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 1wdm_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLNPRDVVIV DFGRTPMGRS KGGMHRNTRA EDMSAHLISK VLERNSKVDP DATA SEQUENCE GEVEDVIWGC VNQTLEQGWN IARMASLMTQ IPHTSAAQTV SRLCGSSMSA DATA SEQUENCE LHTAAQAIMT GNGDVFVVGG VEHMGHVSMM HGVDPNPHMS LYAAKASGMM DATA SEQUENCE GLTAEMLGKM HGISREQQDA FAVRSHQLAH KATVEGKFKD EIIPMQGYDE DATA SEQUENCE NGFLKIFDYD ETIRPDTTLE SLAALKPAFN PKGGTVTAGT SSQITDGASC DATA SEQUENCE MIVMSAQRAK DLGLEPLAVI RSMAVAGVDP AIMGYGPVPA TQKALKRAGL DATA SEQUENCE NMADIDFIEL NEAFAAQALP VLKDLKVLDK MNEKVNLHGG AIALGHPFGC DATA SEQUENCE SGARISGTLL NVMKQNGGTF GLSTMCIGLG QGIATVFERV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.011 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 3 L N 2.750 123.979 121.223 0.010 0.000 2.264 3 L HA 0.470 4.810 4.340 0.000 0.000 0.289 3 L C 0.162 177.039 176.870 0.011 0.000 1.044 3 L CA -0.431 54.415 54.840 0.010 0.000 0.807 3 L CB 0.861 42.927 42.059 0.011 0.000 1.192 3 L HN 0.579 nan 8.230 nan 0.000 0.425 4 N N 4.716 123.422 118.700 0.010 0.000 2.508 4 N HA 0.080 4.820 4.740 0.000 0.000 0.264 4 N C -1.729 173.788 175.510 0.013 0.000 1.216 4 N CA -1.343 51.713 53.050 0.010 0.000 0.943 4 N CB 0.953 39.444 38.487 0.007 0.000 1.113 4 N HN 0.357 nan 8.380 nan 0.000 0.447 5 P HA -0.150 nan 4.420 nan 0.000 0.218 5 P C 0.673 177.985 177.300 0.021 0.000 1.146 5 P CA 1.196 64.306 63.100 0.018 0.000 0.813 5 P CB 0.293 32.004 31.700 0.017 0.000 0.778 6 R N -1.059 119.451 120.500 0.016 0.000 2.359 6 R HA 0.147 4.487 4.340 0.000 0.000 0.231 6 R C 0.007 176.311 176.300 0.007 0.000 0.913 6 R CA 0.070 56.178 56.100 0.014 0.000 1.075 6 R CB -0.613 29.692 30.300 0.008 0.000 1.087 6 R HN 0.301 nan 8.270 nan 0.000 0.515 7 D N 0.872 121.278 120.400 0.009 0.000 2.399 7 D HA 0.014 4.654 4.640 0.000 0.000 0.241 7 D C -0.033 176.274 176.300 0.012 0.000 1.133 7 D CA 0.204 54.207 54.000 0.005 0.000 0.890 7 D CB 1.791 42.596 40.800 0.009 0.000 1.201 7 D HN -0.246 nan 8.370 nan 0.000 0.432 8 V N 2.679 122.596 119.914 0.006 0.000 2.389 8 V HA 0.151 4.271 4.120 0.000 0.000 0.264 8 V C 0.470 176.594 176.094 0.050 0.000 1.049 8 V CA -0.530 61.781 62.300 0.020 0.000 0.932 8 V CB 1.150 32.973 31.823 -0.000 0.000 1.011 8 V HN 0.180 nan 8.190 nan 0.000 0.475 9 V N 6.519 126.469 119.914 0.060 0.000 2.513 9 V HA 0.481 4.601 4.120 0.000 0.000 0.299 9 V C -0.147 175.996 176.094 0.081 0.000 1.035 9 V CA -0.650 61.691 62.300 0.067 0.000 0.889 9 V CB 1.878 33.731 31.823 0.051 0.000 0.988 9 V HN 0.637 nan 8.190 nan 0.000 0.440 10 I N 4.329 124.948 120.570 0.081 0.000 2.342 10 I HA 0.232 4.402 4.170 0.000 0.000 0.291 10 I C 0.927 177.078 176.117 0.057 0.000 1.010 10 I CA 0.433 61.777 61.300 0.072 0.000 1.308 10 I CB 1.574 39.594 38.000 0.035 0.000 1.400 10 I HN 0.370 nan 8.210 nan 0.000 0.488 11 V N 3.531 123.486 119.914 0.069 0.000 2.725 11 V HA 0.123 4.243 4.120 0.000 0.000 0.247 11 V C 0.321 176.451 176.094 0.059 0.000 1.058 11 V CA 1.101 63.436 62.300 0.059 0.000 1.080 11 V CB -0.406 31.455 31.823 0.063 0.000 0.713 11 V HN 0.891 nan 8.190 nan 0.000 0.465 12 D N -2.376 118.073 120.400 0.082 0.000 2.710 12 D HA 0.342 4.982 4.640 0.000 0.000 0.276 12 D C -1.988 174.418 176.300 0.176 0.000 1.267 12 D CA -0.479 53.578 54.000 0.096 0.000 0.772 12 D CB 2.001 42.840 40.800 0.064 0.000 1.299 12 D HN -0.102 nan 8.370 nan 0.000 0.421 13 F N 0.889 120.831 119.950 -0.013 0.000 2.574 13 F HA 0.738 5.265 4.527 0.000 0.000 0.313 13 F C -0.957 174.837 175.800 -0.011 0.000 1.130 13 F CA -0.189 57.799 58.000 -0.021 0.000 0.936 13 F CB 2.121 41.087 39.000 -0.057 0.000 1.219 13 F HN 0.374 nan 8.300 nan 0.000 0.445 14 G N 5.840 114.195 108.800 -0.743 0.000 2.719 14 G HA2 0.631 4.592 3.960 0.000 0.000 0.298 14 G HA3 0.631 4.592 3.960 0.000 0.000 0.298 14 G C -2.038 172.431 174.900 -0.719 0.000 1.433 14 G CA -1.102 43.589 45.100 -0.682 0.000 1.034 14 G HN 0.922 nan 8.290 nan 0.000 0.517 15 R N -0.180 119.943 120.500 -0.629 0.000 2.854 15 R HA 0.815 5.155 4.340 0.000 0.000 0.271 15 R C -0.129 176.056 176.300 -0.192 0.000 0.994 15 R CA -0.749 55.139 56.100 -0.354 0.000 0.945 15 R CB 1.467 31.578 30.300 -0.315 0.000 1.194 15 R HN 0.560 nan 8.270 nan 0.000 0.476 16 T N -1.119 113.371 114.554 -0.108 0.000 2.899 16 T HA 0.358 4.708 4.350 0.000 0.000 0.284 16 T C -2.313 172.361 174.700 -0.044 0.000 1.004 16 T CA -2.054 60.011 62.100 -0.057 0.000 1.043 16 T CB 1.172 70.000 68.868 -0.065 0.000 1.013 16 T HN 0.389 nan 8.240 nan 0.000 0.518 17 P HA 0.114 nan 4.420 nan 0.000 0.268 17 P C 0.171 177.495 177.300 0.040 0.000 1.282 17 P CA -0.247 62.843 63.100 -0.018 0.000 0.880 17 P CB 0.034 31.700 31.700 -0.057 0.000 0.971 18 M N 2.735 122.332 119.600 -0.005 0.000 2.274 18 M HA 0.062 4.542 4.480 0.000 0.000 0.377 18 M C 1.038 177.339 176.300 0.001 0.000 1.428 18 M CA 1.051 56.353 55.300 0.003 0.000 0.907 18 M CB -0.831 31.754 32.600 -0.026 0.000 1.974 18 M HN 0.356 nan 8.290 nan 0.000 0.479 19 G N 3.764 112.575 108.800 0.020 0.000 2.537 19 G HA2 0.634 4.594 3.960 0.000 0.000 0.308 19 G HA3 0.634 4.594 3.960 0.000 0.000 0.308 19 G C -0.631 174.228 174.900 -0.069 0.000 1.237 19 G CA -0.981 44.062 45.100 -0.095 0.000 0.968 19 G HN 0.661 nan 8.290 nan 0.000 0.481 20 R N 0.973 121.428 120.500 -0.075 0.000 2.316 20 R HA 0.200 4.540 4.340 0.000 0.000 0.314 20 R C 1.095 177.347 176.300 -0.079 0.000 1.069 20 R CA -0.204 55.864 56.100 -0.053 0.000 0.959 20 R CB 1.090 31.378 30.300 -0.020 0.000 0.987 20 R HN 0.486 nan 8.270 nan 0.000 0.446 21 S N 2.294 117.942 115.700 -0.087 0.000 2.399 21 S HA -0.136 4.334 4.470 0.000 0.000 0.231 21 S C 0.882 175.456 174.600 -0.044 0.000 1.022 21 S CA 1.163 59.303 58.200 -0.101 0.000 0.983 21 S CB 0.029 63.172 63.200 -0.095 0.000 0.803 21 S HN 0.450 nan 8.310 nan 0.000 0.480 22 K N 1.536 121.921 120.400 -0.025 0.000 2.167 22 K HA 0.291 4.611 4.320 0.000 0.000 0.275 22 K C 0.513 177.110 176.600 -0.006 0.000 1.103 22 K CA 0.217 56.501 56.287 -0.005 0.000 0.963 22 K CB -0.529 31.972 32.500 0.001 0.000 1.243 22 K HN 0.292 nan 8.250 nan 0.000 0.407 23 G N 2.857 111.657 108.800 -0.000 0.000 2.323 23 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 23 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 23 G C 0.333 175.225 174.900 -0.014 0.000 1.040 23 G CA 0.088 45.188 45.100 -0.000 0.000 0.942 23 G HN 0.784 nan 8.290 nan 0.000 0.506 24 G N -0.550 108.225 108.800 -0.043 0.000 2.543 24 G HA2 0.647 4.607 3.960 0.000 0.000 0.267 24 G HA3 0.647 4.607 3.960 0.000 0.000 0.267 24 G C 1.401 176.205 174.900 -0.160 0.000 1.406 24 G CA -0.085 44.961 45.100 -0.090 0.000 1.048 24 G HN 0.898 nan 8.290 nan 0.000 0.548 25 M N -1.063 118.306 119.600 -0.384 0.000 2.476 25 M HA 0.165 4.645 4.480 0.000 0.000 0.262 25 M C 0.969 176.918 176.300 -0.584 0.000 1.079 25 M CA 1.254 56.127 55.300 -0.711 0.000 1.104 25 M CB -0.107 31.553 32.600 -1.567 0.000 1.409 25 M HN 0.324 nan 8.290 nan 0.000 0.467 26 H N 1.179 120.125 119.070 -0.207 0.000 2.594 26 H HA 0.232 4.788 4.556 0.000 0.000 0.279 26 H C 1.790 177.121 175.328 0.004 0.000 1.042 26 H CA 0.292 56.271 56.048 -0.115 0.000 1.177 26 H CB -0.168 29.461 29.762 -0.222 0.000 1.524 26 H HN 0.595 nan 8.280 nan 0.000 0.537 27 R N 0.820 121.359 120.500 0.065 0.000 2.159 27 R HA -0.088 4.252 4.340 0.000 0.000 0.237 27 R C 0.286 176.684 176.300 0.164 0.000 1.131 27 R CA 1.443 57.599 56.100 0.094 0.000 0.982 27 R CB 0.008 30.332 30.300 0.041 0.000 0.868 27 R HN 0.023 nan 8.270 nan 0.000 0.453 28 N N 0.162 118.921 118.700 0.097 0.000 2.203 28 N HA 0.058 4.798 4.740 0.000 0.000 0.207 28 N C -0.716 174.869 175.510 0.125 0.000 1.130 28 N CA 0.269 53.334 53.050 0.025 0.000 0.861 28 N CB 1.369 39.653 38.487 -0.338 0.000 1.005 28 N HN 0.143 nan 8.380 nan 0.000 0.507 29 T N 0.946 115.629 114.554 0.214 0.000 2.771 29 T HA 0.348 4.698 4.350 0.000 0.000 0.281 29 T C 0.617 175.403 174.700 0.143 0.000 0.982 29 T CA -0.548 61.659 62.100 0.178 0.000 0.978 29 T CB 1.994 70.974 68.868 0.187 0.000 0.930 29 T HN -0.069 nan 8.240 nan 0.000 0.447 30 R N 1.168 121.714 120.500 0.077 0.000 2.679 30 R HA 0.415 4.755 4.340 0.000 0.000 0.269 30 R C 1.560 177.880 176.300 0.034 0.000 1.076 30 R CA -0.174 55.939 56.100 0.022 0.000 1.160 30 R CB 0.316 30.612 30.300 -0.007 0.000 1.054 30 R HN 0.804 nan 8.270 nan 0.000 0.507 31 A N 2.416 125.254 122.820 0.031 0.000 1.930 31 A HA -0.183 4.138 4.320 0.000 0.000 0.217 31 A C 1.686 179.307 177.584 0.060 0.000 1.175 31 A CA 1.507 53.606 52.037 0.103 0.000 0.627 31 A CB -0.315 18.766 19.000 0.134 0.000 0.815 31 A HN 0.868 nan 8.150 nan 0.000 0.443 32 E N 0.308 120.520 120.200 0.019 0.000 2.028 32 E HA -0.150 4.200 4.350 0.000 0.000 0.191 32 E C 1.338 177.914 176.600 -0.040 0.000 0.988 32 E CA 1.189 57.571 56.400 -0.029 0.000 0.799 32 E CB -0.234 29.448 29.700 -0.031 0.000 0.755 32 E HN 0.531 nan 8.360 nan 0.000 0.447 33 D N 0.433 120.825 120.400 -0.013 0.000 2.263 33 D HA -0.149 4.491 4.640 0.000 0.000 0.208 33 D C 1.840 178.150 176.300 0.016 0.000 0.971 33 D CA 0.795 54.796 54.000 0.001 0.000 0.867 33 D CB -0.077 40.722 40.800 -0.001 0.000 0.929 33 D HN 0.201 nan 8.370 nan 0.000 0.492 34 M N 0.413 120.018 119.600 0.009 0.000 2.193 34 M HA -0.131 4.350 4.480 0.000 0.000 0.265 34 M C 1.971 178.298 176.300 0.045 0.000 1.071 34 M CA 1.078 56.381 55.300 0.005 0.000 1.140 34 M CB 0.253 32.835 32.600 -0.031 0.000 1.369 34 M HN -0.179 nan 8.290 nan 0.000 0.423 35 S N 1.011 116.718 115.700 0.013 0.000 2.345 35 S HA -0.002 4.468 4.470 0.000 0.000 0.219 35 S C 2.060 176.530 174.600 -0.217 0.000 1.031 35 S CA 1.183 59.337 58.200 -0.077 0.000 0.984 35 S CB -0.577 62.437 63.200 -0.311 0.000 0.874 35 S HN 0.649 nan 8.310 nan 0.000 0.451 36 A N 1.219 123.926 122.820 -0.190 0.000 1.940 36 A HA -0.216 4.104 4.320 0.000 0.000 0.219 36 A C 1.887 179.435 177.584 -0.059 0.000 1.176 36 A CA 2.133 54.078 52.037 -0.153 0.000 0.631 36 A CB -0.885 18.061 19.000 -0.090 0.000 0.814 36 A HN 0.581 nan 8.150 nan 0.000 0.446 37 H N -0.965 118.057 119.070 -0.080 0.000 2.261 37 H HA -0.053 4.503 4.556 0.000 0.000 0.301 37 H C 1.878 177.187 175.328 -0.032 0.000 1.067 37 H CA 1.773 57.795 56.048 -0.043 0.000 1.297 37 H CB -0.355 29.393 29.762 -0.025 0.000 1.377 37 H HN 0.306 nan 8.280 nan 0.000 0.492 38 L N 0.740 122.026 121.223 0.104 0.000 2.034 38 L HA -0.225 4.115 4.340 0.000 0.000 0.217 38 L C 2.090 178.970 176.870 0.018 0.000 1.077 38 L CA 1.892 56.771 54.840 0.065 0.000 0.769 38 L CB -0.924 41.211 42.059 0.127 0.000 0.890 38 L HN 0.488 nan 8.230 nan 0.000 0.435 39 I N -1.353 119.217 120.570 -0.000 0.000 2.226 39 I HA -0.293 3.877 4.170 0.000 0.000 0.245 39 I C 2.676 178.763 176.117 -0.049 0.000 1.100 39 I CA 1.472 62.766 61.300 -0.010 0.000 1.374 39 I CB -0.705 37.233 38.000 -0.105 0.000 1.057 39 I HN 0.390 nan 8.210 nan 0.000 0.413 40 S N 0.810 116.447 115.700 -0.105 0.000 2.359 40 S HA -0.183 4.288 4.470 0.000 0.000 0.224 40 S C 2.154 176.679 174.600 -0.124 0.000 1.035 40 S CA 1.410 59.533 58.200 -0.128 0.000 1.018 40 S CB -0.049 63.032 63.200 -0.198 0.000 0.876 40 S HN 0.237 nan 8.310 nan 0.000 0.448 41 K N 0.924 121.231 120.400 -0.154 0.000 2.057 41 K HA 0.030 4.350 4.320 0.000 0.000 0.206 41 K C 2.174 178.739 176.600 -0.059 0.000 1.050 41 K CA 1.083 57.302 56.287 -0.113 0.000 0.935 41 K CB -1.192 31.242 32.500 -0.110 0.000 0.715 41 K HN 0.364 nan 8.250 nan 0.000 0.439 42 V N 2.030 121.920 119.914 -0.039 0.000 2.332 42 V HA -0.227 3.893 4.120 0.000 0.000 0.248 42 V C 2.447 178.538 176.094 -0.005 0.000 1.055 42 V CA 1.491 63.782 62.300 -0.015 0.000 1.038 42 V CB -0.487 31.345 31.823 0.016 0.000 0.651 42 V HN 0.189 nan 8.190 nan 0.000 0.450 43 L N -0.507 120.711 121.223 -0.009 0.000 2.093 43 L HA -0.156 4.184 4.340 0.000 0.000 0.208 43 L C 2.554 179.415 176.870 -0.015 0.000 1.085 43 L CA 1.513 56.349 54.840 -0.006 0.000 0.755 43 L CB -0.583 41.468 42.059 -0.013 0.000 0.904 43 L HN 0.363 nan 8.230 nan 0.000 0.435 44 E N -0.147 120.035 120.200 -0.030 0.000 2.204 44 E HA -0.188 4.162 4.350 0.000 0.000 0.195 44 E C 2.288 178.876 176.600 -0.019 0.000 0.990 44 E CA 0.673 57.055 56.400 -0.029 0.000 0.821 44 E CB 0.065 29.739 29.700 -0.043 0.000 0.750 44 E HN 0.445 nan 8.360 nan 0.000 0.477 45 R N 0.581 121.071 120.500 -0.016 0.000 2.090 45 R HA 0.021 4.361 4.340 0.000 0.000 0.228 45 R C 0.507 176.806 176.300 -0.002 0.000 1.110 45 R CA 0.637 56.732 56.100 -0.009 0.000 0.973 45 R CB -0.054 30.240 30.300 -0.010 0.000 0.869 45 R HN 0.057 nan 8.270 nan 0.000 0.440 46 N N 1.325 120.026 118.700 0.003 0.000 2.955 46 N HA 0.035 4.775 4.740 0.000 0.000 0.242 46 N C 0.364 175.877 175.510 0.005 0.000 1.123 46 N CA 0.024 53.079 53.050 0.009 0.000 0.949 46 N CB 1.590 40.088 38.487 0.018 0.000 1.214 46 N HN 0.143 nan 8.380 nan 0.000 0.504 47 S N 0.619 116.320 115.700 0.001 0.000 2.474 47 S HA -0.057 4.413 4.470 0.000 0.000 0.235 47 S C 1.440 176.041 174.600 0.001 0.000 0.997 47 S CA 0.614 58.813 58.200 -0.002 0.000 0.949 47 S CB 0.077 63.274 63.200 -0.004 0.000 0.766 47 S HN 0.318 nan 8.310 nan 0.000 0.517 48 K N 1.529 121.932 120.400 0.005 0.000 2.362 48 K HA 0.055 4.375 4.320 0.000 0.000 0.200 48 K C 0.714 177.319 176.600 0.009 0.000 1.046 48 K CA 0.746 57.037 56.287 0.007 0.000 0.952 48 K CB -0.445 32.060 32.500 0.009 0.000 0.753 48 K HN 0.582 nan 8.250 nan 0.000 0.466 49 V N 0.501 120.421 119.914 0.011 0.000 2.383 49 V HA 0.225 4.345 4.120 0.000 0.000 0.275 49 V C -0.590 175.507 176.094 0.005 0.000 1.036 49 V CA -1.219 61.089 62.300 0.013 0.000 0.889 49 V CB 1.222 33.059 31.823 0.023 0.000 0.985 49 V HN -0.059 nan 8.190 nan 0.000 0.459 50 D N 6.107 126.508 120.400 0.001 0.000 2.338 50 D HA 0.367 5.007 4.640 0.000 0.000 0.255 50 D C -1.508 174.785 176.300 -0.011 0.000 1.237 50 D CA -1.847 52.149 54.000 -0.007 0.000 0.883 50 D CB 1.864 42.658 40.800 -0.009 0.000 1.087 50 D HN 0.370 nan 8.370 nan 0.000 0.485 51 P HA -0.071 nan 4.420 nan 0.000 0.218 51 P C 1.273 178.558 177.300 -0.026 0.000 1.146 51 P CA 0.938 64.027 63.100 -0.017 0.000 0.813 51 P CB 0.209 31.897 31.700 -0.019 0.000 0.778 52 G N -0.340 108.444 108.800 -0.026 0.000 2.509 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 52 G C 1.273 176.150 174.900 -0.039 0.000 1.124 52 G CA 0.326 45.408 45.100 -0.030 0.000 0.776 52 G HN 0.325 nan 8.290 nan 0.000 0.547 53 E N -0.236 119.941 120.200 -0.039 0.000 2.478 53 E HA 0.082 4.432 4.350 0.000 0.000 0.194 53 E C 0.327 176.868 176.600 -0.099 0.000 1.045 53 E CA -0.386 55.982 56.400 -0.053 0.000 0.868 53 E CB 0.506 30.188 29.700 -0.030 0.000 0.885 53 E HN 0.154 nan 8.360 nan 0.000 0.505 54 V N 3.320 123.178 119.914 -0.095 0.000 2.415 54 V HA -0.095 4.025 4.120 0.000 0.000 0.252 54 V C 1.517 177.459 176.094 -0.253 0.000 1.043 54 V CA 0.593 62.806 62.300 -0.145 0.000 1.149 54 V CB -0.114 31.665 31.823 -0.073 0.000 1.143 54 V HN 0.209 nan 8.190 nan 0.000 0.478 55 E N 2.347 122.258 120.200 -0.481 0.000 2.118 55 E HA -0.136 4.214 4.350 0.000 0.000 0.195 55 E C 0.561 176.876 176.600 -0.475 0.000 0.992 55 E CA 1.235 57.292 56.400 -0.571 0.000 0.804 55 E CB 0.231 29.358 29.700 -0.955 0.000 0.741 55 E HN 0.865 nan 8.360 nan 0.000 0.458 56 D N -1.912 118.170 120.400 -0.531 0.000 2.878 56 D HA 0.108 4.748 4.640 0.000 0.000 0.211 56 D C -1.559 174.783 176.300 0.069 0.000 1.271 56 D CA -0.345 53.588 54.000 -0.112 0.000 0.845 56 D CB 1.658 42.519 40.800 0.102 0.000 1.679 56 D HN -0.316 nan 8.370 nan 0.000 0.536 57 V N 4.833 124.805 119.914 0.097 0.000 2.304 57 V HA 0.367 4.487 4.120 0.000 0.000 0.262 57 V C 0.306 176.542 176.094 0.238 0.000 1.061 57 V CA -0.378 62.020 62.300 0.163 0.000 0.872 57 V CB 0.315 32.186 31.823 0.080 0.000 1.077 57 V HN 0.455 nan 8.190 nan 0.000 0.480 58 I N 4.996 125.747 120.570 0.301 0.000 2.297 58 I HA 0.303 4.473 4.170 0.000 0.000 0.291 58 I C -0.175 176.152 176.117 0.350 0.000 1.033 58 I CA -0.050 61.414 61.300 0.273 0.000 1.253 58 I CB 0.704 38.829 38.000 0.208 0.000 1.396 58 I HN 0.551 nan 8.210 nan 0.000 0.476 59 W N 5.480 126.816 121.300 0.060 0.000 2.689 59 W HA 0.617 5.277 4.660 0.000 0.000 0.340 59 W C -0.211 176.333 176.519 0.042 0.000 1.060 59 W CA -0.855 56.521 57.345 0.051 0.000 1.218 59 W CB 2.441 31.930 29.460 0.048 0.000 1.410 59 W HN 0.477 nan 8.180 nan 0.000 0.528 60 G N 2.087 110.749 108.800 -0.230 0.000 2.343 60 G HA2 0.538 4.499 3.960 0.000 0.000 0.319 60 G HA3 0.538 4.499 3.960 0.000 0.000 0.319 60 G C -1.660 173.217 174.900 -0.037 0.000 1.126 60 G CA -0.181 44.849 45.100 -0.117 0.000 0.889 60 G HN 0.531 nan 8.290 nan 0.000 0.457 61 C N 2.729 122.063 119.300 0.056 0.000 3.006 61 C HA 0.457 4.917 4.460 0.000 0.000 0.359 61 C C 1.059 176.097 174.990 0.080 0.000 1.103 61 C CA -0.433 58.648 59.018 0.104 0.000 1.286 61 C CB 0.925 28.777 27.740 0.186 0.000 1.694 61 C HN 0.578 nan 8.230 nan 0.000 0.511 62 V N 2.965 122.931 119.914 0.088 0.000 2.339 62 V HA 0.129 4.249 4.120 0.000 0.000 0.234 62 V C 1.399 177.531 176.094 0.064 0.000 1.053 62 V CA 0.975 63.301 62.300 0.043 0.000 1.042 62 V CB -0.502 31.314 31.823 -0.012 0.000 0.678 62 V HN 0.839 nan 8.190 nan 0.000 0.475 63 N N 2.023 120.791 118.700 0.114 0.000 2.892 63 N HA 0.016 4.756 4.740 0.000 0.000 0.300 63 N C 0.213 175.803 175.510 0.133 0.000 1.211 63 N CA 0.224 53.350 53.050 0.126 0.000 1.158 63 N CB -0.095 38.498 38.487 0.176 0.000 1.455 63 N HN 0.539 nan 8.380 nan 0.000 0.524 64 Q N 0.663 120.529 119.800 0.110 0.000 3.223 64 Q HA 0.029 4.369 4.340 0.000 0.000 0.299 64 Q C 0.036 176.121 176.000 0.142 0.000 1.385 64 Q CA 0.306 56.183 55.803 0.123 0.000 0.942 64 Q CB 0.083 28.882 28.738 0.100 0.000 1.748 64 Q HN 0.275 nan 8.270 nan 0.000 0.523 65 T N -0.900 113.746 114.554 0.154 0.000 2.887 65 T HA 0.540 4.890 4.350 0.000 0.000 0.292 65 T C 0.356 175.141 174.700 0.142 0.000 1.087 65 T CA -0.506 61.692 62.100 0.164 0.000 1.009 65 T CB 0.719 69.689 68.868 0.171 0.000 1.203 65 T HN 0.496 nan 8.240 nan 0.000 0.518 66 L N 0.378 121.668 121.223 0.113 0.000 6.223 66 L HA -0.347 3.993 4.340 0.000 0.000 0.053 66 L C 2.030 178.917 176.870 0.030 0.000 2.244 66 L CA 1.540 56.408 54.840 0.047 0.000 1.647 66 L CB -1.305 40.773 42.059 0.032 0.000 2.769 66 L HN 0.811 nan 8.230 nan 0.000 1.016 67 E N -0.241 119.964 120.200 0.008 0.000 2.130 67 E HA -0.250 4.100 4.350 0.000 0.000 0.196 67 E C 1.604 178.238 176.600 0.056 0.000 0.998 67 E CA 2.002 58.406 56.400 0.007 0.000 0.806 67 E CB -0.184 29.511 29.700 -0.007 0.000 0.738 67 E HN 0.491 nan 8.360 nan 0.000 0.459 68 Q N 0.269 120.127 119.800 0.095 0.000 2.247 68 Q HA 0.156 4.496 4.340 0.000 0.000 0.205 68 Q C 0.396 176.486 176.000 0.150 0.000 0.896 68 Q CA -0.206 55.674 55.803 0.128 0.000 0.950 68 Q CB 1.041 29.867 28.738 0.147 0.000 1.054 68 Q HN 0.092 nan 8.270 nan 0.000 0.482 69 G N -0.961 107.938 108.800 0.165 0.000 2.488 69 G HA2 0.256 4.216 3.960 0.000 0.000 0.318 69 G HA3 0.256 4.216 3.960 0.000 0.000 0.318 69 G C -1.135 173.990 174.900 0.375 0.000 1.188 69 G CA -0.562 44.693 45.100 0.257 0.000 0.944 69 G HN 0.436 nan 8.290 nan 0.000 0.495 70 W N -0.563 120.751 121.300 0.022 0.000 5.324 70 W HA -0.178 4.482 4.660 0.000 0.000 0.404 70 W C 0.839 177.366 176.519 0.014 0.000 1.566 70 W CA 0.315 57.668 57.345 0.013 0.000 0.927 70 W CB -1.871 27.590 29.460 0.003 0.000 2.757 70 W HN 1.077 nan 8.180 nan 0.000 1.382 71 N N 0.208 118.982 118.700 0.122 0.000 2.608 71 N HA -0.249 4.492 4.740 0.000 0.000 0.273 71 N C 0.803 176.378 175.510 0.109 0.000 1.133 71 N CA 1.036 54.142 53.050 0.092 0.000 0.726 71 N CB -0.894 37.622 38.487 0.048 0.000 0.890 71 N HN 0.608 nan 8.380 nan 0.000 0.548 72 I N 0.572 121.213 120.570 0.119 0.000 2.700 72 I HA -0.220 3.950 4.170 0.000 0.000 0.261 72 I C 1.914 178.030 176.117 -0.001 0.000 1.219 72 I CA 1.520 62.865 61.300 0.076 0.000 1.463 72 I CB -0.263 37.803 38.000 0.109 0.000 1.092 72 I HN 0.656 nan 8.210 nan 0.000 0.452 73 A N 1.054 123.908 122.820 0.056 0.000 1.908 73 A HA -0.283 4.037 4.320 0.000 0.000 0.218 73 A C 2.307 179.860 177.584 -0.052 0.000 1.181 73 A CA 1.961 54.012 52.037 0.022 0.000 0.627 73 A CB -0.537 18.553 19.000 0.149 0.000 0.818 73 A HN 0.458 nan 8.150 nan 0.000 0.445 74 R N -0.862 119.632 120.500 -0.010 0.000 2.093 74 R HA 0.043 4.383 4.340 0.000 0.000 0.224 74 R C 1.957 178.227 176.300 -0.050 0.000 1.101 74 R CA 1.540 57.625 56.100 -0.025 0.000 0.979 74 R CB -0.486 29.814 30.300 0.000 0.000 0.877 74 R HN 0.417 nan 8.270 nan 0.000 0.441 75 M N -0.021 119.558 119.600 -0.036 0.000 2.149 75 M HA -0.034 4.446 4.480 0.000 0.000 0.261 75 M C 2.106 178.353 176.300 -0.088 0.000 1.064 75 M CA 1.861 57.135 55.300 -0.044 0.000 1.102 75 M CB -1.163 31.427 32.600 -0.016 0.000 1.369 75 M HN 0.302 nan 8.290 nan 0.000 0.408 76 A N -0.701 122.028 122.820 -0.152 0.000 1.874 76 A HA -0.075 4.245 4.320 0.000 0.000 0.214 76 A C 2.417 179.895 177.584 -0.176 0.000 1.189 76 A CA 1.792 53.697 52.037 -0.220 0.000 0.615 76 A CB -0.974 17.759 19.000 -0.445 0.000 0.830 76 A HN 0.460 nan 8.150 nan 0.000 0.443 77 S N -0.395 115.208 115.700 -0.161 0.000 2.420 77 S HA -0.114 4.356 4.470 0.000 0.000 0.237 77 S C 1.802 176.374 174.600 -0.046 0.000 1.023 77 S CA 1.454 59.595 58.200 -0.098 0.000 0.991 77 S CB -0.545 62.616 63.200 -0.064 0.000 0.792 77 S HN 0.465 nan 8.310 nan 0.000 0.488 78 L N 0.113 121.306 121.223 -0.051 0.000 2.240 78 L HA 0.159 4.499 4.340 0.000 0.000 0.211 78 L C 1.918 178.794 176.870 0.009 0.000 1.106 78 L CA 0.760 55.588 54.840 -0.020 0.000 0.793 78 L CB -0.240 41.774 42.059 -0.075 0.000 0.927 78 L HN 0.368 nan 8.230 nan 0.000 0.446 79 M N -0.976 118.610 119.600 -0.024 0.000 2.551 79 M HA 0.132 4.612 4.480 0.000 0.000 0.252 79 M C -0.118 176.168 176.300 -0.024 0.000 1.219 79 M CA 0.119 55.410 55.300 -0.015 0.000 0.978 79 M CB 0.089 32.676 32.600 -0.021 0.000 1.533 79 M HN 0.058 nan 8.290 nan 0.000 0.474 80 T N -0.786 113.751 114.554 -0.030 0.000 2.807 80 T HA 0.185 4.535 4.350 0.000 0.000 0.277 80 T C 0.990 175.674 174.700 -0.025 0.000 1.006 80 T CA -0.763 61.310 62.100 -0.044 0.000 1.006 80 T CB 1.216 70.044 68.868 -0.066 0.000 1.274 80 T HN 0.274 nan 8.240 nan 0.000 0.569 81 Q N 0.368 120.147 119.800 -0.034 0.000 2.444 81 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 81 Q C 0.143 176.130 176.000 -0.022 0.000 0.948 81 Q CA 0.272 56.057 55.803 -0.029 0.000 0.946 81 Q CB -0.263 28.455 28.738 -0.034 0.000 1.027 81 Q HN 0.439 nan 8.270 nan 0.000 0.513 82 I N 3.976 124.537 120.570 -0.016 0.000 2.505 82 I HA 0.179 4.349 4.170 0.000 0.000 0.287 82 I C -2.049 174.080 176.117 0.021 0.000 1.104 82 I CA -2.337 58.959 61.300 -0.007 0.000 1.387 82 I CB -0.320 37.672 38.000 -0.014 0.000 1.404 82 I HN -0.098 nan 8.210 nan 0.000 0.528 83 P HA -0.001 nan 4.420 nan 0.000 0.270 83 P C 0.834 178.202 177.300 0.113 0.000 1.221 83 P CA 0.180 63.285 63.100 0.007 0.000 0.788 83 P CB 0.358 32.044 31.700 -0.023 0.000 0.904 84 H N -0.634 118.422 119.070 -0.023 0.000 2.524 84 H HA -0.085 4.471 4.556 0.000 0.000 0.282 84 H C 1.660 176.977 175.328 -0.019 0.000 1.016 84 H CA 1.286 57.322 56.048 -0.019 0.000 1.270 84 H CB -0.172 29.582 29.762 -0.013 0.000 1.394 84 H HN 0.530 nan 8.280 nan 0.000 0.568 85 T N -1.266 113.347 114.554 0.099 0.000 2.881 85 T HA -0.063 4.287 4.350 0.000 0.000 0.270 85 T C 1.264 175.972 174.700 0.014 0.000 1.068 85 T CA 0.286 62.410 62.100 0.040 0.000 1.131 85 T CB -0.071 68.803 68.868 0.010 0.000 0.871 85 T HN -0.014 nan 8.240 nan 0.000 0.479 86 S N 1.241 116.946 115.700 0.008 0.000 2.614 86 S HA 0.683 5.153 4.470 0.000 0.000 0.265 86 S C 0.596 175.188 174.600 -0.014 0.000 1.303 86 S CA -0.524 57.662 58.200 -0.024 0.000 1.000 86 S CB 0.976 64.156 63.200 -0.033 0.000 0.935 86 S HN 0.779 nan 8.310 nan 0.000 0.551 87 A N 0.643 123.447 122.820 -0.027 0.000 2.420 87 A HA 0.952 5.272 4.320 0.000 0.000 0.291 87 A C -0.269 177.323 177.584 0.015 0.000 1.228 87 A CA -0.326 51.710 52.037 -0.002 0.000 0.933 87 A CB 0.502 19.507 19.000 0.009 0.000 1.428 87 A HN 1.449 nan 8.150 nan 0.000 0.493 88 A N -0.574 122.269 122.820 0.038 0.000 2.580 88 A HA 0.581 4.901 4.320 0.000 0.000 0.301 88 A C -1.218 176.410 177.584 0.073 0.000 1.054 88 A CA -0.099 51.974 52.037 0.061 0.000 0.751 88 A CB 0.463 19.483 19.000 0.033 0.000 1.275 88 A HN 1.478 nan 8.150 nan 0.000 0.403 89 Q N 0.275 120.140 119.800 0.109 0.000 2.340 89 Q HA 0.776 5.116 4.340 0.000 0.000 0.276 89 Q C -1.163 174.918 176.000 0.135 0.000 1.048 89 Q CA -0.804 55.058 55.803 0.099 0.000 0.832 89 Q CB 2.029 30.820 28.738 0.087 0.000 1.373 89 Q HN 0.439 nan 8.270 nan 0.000 0.409 90 T N 1.887 116.510 114.554 0.115 0.000 2.743 90 T HA 0.417 4.767 4.350 0.000 0.000 0.292 90 T C -0.339 174.413 174.700 0.086 0.000 0.972 90 T CA -0.478 61.706 62.100 0.139 0.000 0.967 90 T CB 0.940 69.894 68.868 0.143 0.000 0.926 90 T HN 0.426 nan 8.240 nan 0.000 0.459 91 V N 3.277 123.236 119.914 0.074 0.000 2.509 91 V HA 0.600 4.720 4.120 0.000 0.000 0.284 91 V C 0.368 176.470 176.094 0.014 0.000 1.047 91 V CA -0.534 61.785 62.300 0.032 0.000 0.952 91 V CB 1.671 33.503 31.823 0.014 0.000 0.988 91 V HN 0.872 nan 8.190 nan 0.000 0.469 92 S N 4.933 120.634 115.700 0.002 0.000 2.659 92 S HA 0.567 5.037 4.470 0.000 0.000 0.312 92 S C -0.168 174.417 174.600 -0.026 0.000 1.114 92 S CA -0.708 57.486 58.200 -0.010 0.000 1.063 92 S CB 0.639 63.837 63.200 -0.004 0.000 0.996 92 S HN 0.783 nan 8.310 nan 0.000 0.478 93 R N 5.089 125.567 120.500 -0.037 0.000 2.688 93 R HA 0.366 4.706 4.340 0.000 0.000 0.396 93 R C 0.219 176.488 176.300 -0.051 0.000 1.081 93 R CA -0.049 56.026 56.100 -0.041 0.000 1.093 93 R CB -0.438 29.837 30.300 -0.041 0.000 1.338 93 R HN 0.929 nan 8.270 nan 0.000 0.613 94 L N -1.734 119.445 121.223 -0.074 0.000 6.963 94 L HA -0.522 3.818 4.340 0.000 0.000 0.053 94 L C 1.500 178.321 176.870 -0.081 0.000 1.740 94 L CA 1.422 56.182 54.840 -0.132 0.000 1.613 94 L CB -1.258 40.720 42.059 -0.136 0.000 2.780 94 L HN 0.336 nan 8.230 nan 0.000 1.092 95 C N -0.009 119.269 119.300 -0.036 0.000 2.391 95 C HA -0.143 4.317 4.460 0.000 0.000 0.276 95 C C 2.186 177.243 174.990 0.112 0.000 1.217 95 C CA 1.120 60.239 59.018 0.170 0.000 1.766 95 C CB -1.736 26.166 27.740 0.271 0.000 2.046 95 C HN 0.869 nan 8.230 nan 0.000 0.475 96 G N -0.114 108.705 108.800 0.031 0.000 3.026 96 G HA2 0.079 4.039 3.960 0.000 0.000 0.208 96 G HA3 0.079 4.039 3.960 0.000 0.000 0.208 96 G C 1.441 176.305 174.900 -0.060 0.000 1.169 96 G CA 0.662 45.753 45.100 -0.015 0.000 0.788 96 G HN 0.532 nan 8.290 nan 0.000 0.533 97 S N 0.883 116.556 115.700 -0.045 0.000 2.369 97 S HA -0.253 4.217 4.470 0.000 0.000 0.225 97 S C 2.601 177.138 174.600 -0.104 0.000 1.043 97 S CA 1.740 59.902 58.200 -0.064 0.000 1.074 97 S CB -0.499 62.676 63.200 -0.042 0.000 0.962 97 S HN 0.487 nan 8.310 nan 0.000 0.433 98 S N 0.673 116.301 115.700 -0.121 0.000 2.392 98 S HA -0.150 4.320 4.470 0.000 0.000 0.232 98 S C 1.862 176.362 174.600 -0.166 0.000 1.041 98 S CA 1.747 59.841 58.200 -0.176 0.000 1.026 98 S CB -0.360 62.735 63.200 -0.175 0.000 0.845 98 S HN 0.531 nan 8.310 nan 0.000 0.465 99 M N 0.275 119.773 119.600 -0.170 0.000 2.288 99 M HA 0.001 4.481 4.480 0.000 0.000 0.266 99 M C 1.959 177.977 176.300 -0.471 0.000 1.072 99 M CA 1.191 56.338 55.300 -0.255 0.000 1.132 99 M CB -0.130 32.332 32.600 -0.230 0.000 1.386 99 M HN 0.280 nan 8.290 nan 0.000 0.432 100 S N 0.863 116.353 115.700 -0.350 0.000 2.402 100 S HA -0.037 4.433 4.470 0.000 0.000 0.229 100 S C 1.978 176.491 174.600 -0.144 0.000 1.021 100 S CA 1.065 59.087 58.200 -0.296 0.000 0.974 100 S CB -0.394 62.723 63.200 -0.138 0.000 0.800 100 S HN 0.655 nan 8.310 nan 0.000 0.484 101 A N 1.853 124.607 122.820 -0.110 0.000 1.865 101 A HA -0.100 4.220 4.320 0.000 0.000 0.217 101 A C 2.116 179.695 177.584 -0.008 0.000 1.191 101 A CA 1.602 53.618 52.037 -0.035 0.000 0.623 101 A CB -0.938 18.035 19.000 -0.045 0.000 0.826 101 A HN 0.428 nan 8.150 nan 0.000 0.444 102 L N -0.154 121.054 121.223 -0.026 0.000 2.013 102 L HA -0.264 4.076 4.340 0.000 0.000 0.212 102 L C 2.308 179.251 176.870 0.123 0.000 1.073 102 L CA 2.659 57.533 54.840 0.056 0.000 0.753 102 L CB -0.978 41.135 42.059 0.090 0.000 0.890 102 L HN 0.616 nan 8.230 nan 0.000 0.432 103 H N -1.706 117.340 119.070 -0.040 0.000 2.270 103 H HA -0.147 4.409 4.556 0.000 0.000 0.299 103 H C 2.001 177.280 175.328 -0.081 0.000 1.077 103 H CA 1.382 57.391 56.048 -0.064 0.000 1.294 103 H CB -0.314 29.413 29.762 -0.059 0.000 1.371 103 H HN 0.376 nan 8.280 nan 0.000 0.491 104 T N 0.944 115.543 114.554 0.075 0.000 2.653 104 T HA -0.278 4.072 4.350 0.000 0.000 0.268 104 T C 2.321 176.959 174.700 -0.102 0.000 1.035 104 T CA 1.340 63.439 62.100 -0.002 0.000 1.154 104 T CB -0.540 68.337 68.868 0.014 0.000 0.862 104 T HN 0.476 nan 8.240 nan 0.000 0.441 105 A N 1.591 124.329 122.820 -0.137 0.000 1.858 105 A HA 0.125 4.445 4.320 0.000 0.000 0.216 105 A C 2.715 180.015 177.584 -0.475 0.000 1.190 105 A CA 2.144 53.926 52.037 -0.425 0.000 0.617 105 A CB -1.406 17.453 19.000 -0.236 0.000 0.827 105 A HN 0.535 nan 8.150 nan 0.000 0.443 106 A N -0.719 121.971 122.820 -0.217 0.000 1.869 106 A HA -0.347 3.974 4.320 0.000 0.000 0.218 106 A C 2.113 179.591 177.584 -0.177 0.000 1.203 106 A CA 2.196 54.138 52.037 -0.159 0.000 0.638 106 A CB -0.984 17.968 19.000 -0.080 0.000 0.831 106 A HN 0.656 nan 8.150 nan 0.000 0.450 107 Q N -0.997 118.717 119.800 -0.143 0.000 2.173 107 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 107 Q C 2.400 178.320 176.000 -0.132 0.000 0.989 107 Q CA 1.660 57.395 55.803 -0.114 0.000 0.872 107 Q CB -0.446 28.244 28.738 -0.080 0.000 0.909 107 Q HN 0.743 nan 8.270 nan 0.000 0.420 108 A N 0.755 123.440 122.820 -0.225 0.000 1.855 108 A HA -0.181 4.139 4.320 0.000 0.000 0.215 108 A C 2.015 179.495 177.584 -0.174 0.000 1.191 108 A CA 1.246 53.148 52.037 -0.226 0.000 0.613 108 A CB -0.669 18.062 19.000 -0.449 0.000 0.829 108 A HN 0.329 nan 8.150 nan 0.000 0.442 109 I N -0.442 119.957 120.570 -0.286 0.000 2.194 109 I HA -0.369 3.801 4.170 0.000 0.000 0.246 109 I C 2.725 178.825 176.117 -0.029 0.000 1.093 109 I CA 1.968 63.215 61.300 -0.087 0.000 1.355 109 I CB -0.456 37.492 38.000 -0.085 0.000 1.046 109 I HN 0.384 nan 8.210 nan 0.000 0.413 110 M N 0.154 119.720 119.600 -0.058 0.000 2.117 110 M HA -0.156 4.324 4.480 0.000 0.000 0.262 110 M C 2.250 178.540 176.300 -0.017 0.000 1.065 110 M CA 2.250 57.530 55.300 -0.033 0.000 1.114 110 M CB -0.931 31.640 32.600 -0.049 0.000 1.361 110 M HN 0.359 nan 8.290 nan 0.000 0.408 111 T N -2.287 112.255 114.554 -0.020 0.000 3.163 111 T HA 0.247 4.597 4.350 0.000 0.000 0.260 111 T C 1.402 176.112 174.700 0.017 0.000 1.156 111 T CA 0.534 62.632 62.100 -0.004 0.000 1.072 111 T CB -0.485 68.379 68.868 -0.006 0.000 0.937 111 T HN 0.685 nan 8.240 nan 0.000 0.528 112 G N 1.824 110.642 108.800 0.029 0.000 2.160 112 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 112 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 112 G C 0.187 175.131 174.900 0.073 0.000 1.022 112 G CA -0.063 45.067 45.100 0.050 0.000 0.741 112 G HN 0.553 nan 8.290 nan 0.000 0.508 113 N N 0.993 119.752 118.700 0.099 0.000 2.538 113 N HA 0.502 5.242 4.740 0.000 0.000 0.291 113 N C 0.718 176.393 175.510 0.275 0.000 1.323 113 N CA 0.977 54.110 53.050 0.138 0.000 0.934 113 N CB 0.835 39.390 38.487 0.115 0.000 1.255 113 N HN 1.283 nan 8.380 nan 0.000 0.509 114 G N -0.573 108.391 108.800 0.273 0.000 2.350 114 G HA2 0.003 3.963 3.960 0.000 0.000 0.304 114 G HA3 0.003 3.963 3.960 0.000 0.000 0.304 114 G C -0.821 174.292 174.900 0.356 0.000 1.421 114 G CA -0.402 44.938 45.100 0.400 0.000 0.934 114 G HN 0.035 nan 8.290 nan 0.000 0.632 115 D N -1.749 118.821 120.400 0.284 0.000 2.218 115 D HA 0.216 4.856 4.640 0.000 0.000 0.307 115 D C -0.007 176.428 176.300 0.225 0.000 1.086 115 D CA 0.743 54.865 54.000 0.204 0.000 0.886 115 D CB 1.909 42.767 40.800 0.096 0.000 1.645 115 D HN 0.300 nan 8.370 nan 0.000 0.523 116 V N 2.401 122.409 119.914 0.156 0.000 2.488 116 V HA 0.377 4.498 4.120 0.000 0.000 0.293 116 V C -1.061 175.059 176.094 0.044 0.000 1.027 116 V CA -0.611 61.776 62.300 0.146 0.000 0.862 116 V CB 1.486 33.335 31.823 0.044 0.000 1.008 116 V HN -0.115 nan 8.190 nan 0.000 0.428 117 F N 3.085 123.071 119.950 0.060 0.000 2.575 117 F HA 0.776 5.303 4.527 0.000 0.000 0.330 117 F C 0.071 175.925 175.800 0.091 0.000 1.056 117 F CA -1.210 56.834 58.000 0.073 0.000 0.964 117 F CB 2.172 41.217 39.000 0.075 0.000 1.258 117 F HN 0.143 nan 8.300 nan 0.000 0.484 118 V N 2.826 122.910 119.914 0.284 0.000 2.409 118 V HA 0.546 4.666 4.120 0.000 0.000 0.290 118 V C -0.908 175.376 176.094 0.316 0.000 1.017 118 V CA -0.808 61.643 62.300 0.252 0.000 0.841 118 V CB 1.497 33.436 31.823 0.194 0.000 1.003 118 V HN 0.605 nan 8.190 nan 0.000 0.426 119 V N 2.315 122.392 119.914 0.272 0.000 2.628 119 V HA 1.131 5.251 4.120 0.000 0.000 0.306 119 V C 0.235 176.367 176.094 0.063 0.000 1.045 119 V CA 0.108 62.530 62.300 0.203 0.000 0.905 119 V CB 1.273 33.166 31.823 0.117 0.000 0.997 119 V HN 0.949 nan 8.190 nan 0.000 0.436 120 G N 1.490 110.101 108.800 -0.315 0.000 2.664 120 G HA2 0.884 4.844 3.960 0.000 0.000 0.303 120 G HA3 0.884 4.844 3.960 0.000 0.000 0.303 120 G C -0.431 173.508 174.900 -1.601 0.000 1.243 120 G CA -0.254 44.192 45.100 -1.091 0.000 0.826 120 G HN 1.697 nan 8.290 nan 0.000 0.498 121 G N -1.841 105.777 108.800 -1.969 0.000 2.655 121 G HA2 0.645 4.605 3.960 0.000 0.000 0.296 121 G HA3 0.645 4.605 3.960 0.000 0.000 0.296 121 G C -2.000 172.582 174.900 -0.530 0.000 1.485 121 G CA 0.315 44.661 45.100 -1.257 0.000 0.869 121 G HN 1.566 nan 8.290 nan 0.000 0.540 122 V N 0.068 119.940 119.914 -0.070 0.000 3.130 122 V HA 0.985 5.105 4.120 0.000 0.000 0.310 122 V C -1.514 174.646 176.094 0.110 0.000 1.158 122 V CA -0.877 61.544 62.300 0.201 0.000 1.029 122 V CB 2.400 34.534 31.823 0.518 0.000 1.057 122 V HN 1.096 nan 8.190 nan 0.000 0.436 123 E N 2.338 122.579 120.200 0.067 0.000 2.651 123 E HA 0.253 4.603 4.350 0.000 0.000 0.360 123 E C -1.641 174.962 176.600 0.006 0.000 0.932 123 E CA -0.326 56.106 56.400 0.053 0.000 0.761 123 E CB 0.378 30.073 29.700 -0.008 0.000 1.462 123 E HN 0.769 nan 8.360 nan 0.000 0.392 124 H N 6.593 125.652 119.070 -0.017 0.000 2.821 124 H HA 0.257 4.814 4.556 0.000 0.000 0.262 124 H C 0.630 175.930 175.328 -0.048 0.000 1.402 124 H CA -0.052 55.950 56.048 -0.077 0.000 1.293 124 H CB 0.381 30.091 29.762 -0.085 0.000 1.533 124 H HN 0.676 nan 8.280 nan 0.000 0.528 125 M N 1.683 121.259 119.600 -0.041 0.000 2.557 125 M HA -0.012 4.468 4.480 0.000 0.000 0.259 125 M C 2.126 178.457 176.300 0.052 0.000 1.086 125 M CA 0.951 56.257 55.300 0.010 0.000 1.096 125 M CB 0.288 32.831 32.600 -0.095 0.000 1.424 125 M HN 0.525 nan 8.290 nan 0.000 0.488 126 G N -0.754 108.073 108.800 0.046 0.000 2.408 126 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 126 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 126 G C 1.162 176.214 174.900 0.253 0.000 1.156 126 G CA 0.449 45.606 45.100 0.094 0.000 0.793 126 G HN 0.536 nan 8.290 nan 0.000 0.535 127 H N -1.478 117.775 119.070 0.305 0.000 2.547 127 H HA 0.264 4.820 4.556 0.000 0.000 0.272 127 H C 0.074 175.386 175.328 -0.026 0.000 0.971 127 H CA 0.025 56.083 56.048 0.016 0.000 1.245 127 H CB 1.037 30.650 29.762 -0.248 0.000 1.440 127 H HN 0.137 nan 8.280 nan 0.000 0.540 128 V N 2.623 122.643 119.914 0.176 0.000 2.384 128 V HA 0.049 4.169 4.120 0.000 0.000 0.257 128 V C 0.063 176.249 176.094 0.153 0.000 0.969 128 V CA -0.730 61.639 62.300 0.114 0.000 0.910 128 V CB 0.625 32.545 31.823 0.161 0.000 1.150 128 V HN 0.333 nan 8.190 nan 0.000 0.481 129 S N 3.118 118.892 115.700 0.124 0.000 2.553 129 S HA -0.054 4.416 4.470 0.000 0.000 0.293 129 S C 1.456 176.185 174.600 0.216 0.000 1.296 129 S CA 0.594 58.886 58.200 0.154 0.000 1.046 129 S CB 0.278 63.562 63.200 0.139 0.000 0.810 129 S HN 0.894 nan 8.310 nan 0.000 0.505 130 M N 0.927 120.663 119.600 0.226 0.000 2.539 130 M HA 0.061 4.541 4.480 0.000 0.000 0.261 130 M C 0.658 177.092 176.300 0.224 0.000 1.069 130 M CA 1.351 56.834 55.300 0.305 0.000 1.081 130 M CB -0.313 32.549 32.600 0.437 0.000 1.412 130 M HN 0.508 nan 8.290 nan 0.000 0.482 131 M N -0.518 119.199 119.600 0.195 0.000 2.405 131 M HA 0.257 4.737 4.480 0.000 0.000 0.292 131 M C -0.369 176.022 176.300 0.151 0.000 1.111 131 M CA -0.127 55.264 55.300 0.152 0.000 0.979 131 M CB -1.288 31.393 32.600 0.135 0.000 1.426 131 M HN 0.273 nan 8.290 nan 0.000 0.509 132 H N 0.584 119.705 119.070 0.086 0.000 2.690 132 H HA 0.464 5.020 4.556 0.000 0.000 0.314 132 H C 0.883 176.247 175.328 0.060 0.000 1.069 132 H CA 0.979 57.069 56.048 0.071 0.000 1.436 132 H CB 0.509 30.317 29.762 0.077 0.000 1.462 132 H HN 0.597 nan 8.280 nan 0.000 0.511 133 G N 4.035 112.520 108.800 -0.524 0.000 2.370 133 G HA2 -0.162 3.798 3.960 0.000 0.000 0.295 133 G HA3 -0.162 3.798 3.960 0.000 0.000 0.295 133 G C -0.836 173.983 174.900 -0.136 0.000 1.045 133 G CA 0.356 45.235 45.100 -0.368 0.000 1.199 133 G HN 0.618 nan 8.290 nan 0.000 0.513 134 V N 0.611 120.477 119.914 -0.079 0.000 2.407 134 V HA 0.489 4.609 4.120 0.000 0.000 0.291 134 V C -0.295 175.782 176.094 -0.029 0.000 1.018 134 V CA -0.668 61.612 62.300 -0.033 0.000 0.842 134 V CB 2.031 33.854 31.823 0.001 0.000 0.996 134 V HN 0.421 nan 8.190 nan 0.000 0.426 135 D N 5.495 125.877 120.400 -0.031 0.000 2.472 135 D HA 0.514 5.154 4.640 0.000 0.000 0.234 135 D C -2.363 173.920 176.300 -0.028 0.000 1.088 135 D CA -1.195 52.787 54.000 -0.030 0.000 0.882 135 D CB 1.307 42.084 40.800 -0.037 0.000 1.037 135 D HN 0.359 nan 8.370 nan 0.000 0.520 136 P HA 0.125 nan 4.420 nan 0.000 0.267 136 P C -0.654 176.628 177.300 -0.031 0.000 1.209 136 P CA -0.339 62.753 63.100 -0.013 0.000 0.763 136 P CB 0.425 32.127 31.700 0.004 0.000 0.816 137 N N 4.561 123.236 118.700 -0.042 0.000 2.408 137 N HA 0.144 4.884 4.740 0.000 0.000 0.257 137 N C -1.699 173.790 175.510 -0.035 0.000 1.064 137 N CA -2.085 50.912 53.050 -0.088 0.000 0.952 137 N CB 0.583 39.006 38.487 -0.108 0.000 1.093 137 N HN 0.129 nan 8.380 nan 0.000 0.490 138 P HA -0.139 nan 4.420 nan 0.000 0.218 138 P C 0.265 177.694 177.300 0.214 0.000 1.148 138 P CA 1.421 64.577 63.100 0.093 0.000 0.822 138 P CB -0.004 31.770 31.700 0.124 0.000 0.784 139 H N -2.377 116.731 119.070 0.064 0.000 2.560 139 H HA -0.038 4.518 4.556 0.000 0.000 0.283 139 H C 1.867 177.293 175.328 0.163 0.000 1.028 139 H CA 0.229 56.345 56.048 0.113 0.000 1.221 139 H CB -0.204 29.619 29.762 0.100 0.000 1.363 139 H HN 0.113 nan 8.280 nan 0.000 0.594 140 M N 0.653 120.376 119.600 0.206 0.000 2.156 140 M HA -0.084 4.396 4.480 0.000 0.000 0.264 140 M C 2.021 178.426 176.300 0.176 0.000 1.067 140 M CA 1.312 56.709 55.300 0.162 0.000 1.131 140 M CB 0.004 32.650 32.600 0.077 0.000 1.368 140 M HN -0.093 nan 8.290 nan 0.000 0.416 141 S N 0.518 116.297 115.700 0.131 0.000 2.493 141 S HA -0.101 4.369 4.470 0.000 0.000 0.243 141 S C 1.641 176.288 174.600 0.077 0.000 0.991 141 S CA 1.028 59.281 58.200 0.090 0.000 0.957 141 S CB -0.604 62.637 63.200 0.067 0.000 0.756 141 S HN 0.477 nan 8.310 nan 0.000 0.521 142 L N -0.242 121.052 121.223 0.119 0.000 2.162 142 L HA 0.135 4.475 4.340 0.000 0.000 0.205 142 L C 1.310 178.095 176.870 -0.143 0.000 1.086 142 L CA 1.652 56.478 54.840 -0.024 0.000 0.778 142 L CB -0.296 41.735 42.059 -0.047 0.000 0.928 142 L HN 0.260 nan 8.230 nan 0.000 0.446 143 Y N -1.440 118.872 120.300 0.020 0.000 2.462 143 Y HA 0.623 5.173 4.550 0.000 0.000 0.253 143 Y C 0.896 176.803 175.900 0.011 0.000 1.095 143 Y CA 0.011 58.119 58.100 0.013 0.000 1.283 143 Y CB -0.150 38.320 38.460 0.016 0.000 1.138 143 Y HN 0.112 nan 8.280 nan 0.000 0.522 144 A N -0.118 122.802 122.820 0.166 0.000 2.535 144 A HA 0.868 5.188 4.320 0.000 0.000 0.296 144 A C -1.285 176.337 177.584 0.064 0.000 1.248 144 A CA -0.516 51.577 52.037 0.094 0.000 0.686 144 A CB 0.122 19.173 19.000 0.085 0.000 1.315 144 A HN 0.028 nan 8.150 nan 0.000 0.460 145 A N 0.128 122.974 122.820 0.043 0.000 2.260 145 A HA 0.525 4.845 4.320 0.000 0.000 0.308 145 A C 0.827 178.430 177.584 0.032 0.000 1.254 145 A CA -0.036 52.020 52.037 0.032 0.000 0.874 145 A CB 0.384 19.395 19.000 0.019 0.000 1.153 145 A HN 0.874 nan 8.150 nan 0.000 0.527 146 K N 2.446 122.867 120.400 0.035 0.000 2.211 146 K HA -0.180 4.141 4.320 0.000 0.000 0.204 146 K C 1.701 178.317 176.600 0.028 0.000 1.047 146 K CA 1.636 57.943 56.287 0.034 0.000 0.935 146 K CB -0.107 32.414 32.500 0.035 0.000 0.728 146 K HN 0.784 nan 8.250 nan 0.000 0.452 147 A N 0.301 123.135 122.820 0.023 0.000 2.067 147 A HA -0.053 4.267 4.320 0.000 0.000 0.219 147 A C 1.924 179.513 177.584 0.008 0.000 1.158 147 A CA 1.442 53.490 52.037 0.018 0.000 0.661 147 A CB -0.262 18.746 19.000 0.013 0.000 0.801 147 A HN 0.308 nan 8.150 nan 0.000 0.452 148 S N -0.190 115.515 115.700 0.008 0.000 2.537 148 S HA -0.027 4.444 4.470 0.000 0.000 0.240 148 S C 1.821 176.424 174.600 0.005 0.000 0.981 148 S CA 0.771 58.971 58.200 0.000 0.000 0.948 148 S CB -0.290 62.915 63.200 0.007 0.000 0.759 148 S HN 0.764 nan 8.310 nan 0.000 0.531 149 G N 1.433 110.242 108.800 0.015 0.000 2.395 149 G HA2 -0.006 3.954 3.960 0.000 0.000 0.214 149 G HA3 -0.006 3.954 3.960 0.000 0.000 0.214 149 G C 0.471 175.392 174.900 0.035 0.000 1.177 149 G CA -0.103 45.011 45.100 0.023 0.000 0.794 149 G HN 0.433 nan 8.290 nan 0.000 0.532 150 M N 2.270 121.894 119.600 0.040 0.000 2.802 150 M HA 0.102 4.582 4.480 0.000 0.000 0.335 150 M C 1.465 177.759 176.300 -0.011 0.000 1.744 150 M CA -0.188 55.148 55.300 0.059 0.000 1.363 150 M CB 0.724 33.371 32.600 0.078 0.000 1.965 150 M HN 0.042 nan 8.290 nan 0.000 0.460 151 M N 1.557 121.188 119.600 0.050 0.000 2.143 151 M HA -0.167 4.313 4.480 0.000 0.000 0.258 151 M C 2.067 178.206 176.300 -0.268 0.000 1.071 151 M CA 2.088 57.428 55.300 0.066 0.000 1.088 151 M CB -1.816 30.961 32.600 0.294 0.000 1.360 151 M HN 0.859 nan 8.290 nan 0.000 0.404 152 G N 0.089 108.480 108.800 -0.682 0.000 2.418 152 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 152 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 152 G C 1.698 175.772 174.900 -1.377 0.000 1.158 152 G CA 0.538 44.297 45.100 -2.235 0.000 0.771 152 G HN 0.448 nan 8.290 nan 0.000 0.545 153 L N 1.248 122.084 121.223 -0.645 0.000 2.093 153 L HA -0.064 4.276 4.340 0.000 0.000 0.208 153 L C 3.238 179.935 176.870 -0.288 0.000 1.085 153 L CA 1.645 56.294 54.840 -0.318 0.000 0.755 153 L CB -1.054 40.933 42.059 -0.121 0.000 0.904 153 L HN 0.413 nan 8.230 nan 0.000 0.435 154 T N -2.761 111.629 114.554 -0.275 0.000 3.007 154 T HA -0.035 4.315 4.350 0.000 0.000 0.270 154 T C 1.745 176.310 174.700 -0.225 0.000 1.107 154 T CA 0.885 62.879 62.100 -0.178 0.000 1.118 154 T CB -0.071 68.741 68.868 -0.092 0.000 0.889 154 T HN 0.327 nan 8.240 nan 0.000 0.506 155 A N 1.373 123.926 122.820 -0.445 0.000 1.911 155 A HA 0.123 4.443 4.320 0.000 0.000 0.212 155 A C 2.448 179.853 177.584 -0.298 0.000 1.189 155 A CA 0.499 52.265 52.037 -0.453 0.000 0.639 155 A CB -0.297 18.057 19.000 -1.077 0.000 0.839 155 A HN 0.348 nan 8.150 nan 0.000 0.449 156 E N -0.321 119.689 120.200 -0.317 0.000 2.049 156 E HA -0.267 4.083 4.350 0.000 0.000 0.198 156 E C 1.993 178.533 176.600 -0.100 0.000 1.007 156 E CA 1.765 58.066 56.400 -0.165 0.000 0.809 156 E CB -0.420 29.202 29.700 -0.130 0.000 0.749 156 E HN 0.704 nan 8.360 nan 0.000 0.450 157 M N 0.323 119.862 119.600 -0.102 0.000 2.086 157 M HA -0.144 4.336 4.480 0.000 0.000 0.261 157 M C 2.319 178.593 176.300 -0.044 0.000 1.067 157 M CA 1.243 56.507 55.300 -0.060 0.000 1.116 157 M CB -0.063 32.502 32.600 -0.058 0.000 1.348 157 M HN 0.079 nan 8.290 nan 0.000 0.407 158 L N -0.293 120.889 121.223 -0.068 0.000 2.083 158 L HA -0.118 4.222 4.340 0.000 0.000 0.209 158 L C 2.321 179.171 176.870 -0.033 0.000 1.083 158 L CA 1.495 56.291 54.840 -0.072 0.000 0.752 158 L CB -0.899 41.098 42.059 -0.102 0.000 0.899 158 L HN 0.541 nan 8.230 nan 0.000 0.433 159 G N -0.343 108.436 108.800 -0.035 0.000 2.421 159 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 159 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 159 G C 1.633 176.554 174.900 0.036 0.000 1.171 159 G CA 0.570 45.671 45.100 0.001 0.000 0.775 159 G HN 0.298 nan 8.290 nan 0.000 0.543 160 K N -0.215 120.196 120.400 0.018 0.000 2.002 160 K HA 0.030 4.351 4.320 0.000 0.000 0.209 160 K C 2.670 179.292 176.600 0.037 0.000 1.048 160 K CA 1.352 57.651 56.287 0.020 0.000 0.930 160 K CB -0.310 32.191 32.500 0.003 0.000 0.714 160 K HN 0.249 nan 8.250 nan 0.000 0.438 161 M N 0.056 119.690 119.600 0.057 0.000 2.260 161 M HA -0.184 4.297 4.480 0.000 0.000 0.261 161 M C 1.036 177.380 176.300 0.073 0.000 1.066 161 M CA 1.538 56.879 55.300 0.070 0.000 1.082 161 M CB -0.246 32.421 32.600 0.112 0.000 1.388 161 M HN 0.208 nan 8.290 nan 0.000 0.419 162 H N -1.003 118.044 119.070 -0.037 0.000 2.594 162 H HA 0.313 4.869 4.556 0.000 0.000 0.279 162 H C 0.739 176.057 175.328 -0.016 0.000 1.042 162 H CA 0.125 56.159 56.048 -0.024 0.000 1.177 162 H CB 0.021 29.777 29.762 -0.010 0.000 1.524 162 H HN 0.396 nan 8.280 nan 0.000 0.537 163 G N 1.544 110.385 108.800 0.067 0.000 2.372 163 G HA2 -0.281 3.680 3.960 0.000 0.000 0.290 163 G HA3 -0.281 3.680 3.960 0.000 0.000 0.290 163 G C -0.503 174.423 174.900 0.043 0.000 0.965 163 G CA 0.022 45.144 45.100 0.036 0.000 1.263 163 G HN 0.200 nan 8.290 nan 0.000 0.498 164 I N 1.475 122.074 120.570 0.049 0.000 2.331 164 I HA 0.439 4.609 4.170 0.000 0.000 0.292 164 I C 0.985 177.125 176.117 0.037 0.000 0.998 164 I CA -0.604 60.720 61.300 0.040 0.000 1.267 164 I CB 1.691 39.712 38.000 0.035 0.000 1.386 164 I HN 0.462 nan 8.210 nan 0.000 0.476 165 S N 5.467 121.189 115.700 0.038 0.000 2.610 165 S HA 0.376 4.846 4.470 0.000 0.000 0.273 165 S C 1.166 175.797 174.600 0.052 0.000 1.274 165 S CA -0.657 57.567 58.200 0.040 0.000 1.023 165 S CB 1.376 64.597 63.200 0.036 0.000 0.962 165 S HN 0.612 nan 8.310 nan 0.000 0.523 166 R N 1.385 121.916 120.500 0.052 0.000 2.127 166 R HA -0.091 4.249 4.340 0.000 0.000 0.238 166 R C 2.316 178.658 176.300 0.070 0.000 1.134 166 R CA 2.439 58.577 56.100 0.063 0.000 0.975 166 R CB -1.521 28.812 30.300 0.054 0.000 0.865 166 R HN 0.914 nan 8.270 nan 0.000 0.447 167 E N 0.648 120.884 120.200 0.060 0.000 2.028 167 E HA -0.203 4.147 4.350 0.000 0.000 0.191 167 E C 1.965 178.612 176.600 0.078 0.000 0.988 167 E CA 1.488 57.925 56.400 0.062 0.000 0.799 167 E CB -0.810 28.920 29.700 0.050 0.000 0.755 167 E HN 0.750 nan 8.360 nan 0.000 0.447 168 Q N -0.302 119.541 119.800 0.072 0.000 2.152 168 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 168 Q C 2.591 178.665 176.000 0.122 0.000 0.985 168 Q CA 1.933 57.785 55.803 0.081 0.000 0.863 168 Q CB -0.158 28.612 28.738 0.052 0.000 0.904 168 Q HN 0.681 nan 8.270 nan 0.000 0.422 169 Q N 0.359 120.233 119.800 0.123 0.000 1.965 169 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 169 Q C 1.823 177.945 176.000 0.203 0.000 0.981 169 Q CA 1.153 57.062 55.803 0.176 0.000 0.834 169 Q CB -0.057 28.771 28.738 0.150 0.000 0.900 169 Q HN 0.373 nan 8.270 nan 0.000 0.426 170 D N 0.688 121.177 120.400 0.149 0.000 2.172 170 D HA -0.196 4.444 4.640 0.000 0.000 0.196 170 D C 1.743 178.124 176.300 0.135 0.000 0.999 170 D CA 1.408 55.487 54.000 0.132 0.000 0.856 170 D CB -0.117 40.741 40.800 0.097 0.000 0.934 170 D HN 0.283 nan 8.370 nan 0.000 0.453 171 A N 0.597 123.503 122.820 0.144 0.000 1.877 171 A HA -0.185 4.135 4.320 0.000 0.000 0.216 171 A C 2.074 179.769 177.584 0.185 0.000 1.186 171 A CA 0.999 53.121 52.037 0.142 0.000 0.620 171 A CB -0.964 18.116 19.000 0.133 0.000 0.822 171 A HN 0.236 nan 8.150 nan 0.000 0.443 172 F N 0.993 120.981 119.950 0.064 0.000 2.216 172 F HA -0.008 4.519 4.527 0.000 0.000 0.300 172 F C 2.405 178.244 175.800 0.066 0.000 1.085 172 F CA 0.617 58.653 58.000 0.061 0.000 1.326 172 F CB -0.468 38.567 39.000 0.058 0.000 1.027 172 F HN 0.259 nan 8.300 nan 0.000 0.497 173 A N -0.028 122.828 122.820 0.059 0.000 1.835 173 A HA -0.137 4.183 4.320 0.000 0.000 0.215 173 A C 2.272 179.869 177.584 0.021 0.000 1.199 173 A CA 2.093 54.127 52.037 -0.004 0.000 0.615 173 A CB -1.410 17.664 19.000 0.123 0.000 0.838 173 A HN 0.177 nan 8.150 nan 0.000 0.444 174 V N 1.015 120.983 119.914 0.090 0.000 2.660 174 V HA -0.262 3.858 4.120 0.000 0.000 0.257 174 V C 2.666 178.793 176.094 0.055 0.000 1.088 174 V CA 2.178 64.539 62.300 0.102 0.000 1.106 174 V CB -1.092 30.774 31.823 0.072 0.000 0.686 174 V HN 0.623 nan 8.190 nan 0.000 0.481 175 R N 0.249 120.737 120.500 -0.019 0.000 2.062 175 R HA -0.121 4.219 4.340 0.000 0.000 0.229 175 R C 2.574 178.806 176.300 -0.113 0.000 1.128 175 R CA 1.943 58.012 56.100 -0.052 0.000 0.960 175 R CB -0.664 29.601 30.300 -0.058 0.000 0.855 175 R HN 0.474 nan 8.270 nan 0.000 0.432 176 S N 0.157 115.693 115.700 -0.274 0.000 2.353 176 S HA -0.174 4.296 4.470 0.000 0.000 0.222 176 S C 1.952 176.471 174.600 -0.134 0.000 1.035 176 S CA 1.152 59.184 58.200 -0.281 0.000 1.025 176 S CB -0.400 62.536 63.200 -0.439 0.000 0.902 176 S HN 0.492 nan 8.310 nan 0.000 0.440 177 H N 0.694 119.736 119.070 -0.046 0.000 2.290 177 H HA -0.084 4.472 4.556 0.000 0.000 0.298 177 H C 2.848 178.201 175.328 0.042 0.000 1.087 177 H CA 2.137 58.189 56.048 0.007 0.000 1.291 177 H CB -1.059 28.697 29.762 -0.009 0.000 1.369 177 H HN 0.678 nan 8.280 nan 0.000 0.492 178 Q N 1.777 121.671 119.800 0.157 0.000 2.002 178 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 178 Q C 2.765 178.829 176.000 0.107 0.000 0.988 178 Q CA 1.693 57.571 55.803 0.126 0.000 0.843 178 Q CB -1.125 27.661 28.738 0.080 0.000 0.908 178 Q HN 0.497 nan 8.270 nan 0.000 0.420 179 L N 0.026 121.283 121.223 0.056 0.000 2.081 179 L HA -0.192 4.148 4.340 0.000 0.000 0.212 179 L C 3.011 179.883 176.870 0.004 0.000 1.080 179 L CA 1.148 56.005 54.840 0.029 0.000 0.754 179 L CB -0.667 41.411 42.059 0.032 0.000 0.893 179 L HN 0.593 nan 8.230 nan 0.000 0.433 180 A N -0.457 122.396 122.820 0.055 0.000 1.873 180 A HA -0.291 4.029 4.320 0.000 0.000 0.215 180 A C 2.130 179.744 177.584 0.051 0.000 1.186 180 A CA 1.913 54.005 52.037 0.091 0.000 0.616 180 A CB -0.835 18.269 19.000 0.172 0.000 0.823 180 A HN 0.519 nan 8.150 nan 0.000 0.442 181 H N 0.018 119.103 119.070 0.025 0.000 2.319 181 H HA -0.129 4.427 4.556 0.000 0.000 0.299 181 H C 2.021 177.310 175.328 -0.065 0.000 1.092 181 H CA 2.287 58.340 56.048 0.008 0.000 1.302 181 H CB -0.179 29.596 29.762 0.022 0.000 1.373 181 H HN 0.477 nan 8.280 nan 0.000 0.497 182 K N -0.156 120.150 120.400 -0.157 0.000 2.001 182 K HA -0.192 4.128 4.320 0.000 0.000 0.214 182 K C 2.359 178.757 176.600 -0.337 0.000 1.050 182 K CA 1.525 57.674 56.287 -0.231 0.000 0.934 182 K CB -0.475 31.965 32.500 -0.099 0.000 0.718 182 K HN 0.365 nan 8.250 nan 0.000 0.443 183 A N 0.365 122.932 122.820 -0.422 0.000 1.940 183 A HA -0.172 4.148 4.320 0.000 0.000 0.219 183 A C 2.182 179.333 177.584 -0.722 0.000 1.176 183 A CA 2.296 53.888 52.037 -0.742 0.000 0.631 183 A CB -1.021 17.210 19.000 -1.281 0.000 0.814 183 A HN 0.499 nan 8.150 nan 0.000 0.446 184 T N -0.229 114.014 114.554 -0.519 0.000 2.674 184 T HA -0.133 4.217 4.350 0.000 0.000 0.265 184 T C 1.937 176.517 174.700 -0.200 0.000 1.039 184 T CA 1.739 63.716 62.100 -0.205 0.000 1.150 184 T CB -0.571 68.303 68.868 0.010 0.000 0.864 184 T HN 0.197 nan 8.240 nan 0.000 0.427 185 V N 1.576 121.308 119.914 -0.304 0.000 2.231 185 V HA -0.194 3.926 4.120 0.000 0.000 0.248 185 V C 2.088 178.074 176.094 -0.180 0.000 1.054 185 V CA 1.788 63.938 62.300 -0.250 0.000 1.015 185 V CB -0.688 30.937 31.823 -0.330 0.000 0.638 185 V HN 0.544 nan 8.190 nan 0.000 0.444 186 E N 0.359 120.434 120.200 -0.208 0.000 2.520 186 E HA 0.136 4.486 4.350 0.000 0.000 0.201 186 E C 1.512 178.024 176.600 -0.145 0.000 1.122 186 E CA 0.474 56.778 56.400 -0.160 0.000 0.896 186 E CB -0.638 28.963 29.700 -0.164 0.000 0.891 186 E HN 0.711 nan 8.360 nan 0.000 0.533 187 G N 1.882 110.600 108.800 -0.137 0.000 2.296 187 G HA2 -0.350 3.610 3.960 0.000 0.000 0.282 187 G HA3 -0.350 3.610 3.960 0.000 0.000 0.282 187 G C 0.887 175.732 174.900 -0.091 0.000 1.014 187 G CA 0.474 45.527 45.100 -0.078 0.000 0.812 187 G HN 0.191 nan 8.290 nan 0.000 0.508 188 K N -0.822 119.435 120.400 -0.238 0.000 2.504 188 K HA 0.162 4.482 4.320 0.000 0.000 0.195 188 K C 1.546 178.079 176.600 -0.110 0.000 1.036 188 K CA 0.482 56.602 56.287 -0.279 0.000 0.984 188 K CB -0.064 32.037 32.500 -0.664 0.000 0.788 188 K HN 0.665 nan 8.250 nan 0.000 0.488 189 F N 0.036 119.914 119.950 -0.119 0.000 2.704 189 F HA 0.103 4.630 4.527 0.000 0.000 0.304 189 F C 2.186 177.974 175.800 -0.019 0.000 1.094 189 F CA -0.387 57.585 58.000 -0.046 0.000 1.275 189 F CB 0.472 39.447 39.000 -0.042 0.000 1.073 189 F HN -0.071 nan 8.300 nan 0.000 0.586 190 K N 0.925 121.418 120.400 0.156 0.000 2.063 190 K HA -0.204 4.116 4.320 0.000 0.000 0.208 190 K C 1.420 178.055 176.600 0.058 0.000 1.048 190 K CA 1.768 58.106 56.287 0.085 0.000 0.928 190 K CB -0.075 32.454 32.500 0.048 0.000 0.713 190 K HN 0.125 nan 8.250 nan 0.000 0.442 191 D N 0.473 120.913 120.400 0.067 0.000 2.144 191 D HA -0.176 4.464 4.640 0.000 0.000 0.199 191 D C 1.747 178.061 176.300 0.023 0.000 0.984 191 D CA 1.531 55.560 54.000 0.047 0.000 0.834 191 D CB 0.143 40.981 40.800 0.062 0.000 0.955 191 D HN 0.595 nan 8.370 nan 0.000 0.465 192 E N 0.054 120.275 120.200 0.035 0.000 2.276 192 E HA 0.038 4.388 4.350 0.000 0.000 0.193 192 E C 0.925 177.400 176.600 -0.209 0.000 0.983 192 E CA -0.003 56.347 56.400 -0.083 0.000 0.861 192 E CB 0.169 29.895 29.700 0.043 0.000 0.817 192 E HN 0.146 nan 8.360 nan 0.000 0.485 193 I N 2.569 123.072 120.570 -0.113 0.000 2.496 193 I HA 0.081 4.251 4.170 0.000 0.000 0.285 193 I C -0.059 176.008 176.117 -0.084 0.000 1.080 193 I CA -0.502 60.723 61.300 -0.125 0.000 1.404 193 I CB 0.898 38.858 38.000 -0.067 0.000 1.403 193 I HN 0.139 nan 8.210 nan 0.000 0.539 194 I N 8.419 128.934 120.570 -0.091 0.000 2.328 194 I HA 0.324 4.494 4.170 0.000 0.000 0.287 194 I C -2.080 174.034 176.117 -0.004 0.000 1.012 194 I CA -2.415 58.857 61.300 -0.047 0.000 1.195 194 I CB 0.722 38.690 38.000 -0.054 0.000 1.350 194 I HN 0.169 nan 8.210 nan 0.000 0.464 195 P HA 0.124 nan 4.420 nan 0.000 0.266 195 P C -0.447 176.889 177.300 0.061 0.000 1.186 195 P CA 0.244 63.365 63.100 0.035 0.000 0.767 195 P CB 0.618 32.338 31.700 0.033 0.000 0.820 196 M N 0.955 120.595 119.600 0.066 0.000 2.414 196 M HA 0.171 4.651 4.480 0.000 0.000 0.287 196 M C -1.321 174.993 176.300 0.023 0.000 1.181 196 M CA -0.583 54.752 55.300 0.059 0.000 0.933 196 M CB 1.868 34.509 32.600 0.068 0.000 1.732 196 M HN 0.211 nan 8.290 nan 0.000 0.486 197 Q N 1.831 121.607 119.800 -0.040 0.000 2.330 197 Q HA 0.499 4.840 4.340 0.000 0.000 0.279 197 Q C -0.041 175.851 176.000 -0.180 0.000 1.024 197 Q CA 0.656 56.401 55.803 -0.097 0.000 0.900 197 Q CB 1.067 29.717 28.738 -0.146 0.000 1.221 197 Q HN 0.824 nan 8.270 nan 0.000 0.396 198 G N 1.248 109.887 108.800 -0.268 0.000 2.721 198 G HA2 0.554 4.514 3.960 0.000 0.000 0.296 198 G HA3 0.554 4.514 3.960 0.000 0.000 0.296 198 G C -2.039 172.579 174.900 -0.470 0.000 1.383 198 G CA -0.554 44.262 45.100 -0.472 0.000 0.788 198 G HN 0.462 nan 8.290 nan 0.000 0.500 199 Y N 0.744 120.980 120.300 -0.108 0.000 2.338 199 Y HA 0.395 4.945 4.550 0.000 0.000 0.333 199 Y C 0.075 176.058 175.900 0.138 0.000 0.968 199 Y CA -1.076 57.079 58.100 0.092 0.000 1.123 199 Y CB 1.836 40.327 38.460 0.052 0.000 1.165 199 Y HN 0.782 nan 8.280 nan 0.000 0.452 200 D N 0.313 120.928 120.400 0.357 0.000 2.393 200 D HA 0.081 4.722 4.640 0.000 0.000 0.246 200 D C 0.741 177.092 176.300 0.085 0.000 1.275 200 D CA -0.252 53.899 54.000 0.251 0.000 0.979 200 D CB 0.849 41.722 40.800 0.121 0.000 1.101 200 D HN 0.505 nan 8.370 nan 0.000 0.505 201 E N -0.189 120.018 120.200 0.012 0.000 2.110 201 E HA -0.293 4.057 4.350 0.000 0.000 0.225 201 E C 1.591 178.139 176.600 -0.087 0.000 1.063 201 E CA 2.150 58.526 56.400 -0.040 0.000 0.906 201 E CB -0.496 29.162 29.700 -0.070 0.000 0.795 201 E HN 0.442 nan 8.360 nan 0.000 0.479 202 N N -0.304 118.245 118.700 -0.253 0.000 2.519 202 N HA -0.074 4.666 4.740 0.000 0.000 0.186 202 N C 0.900 176.380 175.510 -0.050 0.000 1.062 202 N CA 1.306 54.176 53.050 -0.301 0.000 0.910 202 N CB 0.282 38.265 38.487 -0.840 0.000 0.958 202 N HN 0.403 nan 8.380 nan 0.000 0.445 203 G N 0.070 108.905 108.800 0.058 0.000 2.130 203 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 203 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 203 G C -0.421 174.844 174.900 0.608 0.000 0.999 203 G CA -0.575 44.704 45.100 0.298 0.000 0.686 203 G HN 0.137 nan 8.290 nan 0.000 0.515 204 F N 0.113 120.190 119.950 0.212 0.000 2.438 204 F HA 0.577 5.104 4.527 0.000 0.000 0.356 204 F C 0.772 176.638 175.800 0.110 0.000 1.099 204 F CA -2.121 55.972 58.000 0.155 0.000 1.185 204 F CB 1.083 40.134 39.000 0.086 0.000 1.115 204 F HN 0.106 nan 8.300 nan 0.000 0.526 205 L N 5.914 127.253 121.223 0.194 0.000 2.410 205 L HA 0.311 4.651 4.340 0.000 0.000 0.273 205 L C -0.156 176.678 176.870 -0.060 0.000 1.144 205 L CA 0.269 55.001 54.840 -0.180 0.000 0.863 205 L CB -0.345 41.624 42.059 -0.149 0.000 1.140 205 L HN 0.828 nan 8.230 nan 0.000 0.463 206 K N 4.153 124.511 120.400 -0.070 0.000 2.615 206 K HA 0.518 4.838 4.320 0.000 0.000 0.291 206 K C -1.531 175.122 176.600 0.088 0.000 1.017 206 K CA -0.937 55.360 56.287 0.016 0.000 0.882 206 K CB 0.714 33.231 32.500 0.027 0.000 1.522 206 K HN 0.446 nan 8.250 nan 0.000 0.412 207 I N 1.581 122.179 120.570 0.047 0.000 2.396 207 I HA 0.340 4.510 4.170 0.000 0.000 0.292 207 I C -0.834 175.320 176.117 0.061 0.000 0.999 207 I CA -0.807 60.551 61.300 0.097 0.000 1.310 207 I CB 0.580 38.602 38.000 0.036 0.000 1.404 207 I HN 0.380 nan 8.210 nan 0.000 0.496 208 F N 4.027 123.871 119.950 -0.178 0.000 2.480 208 F HA 0.304 4.831 4.527 0.000 0.000 0.329 208 F C 0.772 176.423 175.800 -0.249 0.000 1.091 208 F CA -0.945 56.849 58.000 -0.343 0.000 0.972 208 F CB 1.327 40.014 39.000 -0.522 0.000 1.150 208 F HN 0.510 nan 8.300 nan 0.000 0.467 209 D N 0.289 120.630 120.400 -0.098 0.000 2.562 209 D HA 0.054 4.694 4.640 0.000 0.000 0.246 209 D C -0.635 175.726 176.300 0.102 0.000 1.347 209 D CA 0.149 54.163 54.000 0.024 0.000 0.800 209 D CB -0.223 40.620 40.800 0.072 0.000 1.111 209 D HN 0.438 nan 8.370 nan 0.000 0.508 210 Y N -0.846 119.515 120.300 0.102 0.000 2.693 210 Y HA 0.686 5.236 4.550 0.000 0.000 0.331 210 Y C -0.996 174.978 175.900 0.123 0.000 1.092 210 Y CA -1.300 56.862 58.100 0.104 0.000 1.131 210 Y CB 0.711 39.218 38.460 0.079 0.000 1.318 210 Y HN -0.375 nan 8.280 nan 0.000 0.510 211 D N 1.141 121.758 120.400 0.362 0.000 2.381 211 D HA 0.175 4.815 4.640 0.000 0.000 0.235 211 D C -0.019 176.471 176.300 0.318 0.000 1.068 211 D CA -0.210 53.925 54.000 0.225 0.000 0.832 211 D CB 1.919 42.815 40.800 0.160 0.000 1.101 211 D HN 0.787 nan 8.370 nan 0.000 0.515 212 E N 0.659 121.008 120.200 0.248 0.000 2.110 212 E HA -0.175 4.175 4.350 0.000 0.000 0.193 212 E C 1.935 178.632 176.600 0.163 0.000 0.988 212 E CA 1.467 58.016 56.400 0.248 0.000 0.804 212 E CB 0.115 29.906 29.700 0.151 0.000 0.745 212 E HN 0.557 nan 8.360 nan 0.000 0.458 213 T N 0.641 115.267 114.554 0.120 0.000 2.685 213 T HA -0.211 4.140 4.350 0.000 0.000 0.268 213 T C 1.213 176.015 174.700 0.171 0.000 1.034 213 T CA 0.780 62.947 62.100 0.111 0.000 1.149 213 T CB -0.827 68.085 68.868 0.074 0.000 0.860 213 T HN 0.033 nan 8.240 nan 0.000 0.449 214 I N 2.067 122.758 120.570 0.200 0.000 2.741 214 I HA 0.152 4.322 4.170 0.000 0.000 0.288 214 I C 0.753 176.975 176.117 0.175 0.000 1.192 214 I CA 0.078 61.538 61.300 0.266 0.000 1.426 214 I CB 0.132 38.290 38.000 0.264 0.000 1.367 214 I HN 0.104 nan 8.210 nan 0.000 0.563 215 R N 9.024 129.598 120.500 0.123 0.000 2.494 215 R HA 0.344 4.684 4.340 0.000 0.000 0.284 215 R C -2.193 173.930 176.300 -0.294 0.000 1.525 215 R CA -1.745 54.247 56.100 -0.181 0.000 1.460 215 R CB 0.617 30.720 30.300 -0.328 0.000 1.134 215 R HN 0.224 nan 8.270 nan 0.000 0.592 216 P HA -0.136 nan 4.420 nan 0.000 0.223 216 P C -0.103 177.066 177.300 -0.218 0.000 1.144 216 P CA 1.086 64.021 63.100 -0.274 0.000 0.783 216 P CB 0.178 31.517 31.700 -0.601 0.000 0.771 217 D N -2.018 118.261 120.400 -0.201 0.000 2.323 217 D HA -0.021 4.619 4.640 0.000 0.000 0.239 217 D C -0.255 175.961 176.300 -0.141 0.000 1.129 217 D CA 0.297 54.209 54.000 -0.148 0.000 0.865 217 D CB -0.762 39.965 40.800 -0.122 0.000 0.913 217 D HN 0.057 nan 8.370 nan 0.000 0.517 218 T N 1.245 115.690 114.554 -0.183 0.000 2.780 218 T HA 0.399 4.749 4.350 0.000 0.000 0.294 218 T C 0.370 175.033 174.700 -0.061 0.000 0.949 218 T CA -0.197 61.811 62.100 -0.154 0.000 1.074 218 T CB 1.352 70.057 68.868 -0.271 0.000 0.910 218 T HN 0.296 nan 8.240 nan 0.000 0.501 219 T N 0.609 115.144 114.554 -0.032 0.000 2.903 219 T HA 0.478 4.828 4.350 0.000 0.000 0.299 219 T C 1.281 175.989 174.700 0.013 0.000 1.093 219 T CA -1.030 61.068 62.100 -0.004 0.000 1.002 219 T CB 1.038 69.900 68.868 -0.011 0.000 1.127 219 T HN 0.300 nan 8.240 nan 0.000 0.488 220 L N 0.302 121.541 121.223 0.026 0.000 2.129 220 L HA -0.168 4.172 4.340 0.000 0.000 0.212 220 L C 2.472 179.358 176.870 0.026 0.000 1.087 220 L CA 1.592 56.453 54.840 0.035 0.000 0.757 220 L CB -0.581 41.501 42.059 0.038 0.000 0.896 220 L HN 0.750 nan 8.230 nan 0.000 0.434 221 E N -0.452 119.758 120.200 0.016 0.000 2.150 221 E HA -0.154 4.196 4.350 0.000 0.000 0.193 221 E C 2.312 178.917 176.600 0.007 0.000 0.985 221 E CA 1.396 57.802 56.400 0.011 0.000 0.814 221 E CB -0.125 29.577 29.700 0.004 0.000 0.752 221 E HN 0.537 nan 8.360 nan 0.000 0.466 222 S N 0.167 115.869 115.700 0.002 0.000 2.406 222 S HA 0.022 4.492 4.470 0.000 0.000 0.224 222 S C 1.907 176.512 174.600 0.009 0.000 1.030 222 S CA 0.316 58.515 58.200 -0.003 0.000 0.958 222 S CB -0.276 62.911 63.200 -0.020 0.000 0.811 222 S HN 0.151 nan 8.310 nan 0.000 0.489 223 L N 1.148 122.384 121.223 0.021 0.000 2.395 223 L HA 0.188 4.528 4.340 0.000 0.000 0.218 223 L C 2.926 179.821 176.870 0.041 0.000 1.130 223 L CA 0.762 55.626 54.840 0.039 0.000 0.826 223 L CB -0.656 41.439 42.059 0.060 0.000 0.941 223 L HN 0.460 nan 8.230 nan 0.000 0.451 224 A N 0.328 123.168 122.820 0.033 0.000 1.968 224 A HA 0.003 4.323 4.320 0.000 0.000 0.217 224 A C 2.520 180.119 177.584 0.025 0.000 1.169 224 A CA 1.291 53.346 52.037 0.031 0.000 0.638 224 A CB -0.354 18.662 19.000 0.026 0.000 0.812 224 A HN 0.344 nan 8.150 nan 0.000 0.446 225 A N -0.210 122.621 122.820 0.018 0.000 2.067 225 A HA 0.235 4.555 4.320 0.000 0.000 0.219 225 A C 1.105 178.698 177.584 0.014 0.000 1.158 225 A CA 0.181 52.226 52.037 0.013 0.000 0.661 225 A CB -0.569 18.435 19.000 0.007 0.000 0.801 225 A HN 0.472 nan 8.150 nan 0.000 0.452 226 L N -0.310 120.925 121.223 0.020 0.000 2.499 226 L HA 0.323 4.663 4.340 0.000 0.000 0.281 226 L C 0.790 177.671 176.870 0.018 0.000 1.234 226 L CA 0.253 55.105 54.840 0.020 0.000 0.839 226 L CB 0.046 42.124 42.059 0.033 0.000 1.104 226 L HN 0.343 nan 8.230 nan 0.000 0.500 227 K N 2.428 122.832 120.400 0.008 0.000 2.203 227 K HA 0.581 4.901 4.320 0.000 0.000 0.251 227 K C -2.571 174.029 176.600 -0.001 0.000 0.944 227 K CA -1.908 54.381 56.287 0.004 0.000 0.829 227 K CB 0.445 32.943 32.500 -0.005 0.000 1.125 227 K HN 0.382 nan 8.250 nan 0.000 0.430 228 P HA 0.046 nan 4.420 nan 0.000 0.258 228 P C 0.308 177.578 177.300 -0.050 0.000 1.172 228 P CA 0.638 63.747 63.100 0.016 0.000 0.762 228 P CB 0.943 32.663 31.700 0.033 0.000 0.764 229 A N 2.637 125.378 122.820 -0.131 0.000 2.021 229 A HA -0.010 4.310 4.320 0.000 0.000 0.216 229 A C 1.152 178.373 177.584 -0.605 0.000 1.163 229 A CA 1.132 52.919 52.037 -0.417 0.000 0.676 229 A CB -0.769 17.851 19.000 -0.634 0.000 0.818 229 A HN 0.492 nan 8.150 nan 0.000 0.453 230 F N -1.190 118.766 119.950 0.010 0.000 2.537 230 F HA 0.253 4.780 4.527 0.000 0.000 0.277 230 F C 1.018 176.814 175.800 -0.007 0.000 1.013 230 F CA -0.063 57.935 58.000 -0.004 0.000 1.332 230 F CB 0.195 39.170 39.000 -0.042 0.000 1.108 230 F HN 0.084 nan 8.300 nan 0.000 0.679 231 N N 2.082 120.885 118.700 0.172 0.000 2.609 231 N HA 0.185 4.925 4.740 0.000 0.000 0.234 231 N C -2.316 173.226 175.510 0.053 0.000 1.001 231 N CA -1.608 51.497 53.050 0.091 0.000 0.926 231 N CB 1.242 39.772 38.487 0.072 0.000 1.130 231 N HN -0.113 nan 8.380 nan 0.000 0.510 232 P HA -0.159 nan 4.420 nan 0.000 0.212 232 P C -0.029 177.283 177.300 0.021 0.000 1.174 232 P CA 1.984 65.096 63.100 0.021 0.000 0.934 232 P CB 0.107 31.817 31.700 0.017 0.000 0.791 233 K N 0.340 120.753 120.400 0.021 0.000 2.183 233 K HA 0.505 4.825 4.320 0.000 0.000 0.272 233 K C 0.699 177.311 176.600 0.020 0.000 1.113 233 K CA 0.038 56.336 56.287 0.018 0.000 0.949 233 K CB -1.294 31.215 32.500 0.015 0.000 1.365 233 K HN 0.540 nan 8.250 nan 0.000 0.420 234 G N 1.014 109.826 108.800 0.021 0.000 2.467 234 G HA2 0.059 4.019 3.960 0.000 0.000 0.242 234 G HA3 0.059 4.019 3.960 0.000 0.000 0.242 234 G C 0.343 175.260 174.900 0.029 0.000 1.127 234 G CA -0.186 44.928 45.100 0.022 0.000 0.924 234 G HN 1.417 nan 8.290 nan 0.000 0.499 235 G N -0.996 107.825 108.800 0.036 0.000 2.412 235 G HA2 0.767 4.727 3.960 0.000 0.000 0.318 235 G HA3 0.767 4.727 3.960 0.000 0.000 0.318 235 G C 0.876 175.808 174.900 0.053 0.000 1.146 235 G CA 0.677 45.807 45.100 0.051 0.000 0.882 235 G HN 1.179 nan 8.290 nan 0.000 0.501 236 T N -2.233 112.357 114.554 0.060 0.000 3.019 236 T HA 0.123 4.473 4.350 0.000 0.000 0.247 236 T C 0.733 175.487 174.700 0.090 0.000 0.992 236 T CA 0.168 62.305 62.100 0.061 0.000 1.036 236 T CB -0.042 68.852 68.868 0.044 0.000 1.063 236 T HN 0.249 nan 8.240 nan 0.000 0.476 237 V N 4.181 124.160 119.914 0.108 0.000 2.488 237 V HA 0.525 4.645 4.120 0.000 0.000 0.277 237 V C 0.751 176.993 176.094 0.246 0.000 1.046 237 V CA -0.202 62.204 62.300 0.176 0.000 0.986 237 V CB 0.416 32.299 31.823 0.101 0.000 0.989 237 V HN 0.802 nan 8.190 nan 0.000 0.475 238 T N 1.705 116.389 114.554 0.218 0.000 2.883 238 T HA 0.673 5.023 4.350 0.000 0.000 0.284 238 T C 1.042 175.843 174.700 0.169 0.000 1.041 238 T CA -0.121 62.061 62.100 0.138 0.000 1.007 238 T CB 1.943 70.867 68.868 0.092 0.000 1.220 238 T HN 0.606 nan 8.240 nan 0.000 0.552 239 A N -0.204 122.660 122.820 0.073 0.000 2.172 239 A HA 0.271 4.591 4.320 0.000 0.000 0.216 239 A C 2.131 179.791 177.584 0.127 0.000 1.154 239 A CA 1.427 53.516 52.037 0.087 0.000 0.701 239 A CB -1.374 17.637 19.000 0.018 0.000 0.789 239 A HN 1.073 nan 8.150 nan 0.000 0.465 240 G N -0.840 108.036 108.800 0.128 0.000 2.539 240 G HA2 0.029 3.989 3.960 0.000 0.000 0.215 240 G HA3 0.029 3.989 3.960 0.000 0.000 0.215 240 G C 1.356 176.358 174.900 0.170 0.000 1.141 240 G CA 1.338 46.521 45.100 0.138 0.000 0.806 240 G HN 0.643 nan 8.290 nan 0.000 0.533 241 T N -1.525 113.148 114.554 0.199 0.000 3.163 241 T HA 0.425 4.775 4.350 0.000 0.000 0.252 241 T C 0.700 175.568 174.700 0.279 0.000 1.056 241 T CA -0.224 62.012 62.100 0.227 0.000 0.947 241 T CB 0.448 69.460 68.868 0.240 0.000 1.016 241 T HN -0.001 nan 8.240 nan 0.000 0.554 242 S N 2.018 117.877 115.700 0.266 0.000 2.638 242 S HA 0.649 5.119 4.470 0.000 0.000 0.298 242 S C 0.267 174.890 174.600 0.039 0.000 1.111 242 S CA -0.879 57.459 58.200 0.230 0.000 1.027 242 S CB 1.647 65.109 63.200 0.437 0.000 1.064 242 S HN 0.672 nan 8.310 nan 0.000 0.525 243 S N 1.508 117.131 115.700 -0.128 0.000 2.584 243 S HA 0.237 4.707 4.470 0.000 0.000 0.270 243 S C -0.318 174.264 174.600 -0.029 0.000 1.346 243 S CA -0.582 57.557 58.200 -0.102 0.000 1.018 243 S CB 0.010 63.106 63.200 -0.173 0.000 0.899 243 S HN 0.669 nan 8.310 nan 0.000 0.542 244 Q N 0.539 120.329 119.800 -0.017 0.000 2.227 244 Q HA 0.432 4.772 4.340 0.000 0.000 0.245 244 Q C -0.394 175.575 176.000 -0.052 0.000 0.926 244 Q CA -0.549 55.249 55.803 -0.007 0.000 0.895 244 Q CB 1.122 29.866 28.738 0.010 0.000 1.230 244 Q HN 0.654 nan 8.270 nan 0.000 0.450 245 I N 2.784 123.323 120.570 -0.052 0.000 2.471 245 I HA 0.048 4.218 4.170 0.000 0.000 0.294 245 I C -0.302 175.745 176.117 -0.118 0.000 1.123 245 I CA 0.349 61.587 61.300 -0.103 0.000 1.336 245 I CB -0.346 37.622 38.000 -0.055 0.000 1.430 245 I HN 0.476 nan 8.210 nan 0.000 0.533 246 T N 4.283 118.735 114.554 -0.170 0.000 2.856 246 T HA 0.272 4.622 4.350 0.000 0.000 0.283 246 T C -0.373 174.198 174.700 -0.214 0.000 1.008 246 T CA -0.726 61.280 62.100 -0.156 0.000 0.997 246 T CB 1.635 70.432 68.868 -0.119 0.000 0.992 246 T HN 0.321 nan 8.240 nan 0.000 0.454 247 D N 2.146 122.412 120.400 -0.224 0.000 2.359 247 D HA 0.557 5.197 4.640 0.000 0.000 0.230 247 D C 0.256 176.400 176.300 -0.261 0.000 1.118 247 D CA -0.005 53.777 54.000 -0.365 0.000 0.844 247 D CB 1.427 41.863 40.800 -0.607 0.000 1.059 247 D HN 0.767 nan 8.370 nan 0.000 0.493 248 G N -0.157 108.495 108.800 -0.248 0.000 2.623 248 G HA2 0.692 4.653 3.960 0.000 0.000 0.290 248 G HA3 0.692 4.653 3.960 0.000 0.000 0.290 248 G C -1.812 173.011 174.900 -0.129 0.000 1.437 248 G CA -0.728 44.250 45.100 -0.202 0.000 0.798 248 G HN 0.510 nan 8.290 nan 0.000 0.488 249 A N -0.196 122.574 122.820 -0.083 0.000 2.515 249 A HA 0.931 5.251 4.320 0.000 0.000 0.298 249 A C -0.158 177.430 177.584 0.007 0.000 1.059 249 A CA 0.077 52.125 52.037 0.018 0.000 0.698 249 A CB 1.703 20.796 19.000 0.154 0.000 1.289 249 A HN 2.108 nan 8.150 nan 0.000 0.404 250 S N -0.359 115.326 115.700 -0.024 0.000 2.566 250 S HA 0.805 5.275 4.470 0.000 0.000 0.298 250 S C -0.535 174.050 174.600 -0.026 0.000 1.083 250 S CA -0.632 57.567 58.200 -0.001 0.000 0.978 250 S CB 1.215 64.466 63.200 0.084 0.000 1.073 250 S HN 1.999 nan 8.310 nan 0.000 0.491 251 C N 3.241 122.591 119.300 0.083 0.000 2.994 251 C HA 0.865 5.326 4.460 0.000 0.000 0.305 251 C C -1.262 173.864 174.990 0.227 0.000 1.251 251 C CA -0.550 58.575 59.018 0.177 0.000 1.478 251 C CB 1.006 28.921 27.740 0.292 0.000 1.922 251 C HN 1.063 nan 8.230 nan 0.000 0.472 252 M N 4.249 123.984 119.600 0.224 0.000 2.413 252 M HA 0.536 5.016 4.480 0.000 0.000 0.287 252 M C -1.615 174.796 176.300 0.187 0.000 1.186 252 M CA -0.355 55.077 55.300 0.220 0.000 0.927 252 M CB 2.104 34.818 32.600 0.190 0.000 1.715 252 M HN 0.600 nan 8.290 nan 0.000 0.478 253 I N 3.183 123.847 120.570 0.157 0.000 2.362 253 I HA 0.589 4.759 4.170 0.000 0.000 0.289 253 I C -0.915 175.284 176.117 0.136 0.000 0.994 253 I CA -0.842 60.544 61.300 0.142 0.000 1.158 253 I CB 1.717 39.782 38.000 0.107 0.000 1.315 253 I HN 0.297 nan 8.210 nan 0.000 0.451 254 V N 7.154 127.165 119.914 0.161 0.000 2.914 254 V HA 0.668 4.788 4.120 0.000 0.000 0.314 254 V C -0.160 176.039 176.094 0.176 0.000 1.084 254 V CA -0.634 61.757 62.300 0.152 0.000 0.963 254 V CB 2.103 34.013 31.823 0.146 0.000 1.025 254 V HN 0.839 nan 8.190 nan 0.000 0.432 255 M N 1.093 120.776 119.600 0.139 0.000 2.732 255 M HA 0.612 5.092 4.480 0.000 0.000 0.272 255 M C -0.310 176.051 176.300 0.101 0.000 1.203 255 M CA -0.626 54.761 55.300 0.146 0.000 0.841 255 M CB 2.021 34.691 32.600 0.118 0.000 1.685 255 M HN 0.600 nan 8.290 nan 0.000 0.492 256 S N 0.893 116.652 115.700 0.099 0.000 2.580 256 S HA 0.432 4.902 4.470 0.000 0.000 0.261 256 S C 1.015 175.646 174.600 0.052 0.000 1.366 256 S CA 0.047 58.287 58.200 0.066 0.000 0.996 256 S CB 0.764 64.004 63.200 0.066 0.000 0.902 256 S HN 0.996 nan 8.310 nan 0.000 0.566 257 A N 0.328 123.171 122.820 0.039 0.000 1.930 257 A HA -0.010 4.310 4.320 0.000 0.000 0.215 257 A C 2.254 179.856 177.584 0.030 0.000 1.176 257 A CA 1.448 53.504 52.037 0.032 0.000 0.632 257 A CB -1.050 17.964 19.000 0.024 0.000 0.819 257 A HN 0.854 nan 8.150 nan 0.000 0.445 258 Q N 0.140 119.958 119.800 0.030 0.000 1.993 258 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 258 Q C 2.181 178.200 176.000 0.030 0.000 0.984 258 Q CA 2.232 58.052 55.803 0.028 0.000 0.837 258 Q CB -0.347 28.407 28.738 0.027 0.000 0.902 258 Q HN 0.450 nan 8.270 nan 0.000 0.423 259 R N 0.040 120.563 120.500 0.038 0.000 2.105 259 R HA -0.058 4.282 4.340 0.000 0.000 0.239 259 R C 1.981 178.302 176.300 0.035 0.000 1.135 259 R CA 1.758 57.881 56.100 0.038 0.000 0.967 259 R CB -0.983 29.347 30.300 0.050 0.000 0.861 259 R HN 0.380 nan 8.270 nan 0.000 0.442 260 A N 0.246 123.088 122.820 0.038 0.000 1.930 260 A HA -0.142 4.178 4.320 0.000 0.000 0.217 260 A C 2.015 179.615 177.584 0.026 0.000 1.175 260 A CA 1.578 53.636 52.037 0.034 0.000 0.627 260 A CB -0.379 18.643 19.000 0.037 0.000 0.815 260 A HN 0.354 nan 8.150 nan 0.000 0.443 261 K N -0.219 120.195 120.400 0.024 0.000 2.002 261 K HA -0.144 4.176 4.320 0.000 0.000 0.209 261 K C 1.623 178.234 176.600 0.017 0.000 1.048 261 K CA 1.519 57.817 56.287 0.019 0.000 0.930 261 K CB -0.262 32.248 32.500 0.017 0.000 0.714 261 K HN 0.476 nan 8.250 nan 0.000 0.438 262 D N 1.138 121.549 120.400 0.018 0.000 2.103 262 D HA -0.199 4.441 4.640 0.000 0.000 0.190 262 D C 1.945 178.254 176.300 0.015 0.000 0.997 262 D CA 1.266 55.275 54.000 0.016 0.000 0.833 262 D CB -0.343 40.467 40.800 0.017 0.000 0.961 262 D HN 0.158 nan 8.370 nan 0.000 0.447 263 L N 0.292 121.526 121.223 0.017 0.000 2.353 263 L HA -0.027 4.313 4.340 0.000 0.000 0.220 263 L C 0.983 177.861 176.870 0.014 0.000 1.133 263 L CA 0.559 55.408 54.840 0.016 0.000 0.798 263 L CB -0.833 41.237 42.059 0.019 0.000 0.922 263 L HN 0.123 nan 8.230 nan 0.000 0.445 264 G N 1.744 110.553 108.800 0.015 0.000 2.487 264 G HA2 -0.201 3.759 3.960 0.000 0.000 0.243 264 G HA3 -0.201 3.759 3.960 0.000 0.000 0.243 264 G C -0.494 174.414 174.900 0.014 0.000 0.918 264 G CA 0.258 45.366 45.100 0.013 0.000 1.260 264 G HN 0.423 nan 8.290 nan 0.000 0.408 265 L N -1.513 119.719 121.223 0.016 0.000 2.611 265 L HA 0.804 5.144 4.340 0.000 0.000 0.260 265 L C -0.355 176.524 176.870 0.016 0.000 0.924 265 L CA -1.526 53.324 54.840 0.016 0.000 0.901 265 L CB 1.771 43.841 42.059 0.019 0.000 1.369 265 L HN 0.197 nan 8.230 nan 0.000 0.415 266 E N 3.642 123.849 120.200 0.013 0.000 2.415 266 E HA 0.327 4.677 4.350 0.000 0.000 0.260 266 E C -2.234 174.374 176.600 0.013 0.000 1.016 266 E CA -0.873 55.533 56.400 0.011 0.000 0.924 266 E CB 0.573 30.277 29.700 0.008 0.000 0.961 266 E HN 0.460 nan 8.360 nan 0.000 0.459 267 P HA -0.040 nan 4.420 nan 0.000 0.267 267 P C 0.081 177.384 177.300 0.006 0.000 1.200 267 P CA -0.242 62.867 63.100 0.015 0.000 0.772 267 P CB 0.568 32.277 31.700 0.014 0.000 0.855 268 L N 1.494 122.720 121.223 0.005 0.000 2.446 268 L HA 0.435 4.775 4.340 0.000 0.000 0.219 268 L C 0.463 177.309 176.870 -0.040 0.000 1.116 268 L CA 0.991 55.823 54.840 -0.013 0.000 0.844 268 L CB -0.568 41.487 42.059 -0.007 0.000 0.970 268 L HN 0.551 nan 8.230 nan 0.000 0.457 269 A N -2.303 120.507 122.820 -0.017 0.000 2.481 269 A HA 0.562 4.882 4.320 0.000 0.000 0.295 269 A C -1.724 175.900 177.584 0.066 0.000 0.986 269 A CA -0.308 51.731 52.037 0.002 0.000 0.617 269 A CB 0.383 19.353 19.000 -0.050 0.000 1.364 269 A HN -0.207 nan 8.150 nan 0.000 0.452 270 V N 1.562 121.536 119.914 0.099 0.000 2.447 270 V HA 0.365 4.485 4.120 0.000 0.000 0.292 270 V C -0.149 176.015 176.094 0.117 0.000 1.021 270 V CA -0.260 62.095 62.300 0.092 0.000 0.850 270 V CB 1.416 33.254 31.823 0.024 0.000 1.005 270 V HN 0.719 nan 8.190 nan 0.000 0.426 271 I N 5.415 126.054 120.570 0.116 0.000 2.668 271 I HA 0.123 4.293 4.170 0.000 0.000 0.285 271 I C 1.265 177.334 176.117 -0.081 0.000 1.168 271 I CA 0.152 61.416 61.300 -0.059 0.000 1.424 271 I CB 0.460 38.397 38.000 -0.106 0.000 1.377 271 I HN 0.620 nan 8.210 nan 0.000 0.560 272 R N 3.422 123.854 120.500 -0.114 0.000 2.279 272 R HA 0.193 4.533 4.340 0.000 0.000 0.195 272 R C 0.137 176.382 176.300 -0.091 0.000 0.905 272 R CA 0.293 56.363 56.100 -0.049 0.000 1.044 272 R CB 0.252 30.585 30.300 0.054 0.000 1.056 272 R HN 0.811 nan 8.270 nan 0.000 0.535 273 S N -0.949 114.648 115.700 -0.171 0.000 2.567 273 S HA 0.676 5.146 4.470 0.000 0.000 0.270 273 S C -0.725 173.700 174.600 -0.292 0.000 1.152 273 S CA -0.926 57.162 58.200 -0.185 0.000 0.835 273 S CB 2.127 65.252 63.200 -0.124 0.000 1.115 273 S HN -0.036 nan 8.310 nan 0.000 0.459 274 M N 1.069 120.481 119.600 -0.313 0.000 2.575 274 M HA 0.895 5.375 4.480 0.000 0.000 0.284 274 M C -0.856 175.288 176.300 -0.260 0.000 1.253 274 M CA -0.517 54.497 55.300 -0.477 0.000 0.861 274 M CB 2.512 34.571 32.600 -0.903 0.000 1.733 274 M HN 1.305 nan 8.290 nan 0.000 0.462 275 A N 0.855 123.589 122.820 -0.142 0.000 2.583 275 A HA 0.838 5.158 4.320 0.000 0.000 0.292 275 A C -1.769 175.839 177.584 0.041 0.000 1.045 275 A CA -0.774 51.238 52.037 -0.042 0.000 0.672 275 A CB 1.239 20.208 19.000 -0.051 0.000 1.283 275 A HN 1.117 nan 8.150 nan 0.000 0.419 276 V N -2.728 117.200 119.914 0.023 0.000 3.114 276 V HA 1.065 5.185 4.120 0.000 0.000 0.308 276 V C -0.185 175.912 176.094 0.006 0.000 1.168 276 V CA -0.262 62.054 62.300 0.026 0.000 1.015 276 V CB 1.081 32.924 31.823 0.034 0.000 1.050 276 V HN 2.734 nan 8.190 nan 0.000 0.433 277 A N 0.899 123.721 122.820 0.003 0.000 2.610 277 A HA 1.013 5.333 4.320 0.000 0.000 0.291 277 A C -0.272 177.316 177.584 0.007 0.000 1.086 277 A CA -0.212 51.826 52.037 0.002 0.000 0.677 277 A CB 1.545 20.542 19.000 -0.005 0.000 1.278 277 A HN 2.199 nan 8.150 nan 0.000 0.414 278 G N -0.659 108.149 108.800 0.013 0.000 2.448 278 G HA2 0.803 4.763 3.960 0.000 0.000 0.324 278 G HA3 0.803 4.763 3.960 0.000 0.000 0.324 278 G C -0.476 174.445 174.900 0.036 0.000 1.203 278 G CA -0.012 45.099 45.100 0.019 0.000 0.954 278 G HN 2.061 nan 8.290 nan 0.000 0.480 279 V N -1.891 118.048 119.914 0.043 0.000 3.181 279 V HA 0.591 4.711 4.120 0.000 0.000 0.308 279 V C -0.851 175.270 176.094 0.045 0.000 1.214 279 V CA -1.394 60.944 62.300 0.064 0.000 1.053 279 V CB 1.876 33.764 31.823 0.109 0.000 1.069 279 V HN 0.598 nan 8.190 nan 0.000 0.441 280 D N 2.202 122.627 120.400 0.042 0.000 2.488 280 D HA 0.175 4.815 4.640 0.000 0.000 0.238 280 D C -1.791 174.523 176.300 0.023 0.000 1.138 280 D CA -0.574 53.442 54.000 0.026 0.000 0.873 280 D CB 1.777 42.586 40.800 0.015 0.000 1.183 280 D HN 0.439 nan 8.370 nan 0.000 0.458 281 P HA -0.178 nan 4.420 nan 0.000 0.217 281 P C 1.098 178.402 177.300 0.007 0.000 1.148 281 P CA 1.441 64.550 63.100 0.014 0.000 0.828 281 P CB 0.252 31.961 31.700 0.016 0.000 0.783 282 A N 0.145 122.966 122.820 0.002 0.000 1.902 282 A HA -0.121 4.200 4.320 0.000 0.000 0.217 282 A C 1.693 179.265 177.584 -0.020 0.000 1.181 282 A CA 1.449 53.479 52.037 -0.012 0.000 0.623 282 A CB -1.348 17.645 19.000 -0.013 0.000 0.818 282 A HN 0.356 nan 8.150 nan 0.000 0.443 283 I N -2.414 118.151 120.570 -0.008 0.000 3.478 283 I HA 0.283 4.453 4.170 0.000 0.000 0.347 283 I C 1.197 177.339 176.117 0.042 0.000 1.443 283 I CA -0.200 61.098 61.300 -0.003 0.000 1.097 283 I CB 0.259 38.243 38.000 -0.027 0.000 1.598 283 I HN 0.288 nan 8.210 nan 0.000 0.474 284 M N 0.555 120.175 119.600 0.033 0.000 2.267 284 M HA 0.100 4.580 4.480 0.000 0.000 0.263 284 M C 1.814 178.151 176.300 0.060 0.000 1.063 284 M CA 2.067 57.395 55.300 0.047 0.000 1.090 284 M CB -1.570 31.050 32.600 0.034 0.000 1.392 284 M HN 0.247 nan 8.290 nan 0.000 0.422 285 G N -1.163 107.674 108.800 0.062 0.000 2.535 285 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 285 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 285 G C 1.223 176.161 174.900 0.063 0.000 1.122 285 G CA 0.532 45.670 45.100 0.064 0.000 0.769 285 G HN 0.653 nan 8.290 nan 0.000 0.549 286 Y N 1.812 122.077 120.300 -0.060 0.000 2.490 286 Y HA 0.270 4.820 4.550 0.000 0.000 0.281 286 Y C 2.346 178.225 175.900 -0.035 0.000 1.174 286 Y CA -0.199 57.859 58.100 -0.070 0.000 1.295 286 Y CB -0.057 38.359 38.460 -0.074 0.000 1.062 286 Y HN 0.086 nan 8.280 nan 0.000 0.522 287 G N 1.284 110.080 108.800 -0.007 0.000 2.469 287 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 287 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 287 G C -0.501 174.328 174.900 -0.118 0.000 1.150 287 G CA 0.817 45.892 45.100 -0.042 0.000 0.763 287 G HN 0.345 nan 8.290 nan 0.000 0.561 288 P HA -0.138 nan 4.420 nan 0.000 0.216 288 P C 2.310 179.498 177.300 -0.188 0.000 1.153 288 P CA 1.556 64.573 63.100 -0.139 0.000 0.858 288 P CB -0.212 31.415 31.700 -0.122 0.000 0.789 289 V N -0.557 119.150 119.914 -0.344 0.000 2.295 289 V HA -0.105 4.015 4.120 0.000 0.000 0.246 289 V C -0.760 175.216 176.094 -0.197 0.000 1.049 289 V CA 2.444 64.543 62.300 -0.335 0.000 1.024 289 V CB -2.160 29.290 31.823 -0.623 0.000 0.648 289 V HN 0.126 nan 8.190 nan 0.000 0.447 290 P HA -0.034 nan 4.420 nan 0.000 0.216 290 P C 1.910 179.179 177.300 -0.052 0.000 1.153 290 P CA 2.299 65.360 63.100 -0.064 0.000 0.848 290 P CB -0.326 31.362 31.700 -0.019 0.000 0.787 291 A N -1.003 121.783 122.820 -0.058 0.000 1.898 291 A HA -0.147 4.173 4.320 0.000 0.000 0.216 291 A C 2.223 179.781 177.584 -0.044 0.000 1.181 291 A CA 2.238 54.252 52.037 -0.038 0.000 0.620 291 A CB -1.877 17.107 19.000 -0.027 0.000 0.819 291 A HN 0.130 nan 8.150 nan 0.000 0.442 292 T N 0.271 114.790 114.554 -0.058 0.000 2.684 292 T HA -0.207 4.143 4.350 0.000 0.000 0.267 292 T C 2.077 176.747 174.700 -0.051 0.000 1.036 292 T CA 1.815 63.884 62.100 -0.053 0.000 1.148 292 T CB -0.328 68.502 68.868 -0.062 0.000 0.863 292 T HN 0.618 nan 8.240 nan 0.000 0.436 293 Q N 0.621 120.389 119.800 -0.053 0.000 2.061 293 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 293 Q C 2.434 178.409 176.000 -0.041 0.000 0.984 293 Q CA 1.499 57.276 55.803 -0.044 0.000 0.846 293 Q CB -0.219 28.497 28.738 -0.036 0.000 0.902 293 Q HN 0.444 nan 8.270 nan 0.000 0.421 294 K N 0.377 120.754 120.400 -0.039 0.000 2.063 294 K HA -0.176 4.144 4.320 0.000 0.000 0.208 294 K C 2.060 178.630 176.600 -0.050 0.000 1.048 294 K CA 1.175 57.439 56.287 -0.039 0.000 0.928 294 K CB -0.141 32.340 32.500 -0.033 0.000 0.713 294 K HN 0.187 nan 8.250 nan 0.000 0.442 295 A N 1.400 124.187 122.820 -0.055 0.000 1.858 295 A HA -0.133 4.188 4.320 0.000 0.000 0.216 295 A C 2.152 179.696 177.584 -0.068 0.000 1.190 295 A CA 1.371 53.366 52.037 -0.071 0.000 0.617 295 A CB -0.703 18.255 19.000 -0.070 0.000 0.827 295 A HN 0.313 nan 8.150 nan 0.000 0.443 296 L N -0.566 120.622 121.223 -0.058 0.000 2.012 296 L HA -0.233 4.107 4.340 0.000 0.000 0.210 296 L C 2.679 179.513 176.870 -0.061 0.000 1.073 296 L CA 2.045 56.848 54.840 -0.061 0.000 0.748 296 L CB -0.485 41.538 42.059 -0.059 0.000 0.891 296 L HN 0.463 nan 8.230 nan 0.000 0.431 297 K N 0.282 120.650 120.400 -0.053 0.000 2.113 297 K HA -0.218 4.102 4.320 0.000 0.000 0.208 297 K C 2.262 178.833 176.600 -0.048 0.000 1.047 297 K CA 1.502 57.760 56.287 -0.048 0.000 0.928 297 K CB 0.036 32.513 32.500 -0.039 0.000 0.716 297 K HN 0.259 nan 8.250 nan 0.000 0.446 298 R N -0.558 119.910 120.500 -0.053 0.000 2.093 298 R HA -0.006 4.334 4.340 0.000 0.000 0.224 298 R C 2.274 178.543 176.300 -0.052 0.000 1.101 298 R CA 0.969 57.036 56.100 -0.055 0.000 0.979 298 R CB -0.145 30.114 30.300 -0.069 0.000 0.877 298 R HN 0.177 nan 8.270 nan 0.000 0.441 299 A N 0.337 123.124 122.820 -0.055 0.000 2.066 299 A HA 0.079 4.399 4.320 0.000 0.000 0.218 299 A C 1.464 179.020 177.584 -0.047 0.000 1.157 299 A CA 1.077 53.090 52.037 -0.041 0.000 0.670 299 A CB -0.399 18.579 19.000 -0.038 0.000 0.804 299 A HN 0.463 nan 8.150 nan 0.000 0.453 300 G N -1.363 107.401 108.800 -0.059 0.000 2.182 300 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 300 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 300 G C -0.112 174.727 174.900 -0.100 0.000 1.042 300 G CA 0.540 45.602 45.100 -0.064 0.000 0.775 300 G HN 0.575 nan 8.290 nan 0.000 0.501 301 L N -1.188 119.962 121.223 -0.122 0.000 2.283 301 L HA 0.662 5.002 4.340 0.000 0.000 0.259 301 L C -0.230 176.563 176.870 -0.129 0.000 1.027 301 L CA -1.470 53.264 54.840 -0.176 0.000 0.828 301 L CB 1.607 43.503 42.059 -0.272 0.000 1.380 301 L HN -0.008 nan 8.230 nan 0.000 0.425 302 N N 0.667 119.285 118.700 -0.136 0.000 2.314 302 N HA 0.239 4.979 4.740 0.000 0.000 0.304 302 N C 0.435 175.888 175.510 -0.095 0.000 1.073 302 N CA -0.671 52.321 53.050 -0.097 0.000 0.822 302 N CB 2.097 40.534 38.487 -0.083 0.000 1.280 302 N HN 0.655 nan 8.380 nan 0.000 0.489 303 M N 2.146 121.704 119.600 -0.070 0.000 2.413 303 M HA -0.187 4.293 4.480 0.000 0.000 0.258 303 M C 1.264 177.527 176.300 -0.062 0.000 1.081 303 M CA 1.526 56.791 55.300 -0.058 0.000 1.047 303 M CB -0.348 32.225 32.600 -0.045 0.000 1.390 303 M HN 0.719 nan 8.290 nan 0.000 0.438 304 A N -1.416 121.362 122.820 -0.071 0.000 2.178 304 A HA 0.016 4.336 4.320 0.000 0.000 0.211 304 A C 1.629 179.160 177.584 -0.087 0.000 1.157 304 A CA 1.015 53.010 52.037 -0.070 0.000 0.780 304 A CB -0.440 18.524 19.000 -0.060 0.000 0.828 304 A HN 0.535 nan 8.150 nan 0.000 0.476 305 D N -0.176 120.151 120.400 -0.122 0.000 2.333 305 D HA 0.110 4.750 4.640 0.000 0.000 0.208 305 D C 0.455 176.676 176.300 -0.131 0.000 0.984 305 D CA 0.332 54.228 54.000 -0.173 0.000 0.873 305 D CB 0.187 40.799 40.800 -0.314 0.000 0.935 305 D HN 0.404 nan 8.370 nan 0.000 0.521 306 I N 1.949 122.473 120.570 -0.076 0.000 2.496 306 I HA -0.032 4.138 4.170 0.000 0.000 0.285 306 I C 1.214 177.320 176.117 -0.019 0.000 1.080 306 I CA -0.156 61.157 61.300 0.021 0.000 1.404 306 I CB 1.090 39.108 38.000 0.030 0.000 1.403 306 I HN -0.242 nan 8.210 nan 0.000 0.539 307 D N 5.269 125.679 120.400 0.015 0.000 2.201 307 D HA 0.078 4.718 4.640 0.000 0.000 0.209 307 D C -0.139 175.813 176.300 -0.581 0.000 0.961 307 D CA 1.454 55.315 54.000 -0.233 0.000 0.861 307 D CB 0.326 41.083 40.800 -0.071 0.000 0.997 307 D HN 0.227 nan 8.370 nan 0.000 0.486 308 F N 0.022 120.007 119.950 0.059 0.000 2.578 308 F HA 0.478 5.005 4.527 0.000 0.000 0.311 308 F C -0.102 175.724 175.800 0.042 0.000 1.094 308 F CA -0.911 57.109 58.000 0.034 0.000 0.923 308 F CB 2.220 41.223 39.000 0.006 0.000 1.230 308 F HN -0.370 nan 8.300 nan 0.000 0.450 309 I N 1.828 122.525 120.570 0.211 0.000 2.646 309 I HA 0.428 4.598 4.170 0.000 0.000 0.299 309 I C -0.821 175.371 176.117 0.126 0.000 1.036 309 I CA -0.807 60.576 61.300 0.138 0.000 1.074 309 I CB 2.151 40.202 38.000 0.085 0.000 1.258 309 I HN 0.439 nan 8.210 nan 0.000 0.430 310 E N 5.118 125.378 120.200 0.100 0.000 2.518 310 E HA 0.280 4.631 4.350 0.000 0.000 0.240 310 E C -1.564 175.079 176.600 0.071 0.000 0.996 310 E CA -0.690 55.757 56.400 0.078 0.000 0.768 310 E CB 1.902 31.632 29.700 0.051 0.000 1.329 310 E HN 0.296 nan 8.360 nan 0.000 0.408 311 L N 3.606 124.875 121.223 0.077 0.000 2.272 311 L HA 0.417 4.757 4.340 0.000 0.000 0.289 311 L C -0.189 176.719 176.870 0.063 0.000 1.032 311 L CA -0.561 54.315 54.840 0.060 0.000 0.810 311 L CB 0.969 43.060 42.059 0.054 0.000 1.205 311 L HN 0.159 nan 8.230 nan 0.000 0.422 312 N N 3.233 121.954 118.700 0.035 0.000 2.412 312 N HA -0.038 4.702 4.740 0.000 0.000 0.258 312 N C -0.529 174.980 175.510 -0.002 0.000 1.236 312 N CA 0.502 53.560 53.050 0.014 0.000 0.882 312 N CB 0.440 38.923 38.487 -0.006 0.000 1.066 312 N HN 0.644 nan 8.380 nan 0.000 0.465 313 E N 3.026 123.227 120.200 0.000 0.000 1.979 313 E HA 0.161 4.511 4.350 0.000 0.000 0.285 313 E C 0.539 177.066 176.600 -0.121 0.000 1.188 313 E CA -0.417 56.000 56.400 0.027 0.000 1.214 313 E CB 0.158 29.896 29.700 0.063 0.000 1.210 313 E HN 0.664 nan 8.360 nan 0.000 0.477 314 A N 2.739 125.440 122.820 -0.198 0.000 1.858 314 A HA -0.070 4.250 4.320 0.000 0.000 0.216 314 A C 0.380 177.570 177.584 -0.656 0.000 1.190 314 A CA 1.224 52.987 52.037 -0.458 0.000 0.617 314 A CB 0.059 18.878 19.000 -0.301 0.000 0.827 314 A HN 0.404 nan 8.150 nan 0.000 0.443 315 F N -4.753 115.207 119.950 0.017 0.000 2.631 315 F HA 0.592 5.119 4.527 0.000 0.000 0.308 315 F C 0.984 176.843 175.800 0.099 0.000 1.097 315 F CA -0.549 57.484 58.000 0.055 0.000 0.952 315 F CB 1.510 40.513 39.000 0.005 0.000 1.307 315 F HN 0.089 nan 8.300 nan 0.000 0.450 316 A N 1.349 124.389 122.820 0.366 0.000 1.873 316 A HA 0.111 4.431 4.320 0.000 0.000 0.215 316 A C 2.084 179.750 177.584 0.136 0.000 1.186 316 A CA 1.733 53.955 52.037 0.309 0.000 0.616 316 A CB -1.159 18.047 19.000 0.343 0.000 0.823 316 A HN 0.905 nan 8.150 nan 0.000 0.442 317 A N -0.414 122.490 122.820 0.140 0.000 2.186 317 A HA -0.094 4.227 4.320 0.000 0.000 0.219 317 A C 1.960 179.553 177.584 0.015 0.000 1.159 317 A CA 1.994 54.060 52.037 0.048 0.000 0.680 317 A CB -0.378 18.625 19.000 0.004 0.000 0.787 317 A HN 0.779 nan 8.150 nan 0.000 0.467 318 Q N -2.056 117.785 119.800 0.068 0.000 2.471 318 Q HA 0.511 4.852 4.340 0.000 0.000 0.241 318 Q C 1.798 177.792 176.000 -0.009 0.000 0.886 318 Q CA 1.050 56.873 55.803 0.035 0.000 0.953 318 Q CB -0.657 28.155 28.738 0.122 0.000 1.108 318 Q HN 0.234 nan 8.270 nan 0.000 0.575 319 A N 1.616 124.437 122.820 0.001 0.000 1.902 319 A HA -0.048 4.272 4.320 0.000 0.000 0.217 319 A C 2.137 179.607 177.584 -0.190 0.000 1.181 319 A CA 1.502 53.501 52.037 -0.064 0.000 0.623 319 A CB -0.901 18.109 19.000 0.016 0.000 0.818 319 A HN 0.371 nan 8.150 nan 0.000 0.443 320 L N -0.568 120.489 121.223 -0.277 0.000 1.989 320 L HA -0.148 4.192 4.340 0.000 0.000 0.211 320 L C -0.325 176.474 176.870 -0.117 0.000 1.071 320 L CA 1.785 56.460 54.840 -0.275 0.000 0.749 320 L CB -1.598 40.314 42.059 -0.246 0.000 0.890 320 L HN 0.222 nan 8.230 nan 0.000 0.431 321 P HA -0.161 nan 4.420 nan 0.000 0.216 321 P C 1.923 179.229 177.300 0.010 0.000 1.153 321 P CA 1.248 64.342 63.100 -0.010 0.000 0.858 321 P CB 0.009 31.559 31.700 -0.250 0.000 0.789 322 V N -0.289 119.589 119.914 -0.060 0.000 2.219 322 V HA -0.283 3.837 4.120 0.000 0.000 0.248 322 V C 2.492 178.547 176.094 -0.065 0.000 1.053 322 V CA 1.926 64.168 62.300 -0.098 0.000 1.009 322 V CB -1.477 30.279 31.823 -0.111 0.000 0.636 322 V HN 0.063 nan 8.190 nan 0.000 0.445 323 L N -0.008 121.175 121.223 -0.066 0.000 2.013 323 L HA -0.294 4.046 4.340 0.000 0.000 0.212 323 L C 2.964 179.821 176.870 -0.022 0.000 1.073 323 L CA 2.536 57.346 54.840 -0.048 0.000 0.753 323 L CB -1.129 40.888 42.059 -0.070 0.000 0.890 323 L HN 0.515 nan 8.230 nan 0.000 0.432 324 K N 0.319 120.717 120.400 -0.004 0.000 1.978 324 K HA -0.269 4.051 4.320 0.000 0.000 0.214 324 K C 1.688 178.319 176.600 0.051 0.000 1.049 324 K CA 2.330 58.636 56.287 0.031 0.000 0.939 324 K CB -1.438 31.104 32.500 0.069 0.000 0.721 324 K HN 0.345 nan 8.250 nan 0.000 0.441 325 D N 0.161 120.620 120.400 0.098 0.000 2.221 325 D HA -0.042 4.598 4.640 0.000 0.000 0.204 325 D C 1.660 177.981 176.300 0.035 0.000 0.982 325 D CA 0.792 54.860 54.000 0.113 0.000 0.857 325 D CB -0.013 40.934 40.800 0.246 0.000 0.934 325 D HN 0.374 nan 8.370 nan 0.000 0.475 326 L N -0.076 121.143 121.223 -0.007 0.000 2.478 326 L HA 0.052 4.392 4.340 0.000 0.000 0.223 326 L C 0.146 177.007 176.870 -0.016 0.000 1.140 326 L CA 0.284 55.106 54.840 -0.029 0.000 0.842 326 L CB -0.203 41.828 42.059 -0.046 0.000 0.953 326 L HN 0.010 nan 8.230 nan 0.000 0.452 327 K N -0.531 119.866 120.400 -0.004 0.000 3.239 327 K HA -0.138 4.182 4.320 0.000 0.000 0.270 327 K C 0.200 176.793 176.600 -0.013 0.000 1.083 327 K CA 0.500 56.784 56.287 -0.005 0.000 0.782 327 K CB -1.829 30.666 32.500 -0.007 0.000 1.290 327 K HN 0.339 nan 8.250 nan 0.000 0.474 328 V N -3.908 115.998 119.914 -0.012 0.000 3.544 328 V HA 0.147 4.267 4.120 0.000 0.000 0.298 328 V C 1.309 177.398 176.094 -0.007 0.000 1.580 328 V CA 0.031 62.323 62.300 -0.014 0.000 1.122 328 V CB 0.194 32.008 31.823 -0.016 0.000 0.951 328 V HN 0.341 nan 8.190 nan 0.000 0.448 329 L N 1.950 123.168 121.223 -0.008 0.000 2.083 329 L HA -0.112 4.229 4.340 0.000 0.000 0.209 329 L C 2.525 179.397 176.870 0.004 0.000 1.083 329 L CA 2.667 57.502 54.840 -0.009 0.000 0.752 329 L CB -0.121 41.928 42.059 -0.016 0.000 0.899 329 L HN 0.668 nan 8.230 nan 0.000 0.433 330 D N -0.969 119.433 120.400 0.003 0.000 2.348 330 D HA -0.185 4.455 4.640 0.000 0.000 0.216 330 D C 1.125 177.430 176.300 0.008 0.000 0.970 330 D CA 0.654 54.658 54.000 0.007 0.000 0.889 330 D CB -0.085 40.716 40.800 0.002 0.000 0.912 330 D HN 0.336 nan 8.370 nan 0.000 0.524 331 K N 0.015 120.417 120.400 0.003 0.000 2.373 331 K HA 0.177 4.497 4.320 0.000 0.000 0.202 331 K C 1.657 178.267 176.600 0.016 0.000 1.025 331 K CA -0.355 55.930 56.287 -0.003 0.000 1.115 331 K CB 0.515 33.000 32.500 -0.025 0.000 0.858 331 K HN 0.241 nan 8.250 nan 0.000 0.525 332 M N 1.778 121.400 119.600 0.036 0.000 3.554 332 M HA -0.268 4.212 4.480 0.000 0.000 0.291 332 M C 1.269 177.624 176.300 0.091 0.000 1.046 332 M CA 1.935 57.279 55.300 0.073 0.000 1.059 332 M CB -0.265 32.392 32.600 0.096 0.000 1.183 332 M HN 0.087 nan 8.290 nan 0.000 0.607 333 N N 0.429 119.187 118.700 0.096 0.000 2.405 333 N HA -0.224 4.516 4.740 0.000 0.000 0.189 333 N C 1.442 177.004 175.510 0.088 0.000 1.021 333 N CA 1.544 54.652 53.050 0.096 0.000 0.891 333 N CB -0.468 38.069 38.487 0.083 0.000 0.955 333 N HN 0.582 nan 8.380 nan 0.000 0.443 334 E N 0.879 121.117 120.200 0.064 0.000 2.340 334 E HA -0.060 4.290 4.350 0.000 0.000 0.194 334 E C 0.307 176.929 176.600 0.037 0.000 0.996 334 E CA 0.606 57.033 56.400 0.045 0.000 0.869 334 E CB 0.314 30.014 29.700 0.001 0.000 0.835 334 E HN 0.423 nan 8.360 nan 0.000 0.493 335 K N -0.854 119.571 120.400 0.042 0.000 3.066 335 K HA 0.243 4.563 4.320 0.000 0.000 0.168 335 K C -1.111 175.566 176.600 0.129 0.000 1.076 335 K CA -0.256 56.052 56.287 0.036 0.000 1.082 335 K CB 0.782 33.128 32.500 -0.256 0.000 0.700 335 K HN -0.148 nan 8.250 nan 0.000 0.403 336 V N 1.731 121.733 119.914 0.147 0.000 2.567 336 V HA 0.232 4.352 4.120 0.000 0.000 0.298 336 V C -0.697 175.487 176.094 0.150 0.000 1.047 336 V CA -0.902 61.483 62.300 0.142 0.000 0.880 336 V CB 1.215 33.112 31.823 0.124 0.000 1.009 336 V HN 0.561 nan 8.190 nan 0.000 0.429 337 N N 3.054 121.832 118.700 0.130 0.000 2.714 337 N HA -0.200 4.540 4.740 0.000 0.000 0.252 337 N C 0.811 176.377 175.510 0.092 0.000 1.014 337 N CA 0.657 53.771 53.050 0.107 0.000 0.735 337 N CB -0.905 37.657 38.487 0.124 0.000 0.924 337 N HN 0.704 nan 8.380 nan 0.000 0.540 338 L N -1.148 120.113 121.223 0.064 0.000 2.127 338 L HA -0.180 4.160 4.340 0.000 0.000 0.211 338 L C 1.301 178.265 176.870 0.157 0.000 1.089 338 L CA 1.158 56.039 54.840 0.068 0.000 0.757 338 L CB -0.275 41.784 42.059 -0.000 0.000 0.899 338 L HN 0.452 nan 8.230 nan 0.000 0.434 339 H N -0.172 118.909 119.070 0.017 0.000 2.519 339 H HA 0.389 4.945 4.556 0.000 0.000 0.289 339 H C 0.943 176.321 175.328 0.084 0.000 1.040 339 H CA 0.113 56.144 56.048 -0.029 0.000 1.165 339 H CB -0.355 29.428 29.762 0.035 0.000 1.462 339 H HN 0.319 nan 8.280 nan 0.000 0.555 340 G N -0.905 107.991 108.800 0.161 0.000 2.746 340 G HA2 0.097 4.057 3.960 0.000 0.000 0.685 340 G HA3 0.097 4.057 3.960 0.000 0.000 0.685 340 G C 0.228 175.178 174.900 0.083 0.000 1.350 340 G CA -0.446 44.705 45.100 0.085 0.000 0.837 340 G HN 0.667 nan 8.290 nan 0.000 0.564 341 G N -1.806 106.984 108.800 -0.017 0.000 3.251 341 G HA2 0.823 4.783 3.960 0.000 0.000 0.248 341 G HA3 0.823 4.783 3.960 0.000 0.000 0.248 341 G C 1.226 176.106 174.900 -0.034 0.000 1.320 341 G CA 0.962 46.058 45.100 -0.007 0.000 0.982 341 G HN 2.037 nan 8.290 nan 0.000 0.575 342 A N -0.794 122.009 122.820 -0.029 0.000 2.125 342 A HA 0.072 4.392 4.320 0.000 0.000 0.219 342 A C 2.148 179.683 177.584 -0.082 0.000 1.156 342 A CA 1.042 53.058 52.037 -0.034 0.000 0.671 342 A CB -0.553 18.428 19.000 -0.031 0.000 0.794 342 A HN 0.478 nan 8.150 nan 0.000 0.459 343 I N -1.229 119.258 120.570 -0.139 0.000 2.676 343 I HA -0.179 3.991 4.170 0.000 0.000 0.259 343 I C 2.436 178.343 176.117 -0.350 0.000 1.194 343 I CA 1.098 62.282 61.300 -0.193 0.000 1.473 343 I CB -0.082 37.784 38.000 -0.224 0.000 1.096 343 I HN 0.377 nan 8.210 nan 0.000 0.443 344 A N -0.254 122.358 122.820 -0.348 0.000 2.211 344 A HA 0.319 4.639 4.320 0.000 0.000 0.208 344 A C 1.848 179.409 177.584 -0.038 0.000 1.250 344 A CA -0.046 51.786 52.037 -0.342 0.000 0.935 344 A CB 0.063 18.856 19.000 -0.345 0.000 0.982 344 A HN 0.291 nan 8.150 nan 0.000 0.490 345 L N -0.588 120.621 121.223 -0.023 0.000 2.616 345 L HA 0.396 4.736 4.340 0.000 0.000 0.229 345 L C 1.172 178.038 176.870 -0.007 0.000 1.110 345 L CA 0.463 55.311 54.840 0.014 0.000 0.884 345 L CB -0.070 42.002 42.059 0.021 0.000 1.115 345 L HN 0.547 nan 8.230 nan 0.000 0.481 346 G N 0.383 109.173 108.800 -0.016 0.000 2.756 346 G HA2 -0.286 3.674 3.960 0.000 0.000 0.678 346 G HA3 -0.286 3.674 3.960 0.000 0.000 0.678 346 G C -0.808 174.095 174.900 0.006 0.000 1.349 346 G CA -0.400 44.686 45.100 -0.024 0.000 0.847 346 G HN 0.421 nan 8.290 nan 0.000 0.548 347 H N 0.547 119.517 119.070 -0.166 0.000 2.538 347 H HA 0.570 5.126 4.556 0.000 0.000 0.239 347 H C -2.675 172.464 175.328 -0.314 0.000 1.401 347 H CA -1.636 54.294 56.048 -0.198 0.000 1.499 347 H CB 1.296 30.936 29.762 -0.202 0.000 1.624 347 H HN 0.337 nan 8.280 nan 0.000 0.524 348 P HA 0.088 nan 4.420 nan 0.000 0.260 348 P C 0.534 177.551 177.300 -0.471 0.000 1.651 348 P CA 0.107 62.925 63.100 -0.469 0.000 1.139 348 P CB -0.466 31.084 31.700 -0.251 0.000 1.756 349 F N 1.620 121.226 119.950 -0.574 0.000 2.381 349 F HA -0.406 4.121 4.527 0.000 0.000 0.286 349 F C 2.648 178.309 175.800 -0.232 0.000 1.184 349 F CA 1.518 59.267 58.000 -0.419 0.000 1.382 349 F CB -1.628 37.267 39.000 -0.176 0.000 0.863 349 F HN 0.294 nan 8.300 nan 0.000 0.550 350 G N -1.610 107.246 108.800 0.094 0.000 2.517 350 G HA2 -0.367 3.593 3.960 0.000 0.000 0.222 350 G HA3 -0.367 3.593 3.960 0.000 0.000 0.222 350 G C 1.517 176.349 174.900 -0.113 0.000 1.109 350 G CA 1.160 46.256 45.100 -0.006 0.000 0.746 350 G HN 0.651 nan 8.290 nan 0.000 0.576 351 C N -0.390 118.838 119.300 -0.119 0.000 2.602 351 C HA 0.174 4.634 4.460 0.000 0.000 0.282 351 C C 3.068 177.998 174.990 -0.100 0.000 1.313 351 C CA 1.478 60.410 59.018 -0.142 0.000 1.699 351 C CB -0.671 27.000 27.740 -0.116 0.000 2.124 351 C HN 0.360 nan 8.230 nan 0.000 0.509 352 S N 1.040 116.690 115.700 -0.083 0.000 2.429 352 S HA -0.212 4.258 4.470 0.000 0.000 0.251 352 S C 1.936 176.544 174.600 0.014 0.000 1.104 352 S CA 2.198 60.403 58.200 0.008 0.000 1.130 352 S CB -1.421 61.861 63.200 0.137 0.000 1.000 352 S HN 0.936 nan 8.310 nan 0.000 0.449 353 G N 1.408 110.203 108.800 -0.007 0.000 2.719 353 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 353 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 353 G C 1.530 176.395 174.900 -0.058 0.000 1.234 353 G CA 1.631 46.709 45.100 -0.036 0.000 0.788 353 G HN 0.747 nan 8.290 nan 0.000 0.619 354 A N -0.370 122.397 122.820 -0.090 0.000 2.016 354 A HA 0.157 4.477 4.320 0.000 0.000 0.217 354 A C 2.329 179.815 177.584 -0.164 0.000 1.162 354 A CA 1.487 53.457 52.037 -0.111 0.000 0.662 354 A CB -0.369 18.575 19.000 -0.094 0.000 0.812 354 A HN 0.334 nan 8.150 nan 0.000 0.450 355 R N 0.786 121.264 120.500 -0.037 0.000 2.115 355 R HA -0.210 4.130 4.340 0.000 0.000 0.239 355 R C 2.093 178.341 176.300 -0.087 0.000 1.133 355 R CA 2.421 58.559 56.100 0.064 0.000 0.935 355 R CB -0.698 29.642 30.300 0.068 0.000 0.853 355 R HN 0.726 nan 8.270 nan 0.000 0.433 356 I N -1.582 118.951 120.570 -0.062 0.000 2.394 356 I HA -0.126 4.044 4.170 0.000 0.000 0.251 356 I C 1.941 177.968 176.117 -0.151 0.000 1.136 356 I CA 1.570 62.835 61.300 -0.058 0.000 1.425 356 I CB -0.404 37.599 38.000 0.004 0.000 1.079 356 I HN -0.053 nan 8.210 nan 0.000 0.425 357 S N 1.611 117.198 115.700 -0.189 0.000 2.399 357 S HA -0.024 4.446 4.470 0.000 0.000 0.231 357 S C 2.019 176.245 174.600 -0.624 0.000 1.022 357 S CA 1.321 59.384 58.200 -0.228 0.000 0.983 357 S CB -0.625 62.548 63.200 -0.045 0.000 0.803 357 S HN 0.754 nan 8.310 nan 0.000 0.480 358 G N 1.436 109.628 108.800 -1.014 0.000 2.425 358 G HA2 -0.133 3.827 3.960 0.000 0.000 0.213 358 G HA3 -0.133 3.827 3.960 0.000 0.000 0.213 358 G C 1.449 175.831 174.900 -0.864 0.000 1.201 358 G CA 1.247 45.207 45.100 -1.900 0.000 0.799 358 G HN 0.465 nan 8.290 nan 0.000 0.534 359 T N 1.504 115.816 114.554 -0.403 0.000 2.737 359 T HA -0.191 4.159 4.350 0.000 0.000 0.269 359 T C 2.241 176.890 174.700 -0.085 0.000 1.040 359 T CA 1.343 63.455 62.100 0.019 0.000 1.142 359 T CB -0.256 68.690 68.868 0.130 0.000 0.861 359 T HN 0.147 nan 8.240 nan 0.000 0.456 360 L N 0.858 121.974 121.223 -0.177 0.000 2.083 360 L HA 0.018 4.359 4.340 0.000 0.000 0.209 360 L C 2.066 178.819 176.870 -0.195 0.000 1.083 360 L CA 1.548 56.298 54.840 -0.149 0.000 0.752 360 L CB -0.636 41.367 42.059 -0.094 0.000 0.899 360 L HN 0.267 nan 8.230 nan 0.000 0.433 361 L N -0.583 120.464 121.223 -0.293 0.000 2.093 361 L HA -0.170 4.170 4.340 0.000 0.000 0.208 361 L C 2.361 179.142 176.870 -0.147 0.000 1.085 361 L CA 1.129 55.810 54.840 -0.264 0.000 0.755 361 L CB -0.854 40.992 42.059 -0.354 0.000 0.904 361 L HN 0.387 nan 8.230 nan 0.000 0.435 362 N N 0.020 118.670 118.700 -0.084 0.000 2.142 362 N HA -0.125 4.615 4.740 0.000 0.000 0.186 362 N C 1.882 177.333 175.510 -0.099 0.000 1.023 362 N CA 1.228 54.271 53.050 -0.011 0.000 0.852 362 N CB -0.141 38.426 38.487 0.133 0.000 0.998 362 N HN 0.127 nan 8.380 nan 0.000 0.424 363 V N 1.685 121.463 119.914 -0.226 0.000 2.568 363 V HA -0.189 3.931 4.120 0.000 0.000 0.253 363 V C 2.281 178.027 176.094 -0.581 0.000 1.072 363 V CA 1.292 63.305 62.300 -0.479 0.000 1.084 363 V CB -0.412 31.060 31.823 -0.585 0.000 0.676 363 V HN 0.293 nan 8.190 nan 0.000 0.469 364 M N 0.064 119.448 119.600 -0.359 0.000 2.193 364 M HA -0.064 4.416 4.480 0.000 0.000 0.265 364 M C 2.625 178.835 176.300 -0.150 0.000 1.071 364 M CA 1.963 57.117 55.300 -0.244 0.000 1.140 364 M CB -0.457 32.101 32.600 -0.070 0.000 1.369 364 M HN 0.363 nan 8.290 nan 0.000 0.423 365 K N 0.515 120.847 120.400 -0.113 0.000 2.211 365 K HA -0.133 4.187 4.320 0.000 0.000 0.203 365 K C 1.539 178.105 176.600 -0.058 0.000 1.050 365 K CA 1.503 57.753 56.287 -0.061 0.000 0.945 365 K CB -0.863 31.616 32.500 -0.035 0.000 0.732 365 K HN 0.576 nan 8.250 nan 0.000 0.451 366 Q N -0.273 119.470 119.800 -0.095 0.000 2.165 366 Q HA 0.072 4.412 4.340 0.000 0.000 0.197 366 Q C 1.000 176.951 176.000 -0.081 0.000 0.952 366 Q CA 0.876 56.637 55.803 -0.069 0.000 0.848 366 Q CB 0.446 29.158 28.738 -0.043 0.000 0.931 366 Q HN 0.508 nan 8.270 nan 0.000 0.470 367 N N -0.085 118.512 118.700 -0.172 0.000 2.251 367 N HA 0.098 4.838 4.740 0.000 0.000 0.217 367 N C -0.225 175.322 175.510 0.062 0.000 1.124 367 N CA 0.550 53.555 53.050 -0.074 0.000 0.843 367 N CB 1.306 39.691 38.487 -0.170 0.000 1.024 367 N HN 0.269 nan 8.380 nan 0.000 0.501 368 G N 0.941 109.756 108.800 0.026 0.000 2.370 368 G HA2 -0.203 3.758 3.960 0.000 0.000 0.293 368 G HA3 -0.203 3.758 3.960 0.000 0.000 0.293 368 G C 0.465 175.467 174.900 0.170 0.000 0.992 368 G CA 0.300 45.446 45.100 0.076 0.000 1.247 368 G HN 0.470 nan 8.290 nan 0.000 0.505 369 G N -1.029 107.882 108.800 0.186 0.000 2.511 369 G HA2 0.730 4.690 3.960 0.000 0.000 0.316 369 G HA3 0.730 4.690 3.960 0.000 0.000 0.316 369 G C 0.688 175.679 174.900 0.153 0.000 1.210 369 G CA 0.616 45.911 45.100 0.325 0.000 0.969 369 G HN 0.533 nan 8.290 nan 0.000 0.492 370 T N -0.955 113.692 114.554 0.155 0.000 3.174 370 T HA 0.255 4.605 4.350 0.000 0.000 0.252 370 T C -0.398 174.186 174.700 -0.192 0.000 0.984 370 T CA 0.385 62.476 62.100 -0.016 0.000 1.113 370 T CB 0.167 69.094 68.868 0.099 0.000 1.088 370 T HN 0.229 nan 8.240 nan 0.000 0.442 371 F N 1.523 121.532 119.950 0.098 0.000 2.467 371 F HA 0.709 5.236 4.527 0.000 0.000 0.336 371 F C 0.644 176.522 175.800 0.130 0.000 1.123 371 F CA -1.092 56.966 58.000 0.097 0.000 0.964 371 F CB 1.751 40.781 39.000 0.051 0.000 1.136 371 F HN 0.169 nan 8.300 nan 0.000 0.447 372 G N 2.136 111.124 108.800 0.313 0.000 2.473 372 G HA2 0.678 4.638 3.960 0.000 0.000 0.321 372 G HA3 0.678 4.638 3.960 0.000 0.000 0.321 372 G C -2.287 172.778 174.900 0.274 0.000 1.200 372 G CA -0.771 44.500 45.100 0.286 0.000 0.963 372 G HN 0.546 nan 8.290 nan 0.000 0.483 373 L N 1.443 122.793 121.223 0.213 0.000 2.404 373 L HA 0.679 5.019 4.340 0.000 0.000 0.272 373 L C -0.089 176.872 176.870 0.151 0.000 0.980 373 L CA -0.763 54.170 54.840 0.155 0.000 0.836 373 L CB 2.009 44.120 42.059 0.087 0.000 1.238 373 L HN 0.529 nan 8.230 nan 0.000 0.408 374 S N 2.325 118.131 115.700 0.175 0.000 2.474 374 S HA 0.799 5.269 4.470 0.000 0.000 0.321 374 S C -0.198 174.455 174.600 0.088 0.000 1.080 374 S CA -0.490 57.799 58.200 0.148 0.000 1.106 374 S CB 1.365 64.704 63.200 0.233 0.000 0.984 374 S HN 0.792 nan 8.310 nan 0.000 0.464 375 T N 3.267 117.853 114.554 0.053 0.000 2.901 375 T HA 0.832 5.182 4.350 0.000 0.000 0.293 375 T C -1.154 173.554 174.700 0.013 0.000 1.084 375 T CA -0.852 61.263 62.100 0.024 0.000 1.008 375 T CB 1.372 70.241 68.868 0.000 0.000 1.170 375 T HN 1.053 nan 8.240 nan 0.000 0.509 376 M N 1.858 121.457 119.600 -0.001 0.000 2.449 376 M HA 0.502 4.982 4.480 0.000 0.000 0.291 376 M C -0.523 175.769 176.300 -0.014 0.000 1.148 376 M CA -1.147 54.149 55.300 -0.007 0.000 0.925 376 M CB 0.340 32.946 32.600 0.009 0.000 1.767 376 M HN 0.784 nan 8.290 nan 0.000 0.503 377 C N 1.518 120.806 119.300 -0.020 0.000 2.580 377 C HA 0.877 5.337 4.460 0.000 0.000 0.371 377 C C 0.179 175.170 174.990 0.002 0.000 1.308 377 C CA -0.397 58.615 59.018 -0.011 0.000 2.428 377 C CB -0.081 27.659 27.740 -0.000 0.000 2.529 377 C HN 0.859 nan 8.230 nan 0.000 0.657 378 I N 0.572 121.147 120.570 0.008 0.000 2.934 378 I HA 0.551 4.721 4.170 0.000 0.000 0.306 378 I C 0.892 177.013 176.117 0.008 0.000 1.110 378 I CA -0.505 60.800 61.300 0.009 0.000 1.019 378 I CB 1.729 39.727 38.000 -0.003 0.000 1.227 378 I HN 0.989 nan 8.210 nan 0.000 0.434 379 G N 2.770 111.565 108.800 -0.010 0.000 2.491 379 G HA2 0.375 4.335 3.960 0.000 0.000 0.242 379 G HA3 0.375 4.335 3.960 0.000 0.000 0.242 379 G C 0.568 175.460 174.900 -0.014 0.000 1.266 379 G CA -0.162 44.929 45.100 -0.014 0.000 0.844 379 G HN 0.683 nan 8.290 nan 0.000 0.571 380 L N 0.106 121.327 121.223 -0.004 0.000 4.884 380 L HA -0.188 4.152 4.340 0.000 0.000 0.430 380 L C 1.265 178.138 176.870 0.005 0.000 1.087 380 L CA 1.841 56.680 54.840 -0.002 0.000 1.033 380 L CB -1.876 40.175 42.059 -0.013 0.000 2.030 380 L HN 2.258 nan 8.230 nan 0.000 0.762 381 G N 0.372 109.179 108.800 0.011 0.000 3.026 381 G HA2 -0.088 3.872 3.960 0.000 0.000 0.252 381 G HA3 -0.088 3.872 3.960 0.000 0.000 0.252 381 G C -0.236 174.673 174.900 0.015 0.000 1.070 381 G CA 0.216 45.328 45.100 0.019 0.000 1.183 381 G HN 0.459 nan 8.290 nan 0.000 0.571 382 Q N -1.272 118.535 119.800 0.011 0.000 2.511 382 Q HA 0.764 5.104 4.340 0.000 0.000 0.289 382 Q C -0.056 175.945 176.000 0.001 0.000 1.021 382 Q CA -0.609 55.197 55.803 0.005 0.000 0.785 382 Q CB 2.569 31.305 28.738 -0.004 0.000 1.472 382 Q HN 1.116 nan 8.270 nan 0.000 0.411 383 G N 0.483 109.281 108.800 -0.004 0.000 2.659 383 G HA2 0.791 4.751 3.960 0.000 0.000 0.296 383 G HA3 0.791 4.751 3.960 0.000 0.000 0.296 383 G C -1.812 173.085 174.900 -0.005 0.000 1.369 383 G CA -0.397 44.695 45.100 -0.013 0.000 0.937 383 G HN 0.526 nan 8.290 nan 0.000 0.485 384 I N 0.145 120.714 120.570 -0.002 0.000 2.787 384 I HA 0.737 4.907 4.170 0.000 0.000 0.294 384 I C -1.132 175.004 176.117 0.031 0.000 1.365 384 I CA -0.857 60.456 61.300 0.022 0.000 1.029 384 I CB 2.071 40.067 38.000 -0.006 0.000 1.313 384 I HN 1.009 nan 8.210 nan 0.000 0.431 385 A N 4.008 126.871 122.820 0.072 0.000 2.594 385 A HA 0.882 5.202 4.320 0.000 0.000 0.295 385 A C -1.229 176.387 177.584 0.054 0.000 1.071 385 A CA -0.468 51.599 52.037 0.051 0.000 0.685 385 A CB 2.085 21.089 19.000 0.006 0.000 1.285 385 A HN 0.583 nan 8.150 nan 0.000 0.405 386 T N 0.248 114.799 114.554 -0.006 0.000 2.906 386 T HA 0.640 4.990 4.350 0.000 0.000 0.295 386 T C -1.066 173.441 174.700 -0.322 0.000 1.061 386 T CA -0.550 61.416 62.100 -0.224 0.000 1.000 386 T CB 1.739 70.406 68.868 -0.335 0.000 1.103 386 T HN 0.856 nan 8.240 nan 0.000 0.486 387 V N 3.019 122.669 119.914 -0.441 0.000 2.357 387 V HA 0.475 4.595 4.120 0.000 0.000 0.281 387 V C -1.027 174.908 176.094 -0.264 0.000 1.015 387 V CA -0.823 61.347 62.300 -0.216 0.000 0.827 387 V CB -0.080 31.708 31.823 -0.059 0.000 1.018 387 V HN 0.758 nan 8.190 nan 0.000 0.432 388 F N 1.785 121.764 119.950 0.048 0.000 2.380 388 F HA 0.697 5.224 4.527 0.000 0.000 0.319 388 F C 0.565 176.341 175.800 -0.039 0.000 1.113 388 F CA -0.815 57.187 58.000 0.002 0.000 1.056 388 F CB 0.951 39.938 39.000 -0.022 0.000 1.289 388 F HN 0.450 nan 8.300 nan 0.000 0.515 389 E N 0.869 121.110 120.200 0.068 0.000 2.291 389 E HA 0.266 4.616 4.350 0.000 0.000 0.276 389 E C -1.251 175.246 176.600 -0.171 0.000 0.896 389 E CA -0.937 55.309 56.400 -0.256 0.000 0.774 389 E CB 1.169 30.540 29.700 -0.547 0.000 1.227 389 E HN 0.462 nan 8.360 nan 0.000 0.413 390 R N 2.538 122.931 120.500 -0.178 0.000 2.316 390 R HA 0.462 4.802 4.340 0.000 0.000 0.314 390 R C -0.416 175.810 176.300 -0.123 0.000 1.069 390 R CA -0.122 55.915 56.100 -0.106 0.000 0.959 390 R CB 1.039 31.298 30.300 -0.068 0.000 0.987 390 R HN 0.471 nan 8.270 nan 0.000 0.446 391 V N 0.000 119.867 119.914 -0.078 0.000 2.409 391 V HA 0.000 4.120 4.120 0.000 0.000 0.244 391 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 391 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 391 V HN 0.000 nan 8.190 nan 0.000 0.556