 30.479 29.762 0.015 0.000 1.732 313 H HN 0.578 nan 8.280 nan 0.000 0.544 314 L N 2.097 123.390 121.223 0.116 0.000 2.559 314 L HA -0.041 4.299 4.340 -0.000 0.000 0.274 314 L C 1.147 178.075 176.870 0.096 0.000 1.205 314 L CA 0.191 55.074 54.840 0.072 0.000 0.907 314 L CB 0.605 42.713 42.059 0.082 0.000 1.153 314 L HN 0.641 nan 8.230 nan 0.000 0.490 315 S N 2.785 118.496 115.700 0.018 0.000 2.566 315 S HA 0.027 4.497 4.470 -0.000 0.000 0.280 315 S C 1.517 176.159 174.600 0.071 0.000 1.343 315 S CA -0.594 57.630 58.200 0.040 0.000 1.036 315 S CB 0.648 63.850 63.200 0.002 0.000 0.866 315 S HN 0.546 nan 8.310 nan 0.000 0.526 316 R N 2.774 123.322 120.500 0.079 0.000 2.096 316 R HA -0.142 4.197 4.340 -0.000 0.000 0.240 316 R C 1.958 178.280 176.300 0.037 0.000 1.139 316 R CA 2.143 58.279 56.100 0.060 0.000 0.952 316 R CB -1.811 28.519 30.300 0.050 0.000 0.854 316 R HN 0.849 nan 8.270 nan 0.000 0.436 317 N N 0.217 118.932 118.700 0.025 0.000 2.251 317 N HA 0.232 4.971 4.740 -0.000 0.000 0.217 317 N C 0.343 175.857 175.510 0.007 0.000 1.124 317 N CA 0.092 53.150 53.050 0.014 0.000 0.843 317 N CB 0.173 38.665 38.487 0.009 0.000 1.024 317 N HN 0.064 nan 8.380 nan 0.000 0.501 318 M N 1.543 121.149 119.600 0.010 0.000 2.311 318 M HA 0.298 4.778 4.480 -0.000 0.000 0.325 318 M C 0.129 176.435 176.300 0.010 0.000 1.061 318 M CA -0.695 54.605 55.300 -0.000 0.000 0.957 318 M CB 2.155 34.746 32.600 -0.015 0.000 1.646 318 M HN 0.354 nan 8.290 nan 0.000 0.434 319 T N -0.689 113.869 114.554 0.005 0.000 2.788 319 T HA 0.255 4.605 4.350 -0.000 0.000 0.280 319 T C 0.846 175.555 174.700 0.015 0.000 0.984 319 T CA -0.716 61.392 62.100 0.013 0.000 0.972 319 T CB 1.016 69.889 68.868 0.008 0.000 1.039 319 T HN 0.736 nan 8.240 nan 0.000 0.530 320 M N 0.271 119.885 119.600 0.024 0.000 2.117 320 M HA -0.066 4.413 4.480 -0.000 0.000 0.262 320 M C 2.517 178.829 176.300 0.021 0.000 1.065 320 M CA 1.775 57.093 55.300 0.030 0.000 1.114 320 M CB -1.090 31.530 32.600 0.035 0.000 1.361 320 M HN 0.873 nan 8.290 nan 0.000 0.408 321 Q N -0.627 119.181 119.800 0.012 0.000 2.061 321 Q HA -0.279 4.060 4.340 -0.000 0.000 0.204 321 Q C 2.176 178.171 176.000 -0.008 0.000 0.984 321 Q CA 2.152 57.958 55.803 0.005 0.000 0.846 321 Q CB -0.216 28.524 28.738 0.003 0.000 0.902 321 Q HN 0.468 nan 8.270 nan 0.000 0.421 322 R N -0.231 120.259 120.500 -0.016 0.000 2.096 322 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 322 R C 1.956 178.215 176.300 -0.068 0.000 1.127 322 R CA 2.346 58.422 56.100 -0.039 0.000 0.968 322 R CB -0.781 29.497 30.300 -0.037 0.000 0.861 322 R HN 0.261 nan 8.270 nan 0.000 0.440 323 T N 0.564 115.092 114.554 -0.043 0.000 2.737 323 T HA -0.083 4.266 4.350 -0.000 0.000 0.265 323 T C 1.817 176.515 174.700 -0.004 0.000 1.038 323 T CA 1.691 63.763 62.100 -0.048 0.000 1.144 323 T CB -0.152 68.746 68.868 0.051 0.000 0.866 323 T HN 0.201 nan 8.240 nan 0.000 0.434 324 M N 0.744 120.365 119.600 0.036 0.000 2.159 324 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 324 M C 2.476 178.784 176.300 0.014 0.000 1.063 324 M CA 1.414 56.745 55.300 0.052 0.000 1.110 324 M CB -0.297 32.324 32.600 0.036 0.000 1.374 324 M HN 0.126 nan 8.290 nan 0.000 0.411 325 K N 0.838 121.222 120.400 -0.027 0.000 2.001 325 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 325 K C 1.975 178.523 176.600 -0.087 0.000 1.048 325 K CA 1.342 57.602 56.287 -0.045 0.000 0.932 325 K CB -0.339 32.133 32.500 -0.047 0.000 0.715 325 K HN 0.182 nan 8.250 nan 0.000 0.437 326 L N 0.761 121.878 121.223 -0.176 0.000 2.021 326 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 326 L C 1.731 178.418 176.870 -0.306 0.000 1.074 326 L CA 1.840 56.488 54.840 -0.319 0.000 0.760 326 L CB -0.483 41.237 42.059 -0.565 0.000 0.889 326 L HN 0.242 nan 8.230 nan 0.000 0.433 327 Y N -0.797 119.482 120.300 -0.035 0.000 2.466 327 Y HA 0.238 4.785 4.550 -0.004 0.000 0.272 327 Y C 1.260 177.124 175.900 -0.059 0.000 1.169 327 Y CA -0.406 57.663 58.100 -0.052 0.000 1.285 327 Y CB -0.465 37.961 38.460 -0.057 0.000 1.078 327 Y HN 0.122 nan 8.280 nan 0.000 0.523 328 R N 1.177 121.713 120.500 0.061 0.000 2.623 328 R HA 0.288 4.628 4.340 -0.000 0.000 0.271 328 R C -1.029 175.272 176.300 0.002 0.000 1.043 328 R CA 0.204 56.318 56.100 0.023 0.000 1.083 328 R CB 0.164 30.465 30.300 0.003 0.000 0.974 328 R HN 0.179 nan 8.270 nan 0.000 0.436 329 L N 4.920 126.135 121.223 -0.014 0.000 2.323 329 L HA 0.522 4.861 4.340 -0.000 0.000 0.265 329 L C -1.901 174.948 176.870 -0.035 0.000 1.012 329 L CA -2.445 52.374 54.840 -0.035 0.000 0.820 329 L CB 1.865 43.888 42.059 -0.060 0.000 1.334 329 L HN 0.602 nan 8.230 nan 0.000 0.427 330 P HA 0.039 nan 4.420 nan 0.000 0.267 330 P C -0.030 177.249 177.300 -0.036 0.000 1.201 330 P CA -0.064 63.015 63.100 -0.036 0.000 0.775 330 P CB 0.581 32.257 31.700 -0.041 0.000 0.854 331 E N -0.613 119.571 120.200 -0.026 0.000 2.285 331 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 331 E C 0.327 176.914 176.600 -0.022 0.000 0.997 331 E CA 0.785 57.172 56.400 -0.021 0.000 0.845 331 E CB 0.099 29.791 29.700 -0.012 0.000 0.782 331 E HN 0.630 nan 8.360 nan 0.000 0.491 332 T N -1.161 113.378 114.554 -0.026 0.000 2.903 332 T HA 0.444 4.794 4.350 -0.000 0.000 0.299 332 T C -2.917 171.759 174.700 -0.040 0.000 1.093 332 T CA -2.323 59.762 62.100 -0.026 0.000 1.002 332 T CB 1.903 70.766 68.868 -0.009 0.000 1.127 332 T HN -0.308 nan 8.240 nan 0.000 0.488 333 P HA 0.256 nan 4.420 nan 0.000 0.270 333 P C 0.372 177.649 177.300 -0.039 0.000 1.223 333 P CA -0.630 62.431 63.100 -0.065 0.000 0.785 333 P CB 0.688 32.338 31.700 -0.083 0.000 0.923 334 K N -1.054 119.321 120.400 -0.042 0.000 2.348 334 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 334 K C 0.096 176.686 176.600 -0.017 0.000 1.052 334 K CA 0.129 56.400 56.287 -0.027 0.000 1.004 334 K CB -0.421 32.060 32.500 -0.031 0.000 0.873 334 K HN 0.173 nan 8.250 nan 0.000 0.523 335 T N 2.630 117.173 114.554 -0.018 0.000 2.867 335 T HA 0.239 4.589 4.350 -0.000 0.000 0.297 335 T C 0.099 174.807 174.700 0.014 0.000 0.989 335 T CA -0.100 61.998 62.100 -0.004 0.000 1.159 335 T CB 0.956 69.822 68.868 -0.003 0.000 0.928 335 T HN 0.376 nan 8.240 nan 0.000 0.538 336 A N 2.961 125.790 122.820 0.015 0.000 2.524 336 A HA 0.496 4.816 4.320 -0.000 0.000 0.250 336 A C 1.595 179.201 177.584 0.035 0.000 1.078 336 A CA 0.153 52.203 52.037 0.023 0.000 0.761 336 A CB -0.803 18.207 19.000 0.018 0.000 1.012 336 A HN 1.631 nan 8.150 nan 0.000 0.500 337 G N 1.022 109.848 108.800 0.043 0.000 2.143 337 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.249 337 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.249 337 G C 0.078 175.024 174.900 0.078 0.000 0.981 337 G CA 0.284 45.415 45.100 0.053 0.000 0.665 337 G HN 1.370 nan 8.290 nan 0.000 0.528 338 L N 1.169 122.448 121.223 0.092 0.000 2.455 338 L HA 0.714 5.053 4.340 -0.000 0.000 0.272 338 L C 0.790 177.783 176.870 0.205 0.000 1.174 338 L CA 0.358 55.289 54.840 0.152 0.000 0.869 338 L CB 0.343 42.478 42.059 0.127 0.000 1.130 338 L HN 0.595 nan 8.230 nan 0.000 0.474 339 R N 3.120 123.772 120.500 0.255 0.000 2.716 339 R HA 0.654 4.994 4.340 -0.000 0.000 0.271 339 R C -2.942 173.355 176.300 -0.005 0.000 1.028 339 R CA -1.961 54.250 56.100 0.185 0.000 0.883 339 R CB 0.479 30.821 30.300 0.070 0.000 1.250 339 R HN 0.226 nan 8.270 nan 0.000 0.465 340 P HA -0.038 nan 4.420 nan 0.000 0.269 340 P C -0.345 176.736 177.300 -0.365 0.000 1.209 340 P CA -0.222 62.430 63.100 -0.746 0.000 0.776 340 P CB 0.530 31.842 31.700 -0.645 0.000 0.876 341 M N 2.578 121.968 119.600 -0.350 0.000 2.250 341 M HA 0.028 4.507 4.480 -0.000 0.000 0.337 341 M C -0.053 176.115 176.300 -0.219 0.000 1.161 341 M CA 1.189 56.364 55.300 -0.208 0.000 1.088 341 M CB 0.147 32.641 32.600 -0.177 0.000 1.639 341 M HN 0.375 nan 8.290 nan 0.000 0.447 342 E N 1.875 122.029 120.200 -0.077 0.000 2.393 342 E HA 0.285 4.635 4.350 -0.000 0.000 0.265 342 E C 0.494 177.204 176.600 0.184 0.000 0.941 342 E CA -0.822 55.594 56.400 0.027 0.000 0.801 342 E CB 1.498 31.207 29.700 0.016 0.000 1.313 342 E HN 0.663 nan 8.360 nan 0.000 0.435 343 T N 0.924 115.648 114.554 0.284 0.000 2.699 343 T HA -0.229 4.120 4.350 -0.000 0.000 0.268 343 T C 1.606 176.351 174.700 0.076 0.000 1.036 343 T CA 1.966 64.165 62.100 0.166 0.000 1.147 343 T CB -0.231 68.672 68.868 0.058 0.000 0.862 343 T HN 0.488 nan 8.240 nan 0.000 0.446 344 K N 1.060 121.494 120.400 0.057 0.000 2.360 344 K HA -0.108 4.211 4.320 -0.000 0.000 0.201 344 K C 1.075 177.693 176.600 0.029 0.000 1.046 344 K CA 1.531 57.837 56.287 0.032 0.000 0.945 344 K CB -0.042 32.473 32.500 0.025 0.000 0.750 344 K HN 0.237 nan 8.250 nan 0.000 0.464 345 D N 1.037 121.457 120.400 0.034 0.000 2.349 345 D HA 0.068 4.708 4.640 -0.000 0.000 0.215 345 D C 1.798 178.102 176.300 0.007 0.000 1.016 345 D CA 0.282 54.290 54.000 0.013 0.000 0.870 345 D CB 0.030 40.825 40.800 -0.009 0.000 0.917 345 D HN 0.271 nan 8.370 nan 0.000 0.524 346 I N 1.708 122.298 120.570 0.034 0.000 2.118 346 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 346 I C -0.567 175.572 176.117 0.037 0.000 1.070 346 I CA 1.501 62.824 61.300 0.039 0.000 1.327 346 I CB -1.282 36.746 38.000 0.046 0.000 1.034 346 I HN 0.015 nan 8.210 nan 0.000 0.405 347 P HA -0.157 nan 4.420 nan 0.000 0.215 347 P C 1.979 179.329 177.300 0.083 0.000 1.157 347 P CA 1.165 64.295 63.100 0.050 0.000 0.863 347 P CB -0.007 31.710 31.700 0.027 0.000 0.787 348 V N -0.438 119.505 119.914 0.047 0.000 2.515 348 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 348 V C 2.152 178.265 176.094 0.032 0.000 1.058 348 V CA 1.609 63.937 62.300 0.046 0.000 1.064 348 V CB -0.850 30.995 31.823 0.037 0.000 0.675 348 V HN -0.111 nan 8.190 nan 0.000 0.461 349 V N 0.425 120.316 119.914 -0.037 0.000 2.343 349 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 349 V C 2.476 178.504 176.094 -0.110 0.000 1.051 349 V CA 2.423 64.600 62.300 -0.204 0.000 1.036 349 V CB -0.984 30.538 31.823 -0.501 0.000 0.654 349 V HN 0.783 nan 8.190 nan 0.000 0.451 350 H N 0.149 119.163 119.070 -0.093 0.000 2.319 350 H HA -0.231 4.325 4.556 0.001 0.000 0.299 350 H C 2.397 177.732 175.328 0.011 0.000 1.092 350 H CA 2.412 58.446 56.048 -0.025 0.000 1.302 350 H CB 0.062 29.831 29.762 0.011 0.000 1.373 350 H HN 0.524 nan 8.280 nan 0.000 0.497 351 Q N 0.403 120.218 119.800 0.025 0.000 2.030 351 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 351 Q C 2.824 178.806 176.000 -0.030 0.000 0.986 351 Q CA 1.754 57.549 55.803 -0.014 0.000 0.843 351 Q CB -0.007 28.764 28.738 0.055 0.000 0.904 351 Q HN 0.494 nan 8.270 nan 0.000 0.420 352 L N 0.222 121.466 121.223 0.035 0.000 2.012 352 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 352 L C 2.540 179.456 176.870 0.078 0.000 1.073 352 L CA 0.883 55.767 54.840 0.074 0.000 0.748 352 L CB -0.513 41.649 42.059 0.172 0.000 0.891 352 L HN 0.348 nan 8.230 nan 0.000 0.431 353 L N -0.740 120.543 121.223 0.100 0.000 2.017 353 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 353 L C 2.481 179.358 176.870 0.012 0.000 1.073 353 L CA 2.095 56.984 54.840 0.082 0.000 0.745 353 L CB -0.725 41.346 42.059 0.020 0.000 0.894 353 L HN 0.158 nan 8.230 nan 0.000 0.432 354 T N -0.370 114.109 114.554 -0.126 0.000 2.684 354 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 354 T C 2.012 176.662 174.700 -0.083 0.000 1.036 354 T CA 1.868 63.875 62.100 -0.155 0.000 1.148 354 T CB -0.232 68.464 68.868 -0.285 0.000 0.863 354 T HN 0.351 nan 8.240 nan 0.000 0.436 355 R N -0.500 119.966 120.500 -0.056 0.000 2.075 355 R HA -0.030 4.309 4.340 -0.000 0.000 0.232 355 R C 2.332 178.603 176.300 -0.048 0.000 1.126 355 R CA 1.197 57.266 56.100 -0.051 0.000 0.963 355 R CB -0.455 29.826 30.300 -0.033 0.000 0.858 355 R HN 0.419 nan 8.270 nan 0.000 0.435 356 Y N 1.473 121.704 120.300 -0.115 0.000 2.181 356 Y HA -0.157 4.392 4.550 -0.003 0.000 0.288 356 Y C 1.816 177.656 175.900 -0.099 0.000 1.146 356 Y CA 1.422 59.447 58.100 -0.125 0.000 1.164 356 Y CB -0.128 38.274 38.460 -0.097 0.000 0.982 356 Y HN -0.035 nan 8.280 nan 0.000 0.515 357 L N 0.017 121.247 121.223 0.012 0.000 2.376 357 L HA -0.175 4.165 4.340 -0.000 0.000 0.219 357 L C 2.215 179.010 176.870 -0.125 0.000 1.133 357 L CA 0.655 55.544 54.840 0.082 0.000 0.816 357 L CB -0.434 41.718 42.059 0.155 0.000 0.933 357 L HN 0.104 nan 8.230 nan 0.000 0.449 358 K N 0.774 121.036 120.400 -0.229 0.000 2.160 358 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 358 K C 1.927 178.329 176.600 -0.329 0.000 1.047 358 K CA 1.539 57.684 56.287 -0.237 0.000 0.930 358 K CB -0.379 31.999 32.500 -0.202 0.000 0.720 358 K HN 0.612 nan 8.250 nan 0.000 0.450 359 Q N -0.248 119.183 119.800 -0.616 0.000 2.437 359 Q HA -0.028 4.312 4.340 -0.000 0.000 0.210 359 Q C 0.011 175.498 176.000 -0.854 0.000 0.972 359 Q CA 0.521 55.865 55.803 -0.765 0.000 0.903 359 Q CB -0.137 28.016 28.738 -0.974 0.000 0.967 359 Q HN 0.057 nan 8.270 nan 0.000 0.486 360 F N -0.397 119.363 119.950 -0.315 0.000 2.457 360 F HA 0.342 4.864 4.527 -0.007 0.000 0.330 360 F C 1.241 176.842 175.800 -0.332 0.000 1.069 360 F CA -1.105 56.675 58.000 -0.366 0.000 1.009 360 F CB 0.694 39.551 39.000 -0.239 0.000 1.276 360 F HN -0.075 nan 8.300 nan 0.000 0.492 361 H N 0.354 119.446 119.070 0.036 0.000 2.648 361 H HA 0.298 4.852 4.556 -0.002 0.000 0.265 361 H C -0.516 174.651 175.328 -0.268 0.000 0.961 361 H CA 0.348 56.274 56.048 -0.203 0.000 1.185 361 H CB 0.929 30.394 29.762 -0.496 0.000 1.449 361 H HN 0.204 nan 8.280 nan 0.000 0.523 362 L N 2.054 123.248 121.223 -0.049 0.000 2.457 362 L HA 0.394 4.734 4.340 -0.000 0.000 0.266 362 L C -0.398 176.473 176.870 0.003 0.000 0.979 362 L CA -0.282 54.519 54.840 -0.065 0.000 0.857 362 L CB 1.394 43.373 42.059 -0.133 0.000 1.213 362 L HN 0.124 nan 8.230 nan 0.000 0.418 363 T N 2.503 117.103 114.554 0.076 0.000 2.883 363 T HA 0.772 5.122 4.350 -0.000 0.000 0.301 363 T C -3.137 171.627 174.700 0.106 0.000 1.158 363 T CA -1.847 60.321 62.100 0.112 0.000 1.007 363 T CB 2.137 71.096 68.868 0.151 0.000 1.186 363 T HN 0.373 nan 8.240 nan 0.000 0.499 364 P HA 0.478 nan 4.420 nan 0.000 0.281 364 P C -0.943 176.396 177.300 0.064 0.000 1.249 364 P CA -0.612 62.531 63.100 0.072 0.000 0.810 364 P CB 1.119 32.839 31.700 0.033 0.000 1.008 365 V N 3.626 123.590 119.914 0.083 0.000 2.304 365 V HA 0.309 4.428 4.120 -0.000 0.000 0.278 365 V C 0.469 176.637 176.094 0.123 0.000 1.018 365 V CA -0.192 62.155 62.300 0.078 0.000 0.814 365 V CB 0.441 32.310 31.823 0.078 0.000 1.021 365 V HN 0.498 nan 8.190 nan 0.000 0.440 366 M N 3.725 123.413 119.600 0.148 0.000 2.300 366 M HA 0.438 4.918 4.480 -0.000 0.000 0.348 366 M C 0.635 177.124 176.300 0.314 0.000 1.151 366 M CA -0.205 55.239 55.300 0.240 0.000 1.046 366 M CB 2.034 34.813 32.600 0.298 0.000 1.647 366 M HN 0.714 nan 8.290 nan 0.000 0.451 367 S N 1.356 117.197 115.700 0.235 0.000 2.608 367 S HA 0.069 4.539 4.470 -0.000 0.000 0.261 367 S C 0.751 175.381 174.600 0.050 0.000 1.314 367 S CA -0.434 57.847 58.200 0.134 0.000 0.992 367 S CB 1.070 64.309 63.200 0.066 0.000 0.935 367 S HN 0.859 nan 8.310 nan 0.000 0.564 368 Q N -0.032 119.609 119.800 -0.265 0.000 2.119 368 Q HA -0.135 4.204 4.340 -0.000 0.000 0.201 368 Q C 1.718 177.697 176.000 -0.035 0.000 0.972 368 Q CA 1.378 57.007 55.803 -0.289 0.000 0.847 368 Q CB -0.101 28.416 28.738 -0.368 0.000 0.903 368 Q HN 0.750 nan 8.270 nan 0.000 0.433 369 E N 0.622 120.810 120.200 -0.020 0.000 2.077 369 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 369 E C 1.763 178.399 176.600 0.060 0.000 0.989 369 E CA 1.183 57.590 56.400 0.011 0.000 0.800 369 E CB -0.022 29.673 29.700 -0.009 0.000 0.746 369 E HN 0.511 nan 8.360 nan 0.000 0.452 370 E N 0.268 120.531 120.200 0.105 0.000 2.110 370 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 370 E C 2.216 179.008 176.600 0.321 0.000 0.988 370 E CA 0.865 57.365 56.400 0.167 0.000 0.804 370 E CB 0.067 29.940 29.700 0.289 0.000 0.745 370 E HN 0.002 nan 8.360 nan 0.000 0.458 371 V N 1.422 121.564 119.914 0.381 0.000 2.343 371 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 371 V C 2.372 178.750 176.094 0.473 0.000 1.051 371 V CA 2.144 64.766 62.300 0.536 0.000 1.036 371 V CB -0.445 31.624 31.823 0.409 0.000 0.654 371 V HN 0.322 nan 8.190 nan 0.000 0.451 372 E N -0.267 120.091 120.200 0.263 0.000 2.038 372 E HA -0.342 4.007 4.350 -0.000 0.000 0.195 372 E C 2.186 178.913 176.600 0.212 0.000 1.000 372 E CA 2.106 58.626 56.400 0.200 0.000 0.803 372 E CB -0.270 29.468 29.700 0.063 0.000 0.750 372 E HN 0.796 nan 8.360 nan 0.000 0.448 373 H N -1.122 117.961 119.070 0.021 0.000 2.319 373 H HA -0.145 4.411 4.556 -0.001 0.000 0.299 373 H C 1.564 176.916 175.328 0.039 0.000 1.092 373 H CA 2.495 58.466 56.048 -0.129 0.000 1.302 373 H CB -0.344 29.109 29.762 -0.515 0.000 1.373 373 H HN 0.289 nan 8.280 nan 0.000 0.497 374 W N -1.339 120.127 121.300 0.277 0.000 2.584 374 W HA 0.038 4.700 4.660 0.003 0.000 0.264 374 W C 1.117 177.677 176.519 0.068 0.000 1.264 374 W CA 0.075 57.513 57.345 0.155 0.000 1.306 374 W CB 0.174 29.600 29.460 -0.057 0.000 1.110 374 W HN 0.158 nan 8.180 nan 0.000 0.606 375 F N -3.573 116.713 119.950 0.561 0.000 2.711 375 F HA 0.197 4.723 4.527 -0.002 0.000 0.296 375 F C 0.633 176.531 175.800 0.164 0.000 1.096 375 F CA -0.836 57.379 58.000 0.359 0.000 1.280 375 F CB -0.889 38.224 39.000 0.189 0.000 1.060 375 F HN -0.375 nan 8.300 nan 0.000 0.608 376 Y N 4.619 125.031 120.300 0.187 0.000 2.729 376 Y HA 0.146 4.696 4.550 -0.000 0.000 0.331 376 Y C -2.322 173.545 175.900 -0.054 0.000 1.208 376 Y CA -3.005 55.118 58.100 0.039 0.000 1.521 376 Y CB 0.074 38.541 38.460 0.011 0.000 1.233 376 Y HN -0.162 nan 8.280 nan 0.000 0.539 377 P HA 0.046 nan 4.420 nan 0.000 0.268 377 P C -1.421 175.680 177.300 -0.331 0.000 1.204 377 P CA 0.373 63.225 63.100 -0.414 0.000 0.768 377 P CB 0.441 31.850 31.700 -0.486 0.000 0.842 378 Q N 1.431 121.063 119.800 -0.279 0.000 2.292 378 Q HA 0.204 4.544 4.340 -0.000 0.000 0.270 378 Q C -0.513 175.376 176.000 -0.185 0.000 1.024 378 Q CA -0.708 54.962 55.803 -0.220 0.000 0.768 378 Q CB 2.270 30.833 28.738 -0.292 0.000 1.250 378 Q HN 0.448 nan 8.270 nan 0.000 0.447 379 E N 2.755 122.888 120.200 -0.113 0.000 2.465 379 E HA -0.128 4.221 4.350 -0.000 0.000 0.260 379 E C -0.156 176.422 176.600 -0.036 0.000 0.980 379 E CA 0.443 56.808 56.400 -0.057 0.000 0.927 379 E CB 0.287 29.964 29.700 -0.038 0.000 0.934 379 E HN 0.573 nan 8.360 nan 0.000 0.459 380 N N 2.510 121.222 118.700 0.020 0.000 2.828 380 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 380 N C 0.220 175.787 175.510 0.095 0.000 1.044 380 N CA 1.579 54.670 53.050 0.067 0.000 0.851 380 N CB -1.144 37.361 38.487 0.029 0.000 1.136 380 N HN 0.532 nan 8.380 nan 0.000 0.572 381 I N -1.307 119.248 120.570 -0.024 0.000 3.669 381 I HA 0.284 4.453 4.170 -0.000 0.000 0.255 381 I C 0.078 175.974 176.117 -0.368 0.000 1.144 381 I CA -0.074 61.125 61.300 -0.168 0.000 1.447 381 I CB 0.530 38.229 38.000 -0.502 0.000 1.622 381 I HN 0.025 nan 8.210 nan 0.000 0.435 382 I N 0.627 120.898 120.570 -0.498 0.000 2.607 382 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 382 I C -1.910 174.034 176.117 -0.288 0.000 1.129 382 I CA -0.234 60.780 61.300 -0.477 0.000 1.042 382 I CB 1.963 39.459 38.000 -0.840 0.000 1.242 382 I HN 0.020 nan 8.210 nan 0.000 0.421 383 D N 5.456 125.681 120.400 -0.291 0.000 2.362 383 D HA 0.553 5.192 4.640 -0.000 0.000 0.247 383 D C -1.130 175.061 176.300 -0.183 0.000 1.050 383 D CA -0.194 53.612 54.000 -0.323 0.000 0.839 383 D CB 2.289 42.753 40.800 -0.560 0.000 1.283 383 D HN 0.497 nan 8.370 nan 0.000 0.477 384 T N 1.907 116.408 114.554 -0.088 0.000 2.928 384 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 384 T C -0.724 173.959 174.700 -0.028 0.000 1.000 384 T CA -0.484 61.684 62.100 0.114 0.000 0.989 384 T CB 0.767 69.732 68.868 0.162 0.000 1.005 384 T HN 0.117 nan 8.240 nan 0.000 0.442 385 F N 2.239 122.253 119.950 0.107 0.000 2.507 385 F HA 0.629 5.156 4.527 -0.000 0.000 0.325 385 F C 0.339 176.227 175.800 0.148 0.000 1.116 385 F CA -1.057 57.001 58.000 0.096 0.000 0.930 385 F CB 1.775 40.840 39.000 0.107 0.000 1.146 385 F HN 0.389 nan 8.300 nan 0.000 0.447 386 V N 1.003 121.051 119.914 0.225 0.000 2.732 386 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 386 V C -0.705 175.494 176.094 0.175 0.000 1.053 386 V CA -0.903 61.518 62.300 0.201 0.000 0.957 386 V CB 1.603 33.488 31.823 0.103 0.000 1.018 386 V HN 0.442 nan 8.190 nan 0.000 0.452 387 V N 3.105 123.106 119.914 0.146 0.000 2.333 387 V HA 0.386 4.505 4.120 -0.000 0.000 0.274 387 V C 0.246 176.388 176.094 0.080 0.000 1.028 387 V CA -0.111 62.252 62.300 0.103 0.000 0.851 387 V CB 0.796 32.667 31.823 0.080 0.000 1.000 387 V HN 1.056 nan 8.190 nan 0.000 0.456 388 E N 5.246 125.487 120.200 0.068 0.000 2.081 388 E HA 0.261 4.610 4.350 -0.000 0.000 0.276 388 E C 0.016 176.642 176.600 0.043 0.000 0.950 388 E CA -0.640 55.791 56.400 0.051 0.000 0.776 388 E CB 0.793 30.520 29.700 0.044 0.000 1.094 388 E HN 0.854 nan 8.360 nan 0.000 0.402 389 N N 3.229 121.952 118.700 0.037 0.000 2.328 389 N HA 0.046 4.786 4.740 -0.000 0.000 0.277 389 N C 0.721 176.246 175.510 0.026 0.000 1.286 389 N CA 0.277 53.345 53.050 0.031 0.000 0.949 389 N CB 0.214 38.718 38.487 0.028 0.000 1.136 389 N HN 0.330 nan 8.380 nan 0.000 0.550 390 A N -1.012 121.821 122.820 0.022 0.000 2.172 390 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 390 A C 1.134 178.728 177.584 0.017 0.000 1.154 390 A CA 0.981 53.030 52.037 0.019 0.000 0.701 390 A CB -0.900 18.110 19.000 0.016 0.000 0.789 390 A HN 0.721 nan 8.150 nan 0.000 0.465 391 N N -1.179 117.532 118.700 0.018 0.000 2.353 391 N HA 0.271 5.011 4.740 -0.000 0.000 0.185 391 N C 1.064 176.585 175.510 0.018 0.000 1.098 391 N CA 1.050 54.110 53.050 0.017 0.000 0.872 391 N CB 0.462 38.959 38.487 0.016 0.000 0.970 391 N HN 0.536 nan 8.380 nan 0.000 0.467 392 G N 0.452 109.265 108.800 0.021 0.000 2.157 392 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.248 392 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.248 392 G C -0.113 174.801 174.900 0.024 0.000 0.979 392 G CA 0.014 45.127 45.100 0.022 0.000 0.650 392 G HN 0.439 nan 8.290 nan 0.000 0.529 393 E N 0.347 120.563 120.200 0.026 0.000 2.227 393 E HA 0.502 4.852 4.350 -0.000 0.000 0.282 393 E C 0.241 176.863 176.600 0.037 0.000 1.015 393 E CA -0.715 55.702 56.400 0.029 0.000 0.823 393 E CB 1.199 30.915 29.700 0.026 0.000 1.081 393 E HN 0.086 nan 8.360 nan 0.000 0.396 394 V N 4.778 124.717 119.914 0.042 0.000 2.427 394 V HA 0.064 4.184 4.120 -0.000 0.000 0.268 394 V C 1.160 177.291 176.094 0.061 0.000 1.046 394 V CA 0.471 62.805 62.300 0.056 0.000 0.970 394 V CB 0.845 32.703 31.823 0.058 0.000 1.001 394 V HN 0.951 nan 8.190 nan 0.000 0.476 395 T N -0.548 114.044 114.554 0.063 0.000 2.975 395 T HA 0.278 4.628 4.350 -0.000 0.000 0.257 395 T C 0.207 174.933 174.700 0.042 0.000 1.003 395 T CA -0.116 62.013 62.100 0.048 0.000 0.932 395 T CB 0.403 69.293 68.868 0.037 0.000 1.087 395 T HN 0.608 nan 8.240 nan 0.000 0.512 396 D N 0.593 121.035 120.400 0.069 0.000 2.609 396 D HA 0.518 5.158 4.640 -0.000 0.000 0.239 396 D C -1.579 174.811 176.300 0.151 0.000 1.229 396 D CA -0.545 53.474 54.000 0.031 0.000 0.808 396 D CB 2.541 43.353 40.800 0.019 0.000 1.448 396 D HN 0.359 nan 8.370 nan 0.000 0.433 397 F N -0.597 119.346 119.950 -0.011 0.000 2.654 397 F HA 0.681 5.209 4.527 0.003 0.000 0.308 397 F C -2.155 173.690 175.800 0.076 0.000 1.108 397 F CA -1.219 56.802 58.000 0.036 0.000 0.957 397 F CB 0.899 39.900 39.000 0.003 0.000 1.309 397 F HN 0.208 nan 8.300 nan 0.000 0.446 398 L N 1.325 122.776 121.223 0.381 0.000 2.341 398 L HA 1.004 5.344 4.340 -0.000 0.000 0.267 398 L C -0.633 176.584 176.870 0.578 0.000 1.009 398 L CA -0.850 54.206 54.840 0.360 0.000 0.819 398 L CB 1.931 44.151 42.059 0.268 0.000 1.323 398 L HN 0.931 nan 8.230 nan 0.000 0.425 399 S N 0.919 116.990 115.700 0.618 0.000 2.541 399 S HA 0.914 5.383 4.470 -0.000 0.000 0.271 399 S C -0.990 173.995 174.600 0.642 0.000 1.133 399 S CA -0.671 57.900 58.200 0.617 0.000 0.876 399 S CB 1.372 65.150 63.200 0.962 0.000 1.105 399 S HN 1.091 nan 8.310 nan 0.000 0.470 400 F N -0.708 119.509 119.950 0.445 0.000 2.628 400 F HA 0.790 5.316 4.527 -0.001 0.000 0.309 400 F C -1.106 174.785 175.800 0.152 0.000 1.108 400 F CA -1.545 56.594 58.000 0.232 0.000 0.971 400 F CB 0.434 39.480 39.000 0.076 0.000 1.279 400 F HN 0.775 nan 8.300 nan 0.000 0.441 401 Y N -0.875 119.575 120.300 0.249 0.000 2.453 401 Y HA 0.827 5.377 4.550 -0.000 0.000 0.326 401 Y C -0.495 175.596 175.900 0.319 0.000 1.186 401 Y CA -1.433 56.765 58.100 0.163 0.000 1.200 401 Y CB 1.138 39.672 38.460 0.123 0.000 1.247 401 Y HN 0.665 nan 8.280 nan 0.000 0.482 402 T N 4.640 119.532 114.554 0.564 0.000 2.733 402 T HA 0.463 4.813 4.350 -0.000 0.000 0.294 402 T C -1.401 173.516 174.700 0.362 0.000 0.956 402 T CA -0.314 62.101 62.100 0.526 0.000 0.987 402 T CB 0.445 69.614 68.868 0.501 0.000 0.920 402 T HN 0.607 nan 8.240 nan 0.000 0.470 403 L N 7.590 128.947 121.223 0.225 0.000 2.573 403 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 403 L C -2.695 174.192 176.870 0.027 0.000 0.997 403 L CA -2.014 52.742 54.840 -0.139 0.000 0.890 403 L CB 1.573 43.297 42.059 -0.558 0.000 1.179 403 L HN 0.293 nan 8.230 nan 0.000 0.439 404 P HA 0.363 nan 4.420 nan 0.000 0.276 404 P C -0.886 176.468 177.300 0.090 0.000 1.244 404 P CA -0.278 62.859 63.100 0.062 0.000 0.801 404 P CB 1.391 33.122 31.700 0.052 0.000 1.006 405 S N -0.058 115.705 115.700 0.103 0.000 2.482 405 S HA 0.368 4.838 4.470 -0.000 0.000 0.303 405 S C -0.249 174.439 174.600 0.146 0.000 1.091 405 S CA -0.363 57.933 58.200 0.159 0.000 1.057 405 S CB 0.708 63.992 63.200 0.140 0.000 1.031 405 S HN 0.352 nan 8.310 nan 0.000 0.485 406 T N 3.422 118.071 114.554 0.158 0.000 2.916 406 T HA 0.246 4.596 4.350 -0.000 0.000 0.303 406 T C 0.221 175.036 174.700 0.191 0.000 1.025 406 T CA 0.183 62.368 62.100 0.141 0.000 1.142 406 T CB -0.149 68.783 68.868 0.107 0.000 0.947 406 T HN 0.399 nan 8.240 nan 0.000 0.544 407 I N 4.946 125.620 120.570 0.173 0.000 2.297 407 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 407 I C 0.469 176.624 176.117 0.064 0.000 1.033 407 I CA -0.836 60.561 61.300 0.162 0.000 1.253 407 I CB 0.757 38.858 38.000 0.169 0.000 1.396 407 I HN 0.361 nan 8.210 nan 0.000 0.476 408 M N 5.831 125.415 119.600 -0.028 0.000 2.238 408 M HA 0.178 4.657 4.480 -0.000 0.000 0.347 408 M C 0.783 177.085 176.300 0.004 0.000 1.173 408 M CA 0.168 55.455 55.300 -0.021 0.000 1.147 408 M CB -0.273 32.286 32.600 -0.069 0.000 1.547 408 M HN 0.595 nan 8.290 nan 0.000 0.455 409 N N 0.067 118.781 118.700 0.023 0.000 2.714 409 N HA -0.233 4.506 4.740 -0.000 0.000 0.250 409 N C -0.523 175.011 175.510 0.041 0.000 1.117 409 N CA 0.925 53.986 53.050 0.017 0.000 0.719 409 N CB -1.888 36.587 38.487 -0.019 0.000 1.081 409 N HN 0.865 nan 8.380 nan 0.000 0.557 410 H N 0.059 119.131 119.070 0.002 0.000 2.476 410 H HA 0.321 4.877 4.556 -0.000 0.000 0.328 410 H C -1.518 173.821 175.328 0.019 0.000 1.073 410 H CA -1.660 54.401 56.048 0.022 0.000 1.229 410 H CB 1.521 31.320 29.762 0.061 0.000 1.432 410 H HN -0.208 nan 8.280 nan 0.000 0.477 411 P HA -0.103 nan 4.420 nan 0.000 0.219 411 P C 0.843 178.195 177.300 0.087 0.000 1.150 411 P CA 1.531 64.638 63.100 0.012 0.000 0.814 411 P CB 0.473 32.128 31.700 -0.075 0.000 0.787 412 T N -6.773 107.912 114.554 0.218 0.000 2.964 412 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 412 T C 0.469 175.108 174.700 -0.101 0.000 1.000 412 T CA -0.054 62.057 62.100 0.019 0.000 0.992 412 T CB -0.594 68.209 68.868 -0.109 0.000 1.087 412 T HN 0.061 nan 8.240 nan 0.000 0.489 413 H N 0.940 120.081 119.070 0.118 0.000 2.504 413 H HA 0.551 5.107 4.556 0.001 0.000 0.322 413 H C 0.554 175.843 175.328 -0.064 0.000 1.055 413 H CA -0.907 55.068 56.048 -0.121 0.000 1.231 413 H CB 1.464 30.994 29.762 -0.387 0.000 1.417 413 H HN -0.097 nan 8.280 nan 0.000 0.472 414 K N 1.099 121.566 120.400 0.110 0.000 2.399 414 K HA 0.177 4.497 4.320 -0.000 0.000 0.196 414 K C 0.070 176.723 176.600 0.088 0.000 1.103 414 K CA 0.137 56.481 56.287 0.095 0.000 0.986 414 K CB 1.234 33.781 32.500 0.078 0.000 0.952 414 K HN 0.373 nan 8.250 nan 0.000 0.541 415 S N 0.450 116.193 115.700 0.072 0.000 2.546 415 S HA 0.508 4.978 4.470 -0.000 0.000 0.272 415 S C -1.744 172.857 174.600 0.002 0.000 1.140 415 S CA -0.732 57.500 58.200 0.054 0.000 0.920 415 S CB 1.104 64.333 63.200 0.048 0.000 1.083 415 S HN 0.173 nan 8.310 nan 0.000 0.476 416 L N 4.390 125.598 121.223 -0.025 0.000 2.287 416 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 416 L C -0.301 176.509 176.870 -0.100 0.000 1.022 416 L CA -0.601 54.157 54.840 -0.137 0.000 0.814 416 L CB 1.001 42.891 42.059 -0.282 0.000 1.217 416 L HN 0.706 nan 8.230 nan 0.000 0.420 417 K N 4.749 125.094 120.400 -0.091 0.000 2.267 417 K HA 0.592 4.911 4.320 -0.000 0.000 0.282 417 K C -0.847 175.826 176.600 0.121 0.000 1.078 417 K CA -0.279 56.008 56.287 0.000 0.000 0.903 417 K CB 0.974 33.411 32.500 -0.104 0.000 1.111 417 K HN 0.669 nan 8.250 nan 0.000 0.475 418 A N 3.098 126.025 122.820 0.177 0.000 2.342 418 A HA 0.759 5.079 4.320 -0.000 0.000 0.323 418 A C -1.072 176.489 177.584 -0.038 0.000 1.125 418 A CA -0.787 51.246 52.037 -0.007 0.000 0.785 418 A CB 1.584 20.484 19.000 -0.168 0.000 1.221 418 A HN 0.766 nan 8.150 nan 0.000 0.463 419 A N 1.260 123.701 122.820 -0.631 0.000 2.324 419 A HA 0.740 5.060 4.320 -0.000 0.000 0.330 419 A C -1.336 175.632 177.584 -1.027 0.000 1.165 419 A CA -0.339 51.116 52.037 -0.971 0.000 0.813 419 A CB 0.465 18.480 19.000 -1.643 0.000 1.197 419 A HN 0.764 nan 8.150 nan 0.000 0.484 420 Y N 1.152 120.938 120.300 -0.856 0.000 2.331 420 Y HA 0.402 4.952 4.550 -0.001 0.000 0.334 420 Y C 0.940 176.445 175.900 -0.658 0.000 0.960 420 Y CA -0.233 57.345 58.100 -0.871 0.000 1.130 420 Y CB 2.147 39.889 38.460 -1.197 0.000 1.164 420 Y HN 0.689 nan 8.280 nan 0.000 0.458 421 S N 3.549 119.021 115.700 -0.379 0.000 2.546 421 S HA 0.022 4.492 4.470 -0.000 0.000 0.290 421 S C 0.096 174.888 174.600 0.321 0.000 1.290 421 S CA 0.032 58.292 58.200 0.100 0.000 1.069 421 S CB 0.095 63.450 63.200 0.258 0.000 0.846 421 S HN 0.601 nan 8.310 nan 0.000 0.495 422 F N 4.671 124.782 119.950 0.269 0.000 2.393 422 F HA 0.525 5.051 4.527 -0.001 0.000 0.205 422 F C -0.654 175.198 175.800 0.086 0.000 1.104 422 F CA -0.723 57.455 58.000 0.296 0.000 1.070 422 F CB -0.195 39.138 39.000 0.555 0.000 1.368 422 F HN 0.623 nan 8.300 nan 0.000 0.607 423 Y N 1.563 122.057 120.300 0.323 0.000 2.364 423 Y HA 0.394 4.945 4.550 0.001 0.000 0.340 423 Y C -0.603 175.397 175.900 0.166 0.000 0.975 423 Y CA -0.980 57.241 58.100 0.203 0.000 1.089 423 Y CB 1.005 39.606 38.460 0.236 0.000 1.192 423 Y HN 0.131 nan 8.280 nan 0.000 0.454 424 N N 2.660 121.396 118.700 0.060 0.000 2.448 424 N HA 0.417 5.157 4.740 -0.000 0.000 0.279 424 N C -1.620 173.548 175.510 -0.571 0.000 1.025 424 N CA -0.421 52.513 53.050 -0.195 0.000 0.898 424 N CB 2.610 41.090 38.487 -0.010 0.000 1.303 424 N HN 0.264 nan 8.380 nan 0.000 0.495 425 V N 2.731 122.051 119.914 -0.991 0.000 2.409 425 V HA 0.318 4.437 4.120 -0.000 0.000 0.291 425 V C -0.510 175.200 176.094 -0.641 0.000 1.020 425 V CA -0.725 60.869 62.300 -1.176 0.000 0.848 425 V CB 0.991 32.094 31.823 -1.200 0.000 0.990 425 V HN 0.762 nan 8.190 nan 0.000 0.430 426 H N 1.197 119.952 119.070 -0.525 0.000 2.529 426 H HA 0.724 5.279 4.556 -0.001 0.000 0.348 426 H C 0.334 175.614 175.328 -0.081 0.000 1.079 426 H CA -0.067 55.854 56.048 -0.211 0.000 1.198 426 H CB 2.020 31.710 29.762 -0.120 0.000 1.521 426 H HN 0.516 nan 8.280 nan 0.000 0.514 427 T N -0.570 113.970 114.554 -0.024 0.000 2.992 427 T HA 0.086 4.436 4.350 -0.000 0.000 0.255 427 T C 0.961 175.694 174.700 0.055 0.000 0.938 427 T CA -0.100 61.998 62.100 -0.004 0.000 0.895 427 T CB 0.209 69.064 68.868 -0.020 0.000 1.221 427 T HN 0.517 nan 8.240 nan 0.000 0.512 428 Q N 0.653 120.490 119.800 0.061 0.000 2.215 428 Q HA 0.274 4.613 4.340 -0.000 0.000 0.257 428 Q C -0.127 175.902 176.000 0.048 0.000 0.792 428 Q CA 0.527 56.361 55.803 0.051 0.000 0.958 428 Q CB 1.420 30.179 28.738 0.034 0.000 1.158 428 Q HN 0.412 nan 8.270 nan 0.000 0.490 429 T N 3.889 118.473 114.554 0.051 0.000 2.799 429 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 429 T C -2.581 172.121 174.700 0.003 0.000 0.973 429 T CA -1.305 60.807 62.100 0.021 0.000 1.035 429 T CB 1.618 70.493 68.868 0.011 0.000 0.932 429 T HN -0.106 nan 8.240 nan 0.000 0.469 430 P HA 0.061 nan 4.420 nan 0.000 0.266 430 P C 0.861 178.050 177.300 -0.186 0.000 1.195 430 P CA -0.442 62.591 63.100 -0.112 0.000 0.768 430 P CB 0.486 32.139 31.700 -0.079 0.000 0.838 431 L N 4.507 125.510 121.223 -0.366 0.000 2.079 431 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 431 L C 1.851 178.578 176.870 -0.237 0.000 1.081 431 L CA 1.765 56.409 54.840 -0.327 0.000 0.752 431 L CB -1.355 40.471 42.059 -0.388 0.000 0.896 431 L HN 0.300 nan 8.230 nan 0.000 0.433 432 L N -0.387 120.741 121.223 -0.159 0.000 2.042 432 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 432 L C 1.981 178.758 176.870 -0.156 0.000 1.076 432 L CA 2.068 56.834 54.840 -0.122 0.000 0.749 432 L CB -0.934 41.096 42.059 -0.049 0.000 0.893 432 L HN 0.323 nan 8.230 nan 0.000 0.432 433 D N -0.740 119.584 120.400 -0.128 0.000 2.097 433 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 433 D C 2.369 178.588 176.300 -0.135 0.000 0.984 433 D CA 1.359 55.293 54.000 -0.110 0.000 0.826 433 D CB -0.276 40.479 40.800 -0.075 0.000 0.973 433 D HN 0.321 nan 8.370 nan 0.000 0.460 434 L N -0.011 121.125 121.223 -0.146 0.000 2.012 434 L HA -0.195 4.144 4.340 -0.000 0.000 0.210 434 L C 2.239 178.983 176.870 -0.210 0.000 1.073 434 L CA 0.933 55.690 54.840 -0.139 0.000 0.748 434 L CB -0.229 41.756 42.059 -0.123 0.000 0.891 434 L HN 0.120 nan 8.230 nan 0.000 0.431 435 M N -1.409 117.981 119.600 -0.350 0.000 2.254 435 M HA -0.141 4.339 4.480 -0.000 0.000 0.265 435 M C 2.525 178.587 176.300 -0.398 0.000 1.066 435 M CA 1.258 56.257 55.300 -0.502 0.000 1.123 435 M CB -1.376 30.598 32.600 -1.044 0.000 1.388 435 M HN 0.170 nan 8.290 nan 0.000 0.425 436 S N 0.718 116.249 115.700 -0.281 0.000 2.370 436 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 436 S C 1.485 175.952 174.600 -0.221 0.000 1.033 436 S CA 1.648 59.722 58.200 -0.211 0.000 1.011 436 S CB -0.113 63.004 63.200 -0.138 0.000 0.852 436 S HN 0.378 nan 8.310 nan 0.000 0.457 437 D N 1.107 121.390 120.400 -0.195 0.000 2.178 437 D HA 0.078 4.717 4.640 -0.000 0.000 0.202 437 D C 2.179 178.344 176.300 -0.226 0.000 0.974 437 D CA 1.111 55.003 54.000 -0.179 0.000 0.841 437 D CB -0.599 40.124 40.800 -0.130 0.000 0.953 437 D HN 0.470 nan 8.370 nan 0.000 0.478 438 A N 0.699 123.367 122.820 -0.252 0.000 1.902 438 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 438 A C 2.352 179.596 177.584 -0.566 0.000 1.181 438 A CA 0.956 52.825 52.037 -0.279 0.000 0.623 438 A CB -0.789 18.075 19.000 -0.227 0.000 0.818 438 A HN 0.214 nan 8.150 nan 0.000 0.443 439 L N -0.627 120.194 121.223 -0.670 0.000 2.012 439 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 439 L C 2.561 179.222 176.870 -0.348 0.000 1.073 439 L CA 1.318 55.786 54.840 -0.620 0.000 0.748 439 L CB -0.712 41.046 42.059 -0.501 0.000 0.891 439 L HN 0.254 nan 8.230 nan 0.000 0.431 440 V N 0.101 119.861 119.914 -0.257 0.000 2.295 440 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 440 V C 2.430 178.445 176.094 -0.132 0.000 1.049 440 V CA 1.735 63.937 62.300 -0.163 0.000 1.024 440 V CB -0.400 31.343 31.823 -0.133 0.000 0.648 440 V HN 0.330 nan 8.190 nan 0.000 0.447 441 L N -0.003 121.120 121.223 -0.165 0.000 2.042 441 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 441 L C 2.713 179.603 176.870 0.033 0.000 1.076 441 L CA 1.681 56.463 54.840 -0.096 0.000 0.749 441 L CB -0.775 41.160 42.059 -0.207 0.000 0.893 441 L HN 0.370 nan 8.230 nan 0.000 0.432 442 A N 0.061 122.803 122.820 -0.130 0.000 1.902 442 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 442 A C 2.300 179.990 177.584 0.177 0.000 1.181 442 A CA 2.048 54.065 52.037 -0.033 0.000 0.623 442 A CB -0.423 18.333 19.000 -0.407 0.000 0.818 442 A HN 0.268 nan 8.150 nan 0.000 0.443 443 K N -0.273 120.133 120.400 0.010 0.000 2.063 443 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 443 K C 1.925 178.544 176.600 0.031 0.000 1.048 443 K CA 2.045 58.339 56.287 0.012 0.000 0.928 443 K CB -0.436 32.037 32.500 -0.045 0.000 0.713 443 K HN 0.480 nan 8.250 nan 0.000 0.442 444 M N 0.215 119.834 119.600 0.031 0.000 2.149 444 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 444 M C 1.610 177.943 176.300 0.056 0.000 1.064 444 M CA 1.711 57.033 55.300 0.036 0.000 1.102 444 M CB -0.102 32.520 32.600 0.037 0.000 1.369 444 M HN 0.024 nan 8.290 nan 0.000 0.408 445 K N -0.284 120.184 120.400 0.115 0.000 2.487 445 K HA 0.134 4.454 4.320 -0.000 0.000 0.192 445 K C 0.963 177.493 176.600 -0.116 0.000 1.027 445 K CA 0.533 56.867 56.287 0.079 0.000 1.054 445 K CB 0.166 32.832 32.500 0.277 0.000 0.824 445 K HN 0.546 nan 8.250 nan 0.000 0.510 446 G N 1.088 109.843 108.800 -0.074 0.000 2.141 446 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.231 446 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.231 446 G C -0.047 174.737 174.900 -0.193 0.000 0.984 446 G CA -0.535 44.481 45.100 -0.141 0.000 0.660 446 G HN 0.151 nan 8.290 nan 0.000 0.525 447 F N 1.142 121.061 119.950 -0.051 0.000 2.506 447 F HA 0.341 4.870 4.527 0.002 0.000 0.351 447 F C 1.522 177.240 175.800 -0.137 0.000 1.136 447 F CA 0.357 58.301 58.000 -0.092 0.000 1.298 447 F CB 0.602 39.541 39.000 -0.101 0.000 1.145 447 F HN -0.038 nan 8.300 nan 0.000 0.593 448 D N 0.538 120.944 120.400 0.010 0.000 2.301 448 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 448 D C -0.057 176.119 176.300 -0.207 0.000 0.979 448 D CA 0.874 54.794 54.000 -0.134 0.000 0.874 448 D CB 0.836 41.505 40.800 -0.218 0.000 0.968 448 D HN 0.182 nan 8.370 nan 0.000 0.510 449 V N -0.044 119.748 119.914 -0.203 0.000 3.147 449 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 449 V C -2.083 173.869 176.094 -0.237 0.000 1.302 449 V CA -0.988 61.142 62.300 -0.285 0.000 1.015 449 V CB 2.838 34.353 31.823 -0.513 0.000 1.086 449 V HN -0.080 nan 8.190 nan 0.000 0.437 450 F N 5.650 125.376 119.950 -0.373 0.000 2.460 450 F HA 0.643 5.167 4.527 -0.004 0.000 0.341 450 F C -0.073 175.623 175.800 -0.174 0.000 1.130 450 F CA -0.428 57.346 58.000 -0.376 0.000 0.962 450 F CB 1.410 40.174 39.000 -0.393 0.000 1.171 450 F HN 0.544 nan 8.300 nan 0.000 0.436 451 N N 4.429 122.830 118.700 -0.499 0.000 2.443 451 N HA 0.770 5.510 4.740 -0.000 0.000 0.295 451 N C -1.181 174.321 175.510 -0.013 0.000 1.076 451 N CA -0.432 52.533 53.050 -0.141 0.000 0.919 451 N CB 2.001 40.204 38.487 -0.473 0.000 1.176 451 N HN 0.697 nan 8.380 nan 0.000 0.487 452 A N 1.454 124.462 122.820 0.313 0.000 2.572 452 A HA 0.625 4.944 4.320 -0.000 0.000 0.295 452 A C -0.826 176.835 177.584 0.129 0.000 1.072 452 A CA -0.613 51.545 52.037 0.202 0.000 0.691 452 A CB 1.005 20.123 19.000 0.198 0.000 1.291 452 A HN 0.521 nan 8.150 nan 0.000 0.404 453 L N 0.671 121.899 121.223 0.008 0.000 2.439 453 L HA 0.338 4.678 4.340 -0.000 0.000 0.259 453 L C 0.716 177.475 176.870 -0.186 0.000 1.129 453 L CA -0.664 54.122 54.840 -0.089 0.000 0.803 453 L CB 0.902 42.875 42.059 -0.144 0.000 1.161 453 L HN 0.904 nan 8.230 nan 0.000 0.462 454 D N 0.560 120.862 120.400 -0.164 0.000 2.352 454 D HA 0.115 4.754 4.640 -0.000 0.000 0.236 454 D C 0.031 176.171 176.300 -0.266 0.000 1.148 454 D CA -0.262 53.561 54.000 -0.295 0.000 0.844 454 D CB -0.419 40.289 40.800 -0.152 0.000 0.933 454 D HN 0.159 nan 8.370 nan 0.000 0.507 455 L N -3.308 117.762 121.223 -0.256 0.000 2.567 455 L HA 0.498 4.838 4.340 -0.000 0.000 0.238 455 L C 1.357 178.041 176.870 -0.309 0.000 1.168 455 L CA -1.291 53.376 54.840 -0.289 0.000 0.817 455 L CB -0.405 41.454 42.059 -0.334 0.000 1.409 455 L HN -0.088 nan 8.230 nan 0.000 0.502 456 M N -1.600 117.742 119.600 -0.429 0.000 7.319 456 M HA -0.329 4.151 4.480 -0.000 0.000 0.312 456 M C 0.781 177.043 176.300 -0.063 0.000 0.480 456 M CA 2.155 57.167 55.300 -0.479 0.000 1.311 456 M CB -1.003 31.283 32.600 -0.524 0.000 0.421 456 M HN 0.849 nan 8.290 nan 0.000 0.892 457 E N 0.367 120.629 120.200 0.102 0.000 2.394 457 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 457 E C 0.679 177.196 176.600 -0.140 0.000 1.044 457 E CA -0.164 56.282 56.400 0.076 0.000 0.939 457 E CB -0.104 29.746 29.700 0.250 0.000 1.089 457 E HN 0.356 nan 8.360 nan 0.000 0.456 458 N N 1.551 120.054 118.700 -0.328 0.000 2.223 458 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 458 N C 1.230 176.003 175.510 -1.228 0.000 1.016 458 N CA 0.970 53.466 53.050 -0.923 0.000 0.863 458 N CB 0.025 38.082 38.487 -0.716 0.000 0.983 458 N HN 0.167 nan 8.380 nan 0.000 0.429 459 K N -0.081 119.883 120.400 -0.726 0.000 2.360 459 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 459 K C 1.762 178.052 176.600 -0.517 0.000 1.046 459 K CA 1.353 57.250 56.287 -0.650 0.000 0.945 459 K CB -0.193 32.069 32.500 -0.396 0.000 0.750 459 K HN 0.432 nan 8.250 nan 0.000 0.464 460 T N -0.943 113.360 114.554 -0.418 0.000 2.962 460 T HA -0.115 4.234 4.350 -0.000 0.000 0.270 460 T C 1.522 176.131 174.700 -0.152 0.000 1.088 460 T CA 0.769 62.740 62.100 -0.214 0.000 1.127 460 T CB -0.253 68.563 68.868 -0.086 0.000 0.883 460 T HN 0.330 nan 8.240 nan 0.000 0.493 461 F N -0.734 119.082 119.950 -0.224 0.000 2.752 461 F HA 0.546 5.086 4.527 0.021 0.000 0.310 461 F C 1.509 177.165 175.800 -0.240 0.000 1.097 461 F CA -1.037 56.844 58.000 -0.197 0.000 1.238 461 F CB -0.411 38.486 39.000 -0.171 0.000 1.061 461 F HN -0.012 nan 8.300 nan 0.000 0.591 462 L N 1.015 121.839 121.223 -0.665 0.000 1.971 462 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 462 L C 2.496 179.307 176.870 -0.098 0.000 1.072 462 L CA 2.231 56.669 54.840 -0.671 0.000 0.758 462 L CB -0.713 40.513 42.059 -1.389 0.000 0.889 462 L HN 0.209 nan 8.230 nan 0.000 0.433 463 E N -0.077 120.030 120.200 -0.155 0.000 2.051 463 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 463 E C 2.231 178.910 176.600 0.131 0.000 0.991 463 E CA 1.139 57.589 56.400 0.083 0.000 0.799 463 E CB -0.002 29.727 29.700 0.050 0.000 0.748 463 E HN 0.367 nan 8.360 nan 0.000 0.449 464 K N 0.418 120.866 120.400 0.080 0.000 2.103 464 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 464 K C 1.722 178.403 176.600 0.135 0.000 1.048 464 K CA 0.907 57.248 56.287 0.089 0.000 0.930 464 K CB -0.038 32.499 32.500 0.062 0.000 0.716 464 K HN 0.150 nan 8.250 nan 0.000 0.444 465 L N 0.478 121.840 121.223 0.232 0.000 2.629 465 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 465 L C -0.090 176.947 176.870 0.278 0.000 1.151 465 L CA 0.119 55.114 54.840 0.258 0.000 0.924 465 L CB -0.070 42.201 42.059 0.354 0.000 1.137 465 L HN 0.162 nan 8.230 nan 0.000 0.457 466 K N -1.258 119.319 120.400 0.296 0.000 3.339 466 K HA -0.192 4.128 4.320 -0.000 0.000 0.299 466 K C -0.140 176.667 176.600 0.345 0.000 1.270 466 K CA 0.337 56.798 56.287 0.291 0.000 0.875 466 K CB -2.050 30.594 32.500 0.241 0.000 1.298 466 K HN 0.093 nan 8.250 nan 0.000 0.485 467 F N 1.274 121.383 119.950 0.265 0.000 2.518 467 F HA 0.201 4.733 4.527 0.007 0.000 0.359 467 F C 1.679 177.746 175.800 0.445 0.000 1.118 467 F CA 0.625 58.832 58.000 0.345 0.000 1.287 467 F CB 0.727 39.952 39.000 0.374 0.000 1.132 467 F HN 0.092 nan 8.300 nan 0.000 0.587 468 G N 3.814 112.897 108.800 0.471 0.000 2.388 468 G HA2 0.500 4.460 3.960 -0.000 0.000 0.330 468 G HA3 0.500 4.460 3.960 -0.000 0.000 0.330 468 G C -0.992 173.865 174.900 -0.072 0.000 1.142 468 G CA -0.809 44.424 45.100 0.222 0.000 0.908 468 G HN 0.723 nan 8.290 nan 0.000 0.473 469 I N 1.695 121.883 120.570 -0.637 0.000 2.692 469 I HA 0.385 4.555 4.170 -0.000 0.000 0.284 469 I C 1.149 176.947 176.117 -0.532 0.000 1.159 469 I CA 0.111 60.688 61.300 -1.205 0.000 1.423 469 I CB 0.671 37.846 38.000 -1.376 0.000 1.380 469 I HN 0.496 nan 8.210 nan 0.000 0.580 470 G N 3.331 111.838 108.800 -0.488 0.000 2.535 470 G HA2 0.366 4.326 3.960 -0.000 0.000 0.303 470 G HA3 0.366 4.326 3.960 -0.000 0.000 0.303 470 G C 0.372 175.234 174.900 -0.063 0.000 1.237 470 G CA 0.378 45.425 45.100 -0.087 0.000 0.986 470 G HN 0.748 nan 8.290 nan 0.000 0.494 471 D N -0.757 119.655 120.400 0.021 0.000 2.149 471 D HA 0.237 4.876 4.640 -0.000 0.000 0.206 471 D C 1.511 177.836 176.300 0.042 0.000 0.967 471 D CA 0.888 54.889 54.000 0.001 0.000 0.848 471 D CB -0.680 40.114 40.800 -0.009 0.000 0.998 471 D HN 0.789 nan 8.370 nan 0.000 0.474 472 G N 0.357 109.217 108.800 0.100 0.000 2.403 472 G HA2 0.401 4.360 3.960 -0.000 0.000 0.259 472 G HA3 0.401 4.360 3.960 -0.000 0.000 0.259 472 G C -0.055 174.985 174.900 0.233 0.000 1.244 472 G CA -0.353 44.840 45.100 0.154 0.000 0.849 472 G HN 0.334 nan 8.290 nan 0.000 0.532 473 N N -0.129 118.673 118.700 0.171 0.000 2.445 473 N HA 0.335 5.075 4.740 -0.000 0.000 0.264 473 N C -0.906 174.722 175.510 0.197 0.000 1.227 473 N CA -0.330 52.810 53.050 0.150 0.000 0.963 473 N CB 2.091 40.631 38.487 0.088 0.000 1.188 473 N HN 0.300 nan 8.380 nan 0.000 0.491 474 L N 1.858 123.149 121.223 0.113 0.000 2.372 474 L HA 0.244 4.584 4.340 -0.000 0.000 0.273 474 L C -0.881 176.002 176.870 0.022 0.000 0.989 474 L CA -0.559 54.331 54.840 0.082 0.000 0.841 474 L CB 1.220 43.279 42.059 -0.000 0.000 1.225 474 L HN 0.299 nan 8.230 nan 0.000 0.414 475 Q N 3.989 123.766 119.800 -0.038 0.000 2.261 475 Q HA 0.288 4.628 4.340 -0.000 0.000 0.252 475 Q C -1.355 174.385 176.000 -0.432 0.000 0.915 475 Q CA -0.078 55.592 55.803 -0.222 0.000 0.915 475 Q CB 1.468 30.030 28.738 -0.294 0.000 1.204 475 Q HN 0.534 nan 8.270 nan 0.000 0.421 476 Y N 1.510 121.475 120.300 -0.557 0.000 2.330 476 Y HA 0.352 4.903 4.550 0.002 0.000 0.336 476 Y C -0.658 174.789 175.900 -0.756 0.000 1.036 476 Y CA -0.456 57.356 58.100 -0.480 0.000 1.125 476 Y CB 1.153 39.448 38.460 -0.275 0.000 1.194 476 Y HN 0.455 nan 8.280 nan 0.000 0.469 477 Y N 2.613 122.710 120.300 -0.338 0.000 2.545 477 Y HA 0.624 5.176 4.550 0.004 0.000 0.348 477 Y C -0.817 174.803 175.900 -0.467 0.000 1.002 477 Y CA -1.208 56.562 58.100 -0.550 0.000 1.039 477 Y CB 1.570 39.311 38.460 -1.199 0.000 1.271 477 Y HN 0.309 nan 8.280 nan 0.000 0.467 478 L N 2.220 123.432 121.223 -0.019 0.000 2.346 478 L HA 0.448 4.788 4.340 -0.000 0.000 0.274 478 L C -1.313 175.754 176.870 0.330 0.000 1.007 478 L CA -1.092 53.843 54.840 0.157 0.000 0.818 478 L CB 1.896 44.095 42.059 0.233 0.000 1.284 478 L HN 0.616 nan 8.230 nan 0.000 0.424 479 Y N 3.278 123.801 120.300 0.371 0.000 2.328 479 Y HA 0.183 4.732 4.550 -0.001 0.000 0.337 479 Y C 0.952 177.059 175.900 0.345 0.000 1.008 479 Y CA -0.172 58.176 58.100 0.413 0.000 1.129 479 Y CB 0.841 39.568 38.460 0.445 0.000 1.185 479 Y HN 0.762 nan 8.280 nan 0.000 0.476 480 N N 4.796 123.488 118.700 -0.014 0.000 2.754 480 N HA -0.252 4.488 4.740 -0.000 0.000 0.248 480 N C -1.580 174.135 175.510 0.341 0.000 1.093 480 N CA 0.511 53.622 53.050 0.102 0.000 0.699 480 N CB -0.736 37.886 38.487 0.226 0.000 1.016 480 N HN 0.760 nan 8.380 nan 0.000 0.552 481 W N 0.474 121.811 121.300 0.063 0.000 3.036 481 W HA 0.458 5.116 4.660 -0.003 0.000 0.337 481 W C -0.907 175.632 176.519 0.034 0.000 1.055 481 W CA -0.110 57.276 57.345 0.068 0.000 1.248 481 W CB 0.982 30.506 29.460 0.106 0.000 1.335 481 W HN 0.099 nan 8.180 nan 0.000 0.446 482 K N 3.609 123.802 120.400 -0.345 0.000 2.213 482 K HA 0.816 5.135 4.320 -0.000 0.000 0.270 482 K C -0.572 175.827 176.600 -0.336 0.000 1.002 482 K CA 0.104 56.241 56.287 -0.249 0.000 0.868 482 K CB 0.731 33.084 32.500 -0.245 0.000 1.093 482 K HN 0.748 nan 8.250 nan 0.000 0.454 483 C N -0.432 118.774 119.300 -0.156 0.000 3.311 483 C HA 0.819 5.279 4.460 -0.000 0.000 0.325 483 C C -3.034 171.852 174.990 -0.175 0.000 1.352 483 C CA -2.120 56.758 59.018 -0.234 0.000 1.308 483 C CB 1.170 29.026 27.740 0.193 0.000 1.619 483 C HN 0.661 nan 8.230 nan 0.000 0.469 484 P HA 0.233 nan 4.420 nan 0.000 0.268 484 P C 0.244 177.587 177.300 0.072 0.000 1.205 484 P CA 0.534 63.540 63.100 -0.156 0.000 0.771 484 P CB 0.619 32.164 31.700 -0.258 0.000 0.858 485 S N 3.134 118.862 115.700 0.047 0.000 2.608 485 S HA 0.573 5.042 4.470 -0.000 0.000 0.261 485 S C 0.143 174.813 174.600 0.116 0.000 1.314 485 S CA -0.474 57.769 58.200 0.072 0.000 0.992 485 S CB 0.078 63.286 63.200 0.013 0.000 0.935 485 S HN 0.518 nan 8.310 nan 0.000 0.564 486 M N 0.049 119.698 119.600 0.081 0.000 2.593 486 M HA 0.746 5.226 4.480 -0.000 0.000 0.290 486 M C -0.023 176.289 176.300 0.020 0.000 1.244 486 M CA -0.993 54.362 55.300 0.092 0.000 0.857 486 M CB 1.480 34.146 32.600 0.110 0.000 1.738 486 M HN 0.726 nan 8.290 nan 0.000 0.461 487 G N 0.363 109.181 108.800 0.030 0.000 2.527 487 G HA2 0.458 4.418 3.960 -0.000 0.000 0.248 487 G HA3 0.458 4.418 3.960 -0.000 0.000 0.248 487 G C 0.779 175.645 174.900 -0.058 0.000 1.231 487 G CA -0.175 44.919 45.100 -0.009 0.000 0.838 487 G HN 1.058 nan 8.290 nan 0.000 0.570 488 A N 0.844 123.613 122.820 -0.084 0.000 1.958 488 A HA -0.141 4.178 4.320 -0.000 0.000 0.221 488 A C 2.179 179.661 177.584 -0.170 0.000 1.178 488 A CA 2.100 54.050 52.037 -0.145 0.000 0.642 488 A CB -0.304 18.624 19.000 -0.119 0.000 0.816 488 A HN 0.767 nan 8.150 nan 0.000 0.453 489 E N -0.394 119.740 120.200 -0.110 0.000 2.409 489 E HA -0.160 4.189 4.350 -0.000 0.000 0.198 489 E C 0.849 177.440 176.600 -0.015 0.000 1.024 489 E CA 1.011 57.363 56.400 -0.081 0.000 0.861 489 E CB -0.215 29.460 29.700 -0.041 0.000 0.788 489 E HN 0.419 nan 8.360 nan 0.000 0.521 490 K N 0.882 121.262 120.400 -0.032 0.000 2.374 490 K HA 0.203 4.523 4.320 -0.000 0.000 0.196 490 K C 0.161 176.703 176.600 -0.096 0.000 1.023 490 K CA -0.089 56.203 56.287 0.008 0.000 1.103 490 K CB 0.810 33.349 32.500 0.063 0.000 0.848 490 K HN 0.003 nan 8.250 nan 0.000 0.528 491 V N 1.047 120.807 119.914 -0.257 0.000 2.455 491 V HA 0.267 4.386 4.120 -0.000 0.000 0.273 491 V C 1.090 176.861 176.094 -0.538 0.000 1.045 491 V CA -0.152 61.901 62.300 -0.411 0.000 0.976 491 V CB 1.161 32.609 31.823 -0.625 0.000 0.993 491 V HN 0.315 nan 8.190 nan 0.000 0.475 492 G N 4.798 113.338 108.800 -0.433 0.000 4.432 492 G HA2 0.460 4.419 3.960 -0.000 0.000 0.294 492 G HA3 0.460 4.419 3.960 -0.000 0.000 0.294 492 G C -0.766 174.074 174.900 -0.100 0.000 1.141 492 G CA -0.032 44.773 45.100 -0.491 0.000 0.895 492 G HN 0.505 nan 8.290 nan 0.000 0.548 493 L N 0.828 121.973 121.223 -0.129 0.000 2.409 493 L HA 0.771 5.111 4.340 -0.000 0.000 0.272 493 L C -1.196 175.709 176.870 0.058 0.000 0.980 493 L CA -0.892 53.989 54.840 0.069 0.000 0.826 493 L CB 2.386 44.515 42.059 0.117 0.000 1.268 493 L HN -0.115 nan 8.230 nan 0.000 0.407 494 V N 6.108 126.021 119.914 -0.002 0.000 2.487 494 V HA 0.539 4.658 4.120 -0.000 0.000 0.298 494 V C -0.123 176.059 176.094 0.147 0.000 1.028 494 V CA -0.524 61.788 62.300 0.019 0.000 0.860 494 V CB 1.601 33.290 31.823 -0.223 0.000 0.991 494 V HN 0.647 nan 8.190 nan 0.000 0.427 495 L N 3.331 124.636 121.223 0.138 0.000 2.322 495 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 495 L C -0.045 176.837 176.870 0.021 0.000 1.012 495 L CA -0.912 53.947 54.840 0.031 0.000 0.815 495 L CB 1.876 43.919 42.059 -0.026 0.000 1.295 495 L HN 0.523 nan 8.230 nan 0.000 0.438 496 Q N 0.000 119.730 119.800 -0.116 0.000 2.315 496 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 496 Q CA 0.000 55.720 55.803 -0.138 0.000 1.022 496 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481