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 1wdk_1_C 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 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 L N 2.649 123.885 121.223 0.021 0.000 2.275 3 L HA 0.483 4.823 4.340 0.000 0.000 0.288 3 L C 0.159 177.042 176.870 0.022 0.000 1.046 3 L CA -0.528 54.326 54.840 0.024 0.000 0.805 3 L CB 1.034 43.109 42.059 0.026 0.000 1.193 3 L HN 0.621 nan 8.230 nan 0.000 0.426 4 N N 4.300 123.012 118.700 0.020 0.000 2.482 4 N HA 0.072 4.812 4.740 0.000 0.000 0.260 4 N C -1.717 173.806 175.510 0.021 0.000 1.236 4 N CA -1.241 51.820 53.050 0.018 0.000 0.938 4 N CB 0.866 39.361 38.487 0.014 0.000 1.128 4 N HN 0.376 nan 8.380 nan 0.000 0.448 5 P HA -0.153 nan 4.420 nan 0.000 0.216 5 P C 0.645 177.963 177.300 0.030 0.000 1.153 5 P CA 1.261 64.376 63.100 0.025 0.000 0.858 5 P CB 0.286 32.000 31.700 0.023 0.000 0.789 6 R N -0.637 119.879 120.500 0.026 0.000 2.335 6 R HA 0.126 4.466 4.340 0.000 0.000 0.223 6 R C 0.025 176.339 176.300 0.024 0.000 0.940 6 R CA 0.183 56.300 56.100 0.029 0.000 1.086 6 R CB -0.846 29.468 30.300 0.023 0.000 1.073 6 R HN 0.321 nan 8.270 nan 0.000 0.504 7 D N 0.591 121.005 120.400 0.024 0.000 2.368 7 D HA 0.037 4.677 4.640 0.000 0.000 0.240 7 D C -0.084 176.235 176.300 0.030 0.000 1.169 7 D CA 0.141 54.154 54.000 0.021 0.000 0.906 7 D CB 1.688 42.503 40.800 0.025 0.000 1.187 7 D HN -0.251 nan 8.370 nan 0.000 0.435 8 V N 2.251 122.179 119.914 0.024 0.000 2.383 8 V HA 0.219 4.339 4.120 0.000 0.000 0.275 8 V C 0.398 176.532 176.094 0.067 0.000 1.036 8 V CA -0.620 61.703 62.300 0.038 0.000 0.889 8 V CB 1.549 33.377 31.823 0.009 0.000 0.985 8 V HN 0.190 nan 8.190 nan 0.000 0.459 9 V N 6.364 126.328 119.914 0.083 0.000 2.513 9 V HA 0.477 4.597 4.120 0.000 0.000 0.299 9 V C -0.283 175.881 176.094 0.116 0.000 1.035 9 V CA -0.602 61.756 62.300 0.096 0.000 0.889 9 V CB 1.937 33.807 31.823 0.079 0.000 0.988 9 V HN 0.665 nan 8.190 nan 0.000 0.440 10 I N 4.741 125.388 120.570 0.128 0.000 2.297 10 I HA 0.218 4.388 4.170 0.000 0.000 0.291 10 I C 0.952 177.129 176.117 0.100 0.000 1.033 10 I CA 0.457 61.835 61.300 0.129 0.000 1.253 10 I CB 1.445 39.521 38.000 0.127 0.000 1.396 10 I HN 0.365 nan 8.210 nan 0.000 0.476 11 V N 4.058 124.033 119.914 0.103 0.000 2.453 11 V HA -0.033 4.087 4.120 0.000 0.000 0.247 11 V C 0.520 176.664 176.094 0.083 0.000 1.048 11 V CA 1.510 63.860 62.300 0.084 0.000 1.049 11 V CB -0.474 31.398 31.823 0.082 0.000 0.672 11 V HN 0.882 nan 8.190 nan 0.000 0.457 12 D N -3.013 117.451 120.400 0.107 0.000 2.694 12 D HA 0.308 4.949 4.640 0.000 0.000 0.260 12 D C -1.829 174.589 176.300 0.197 0.000 1.250 12 D CA -0.533 53.538 54.000 0.119 0.000 0.763 12 D CB 1.803 42.650 40.800 0.079 0.000 1.311 12 D HN -0.103 nan 8.370 nan 0.000 0.420 13 F N 0.810 120.770 119.950 0.016 0.000 2.578 13 F HA 0.795 5.322 4.527 0.000 0.000 0.311 13 F C -0.667 175.146 175.800 0.023 0.000 1.094 13 F CA -0.116 57.892 58.000 0.013 0.000 0.923 13 F CB 2.262 41.252 39.000 -0.017 0.000 1.230 13 F HN 0.370 nan 8.300 nan 0.000 0.450 14 G N 4.985 113.221 108.800 -0.939 0.000 2.719 14 G HA2 0.637 4.598 3.960 0.000 0.000 0.298 14 G HA3 0.637 4.598 3.960 0.000 0.000 0.298 14 G C -2.165 172.218 174.900 -0.862 0.000 1.411 14 G CA -1.107 43.538 45.100 -0.758 0.000 0.991 14 G HN 0.952 nan 8.290 nan 0.000 0.509 15 R N -0.612 119.527 120.500 -0.601 0.000 2.836 15 R HA 0.820 5.160 4.340 0.000 0.000 0.269 15 R C -0.163 176.046 176.300 -0.151 0.000 1.010 15 R CA -0.745 55.154 56.100 -0.334 0.000 0.930 15 R CB 1.330 31.479 30.300 -0.251 0.000 1.218 15 R HN 0.633 nan 8.270 nan 0.000 0.473 16 T N -1.084 113.422 114.554 -0.081 0.000 2.874 16 T HA 0.452 4.802 4.350 0.000 0.000 0.281 16 T C -2.336 172.354 174.700 -0.017 0.000 0.994 16 T CA -1.923 60.163 62.100 -0.023 0.000 1.015 16 T CB 1.214 70.053 68.868 -0.047 0.000 1.028 16 T HN 0.375 nan 8.240 nan 0.000 0.523 17 P HA 0.223 nan 4.420 nan 0.000 0.275 17 P C -0.240 177.064 177.300 0.006 0.000 1.227 17 P CA -0.468 62.608 63.100 -0.040 0.000 0.781 17 P CB 0.359 32.006 31.700 -0.088 0.000 0.906 18 M N 2.491 122.045 119.600 -0.076 0.000 2.188 18 M HA 0.319 4.799 4.480 0.000 0.000 0.354 18 M C 0.854 177.077 176.300 -0.129 0.000 1.342 18 M CA 0.269 55.533 55.300 -0.059 0.000 1.117 18 M CB 0.159 32.707 32.600 -0.086 0.000 1.670 18 M HN 0.382 nan 8.290 nan 0.000 0.466 19 G N 3.260 111.995 108.800 -0.108 0.000 2.432 19 G HA2 0.605 4.565 3.960 0.000 0.000 0.331 19 G HA3 0.605 4.565 3.960 0.000 0.000 0.331 19 G C -0.490 174.299 174.900 -0.184 0.000 1.170 19 G CA -0.842 44.086 45.100 -0.286 0.000 0.943 19 G HN 0.641 nan 8.290 nan 0.000 0.483 20 R N 1.201 121.592 120.500 -0.181 0.000 2.401 20 R HA 0.167 4.507 4.340 0.000 0.000 0.299 20 R C 1.180 177.392 176.300 -0.147 0.000 1.064 20 R CA -0.176 55.849 56.100 -0.124 0.000 1.000 20 R CB 0.953 31.205 30.300 -0.080 0.000 0.973 20 R HN 0.521 nan 8.270 nan 0.000 0.438 21 S N 2.273 117.885 115.700 -0.148 0.000 2.399 21 S HA -0.126 4.344 4.470 0.000 0.000 0.231 21 S C 0.869 175.413 174.600 -0.094 0.000 1.022 21 S CA 1.114 59.214 58.200 -0.167 0.000 0.983 21 S CB 0.048 63.150 63.200 -0.164 0.000 0.803 21 S HN 0.450 nan 8.310 nan 0.000 0.480 22 K N 1.174 121.535 120.400 -0.064 0.000 2.127 22 K HA 0.315 4.635 4.320 0.000 0.000 0.261 22 K C 0.681 177.262 176.600 -0.030 0.000 1.129 22 K CA 0.326 56.593 56.287 -0.033 0.000 0.993 22 K CB -0.547 31.942 32.500 -0.020 0.000 1.410 22 K HN 0.308 nan 8.250 nan 0.000 0.380 23 G N 2.363 111.148 108.800 -0.025 0.000 2.148 23 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 23 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 23 G C 0.443 175.319 174.900 -0.039 0.000 0.981 23 G CA -0.045 45.044 45.100 -0.019 0.000 0.670 23 G HN 0.795 nan 8.290 nan 0.000 0.528 24 G N -0.319 108.432 108.800 -0.082 0.000 2.570 24 G HA2 0.519 4.479 3.960 0.000 0.000 0.276 24 G HA3 0.519 4.479 3.960 0.000 0.000 0.276 24 G C 1.496 176.267 174.900 -0.214 0.000 1.346 24 G CA 0.368 45.377 45.100 -0.152 0.000 1.034 24 G HN 0.996 nan 8.290 nan 0.000 0.512 25 M N -1.226 118.097 119.600 -0.462 0.000 2.202 25 M HA -0.056 4.424 4.480 0.000 0.000 0.262 25 M C 1.420 177.431 176.300 -0.482 0.000 1.063 25 M CA 1.572 56.430 55.300 -0.737 0.000 1.097 25 M CB -0.425 31.192 32.600 -1.638 0.000 1.382 25 M HN 0.410 nan 8.290 nan 0.000 0.413 26 H N 1.003 119.938 119.070 -0.225 0.000 2.539 26 H HA 0.174 4.730 4.556 0.000 0.000 0.269 26 H C 1.982 177.358 175.328 0.080 0.000 0.980 26 H CA 0.759 56.758 56.048 -0.080 0.000 1.152 26 H CB -0.496 29.163 29.762 -0.171 0.000 1.407 26 H HN 0.601 nan 8.280 nan 0.000 0.564 27 R N 1.258 121.823 120.500 0.108 0.000 2.185 27 R HA -0.132 4.209 4.340 0.000 0.000 0.247 27 R C 0.079 176.513 176.300 0.223 0.000 1.159 27 R CA 1.501 57.676 56.100 0.124 0.000 0.988 27 R CB 0.010 30.343 30.300 0.055 0.000 0.871 27 R HN 0.081 nan 8.270 nan 0.000 0.458 28 N N 0.200 119.022 118.700 0.204 0.000 2.234 28 N HA 0.080 4.821 4.740 0.000 0.000 0.227 28 N C -0.934 174.705 175.510 0.216 0.000 1.151 28 N CA 0.163 53.296 53.050 0.139 0.000 0.865 28 N CB 1.578 39.979 38.487 -0.143 0.000 1.066 28 N HN 0.100 nan 8.380 nan 0.000 0.515 29 T N 0.801 115.533 114.554 0.296 0.000 2.792 29 T HA 0.368 4.718 4.350 0.000 0.000 0.280 29 T C 0.556 175.374 174.700 0.196 0.000 0.990 29 T CA -0.600 61.636 62.100 0.227 0.000 0.960 29 T CB 1.962 70.958 68.868 0.214 0.000 0.939 29 T HN -0.059 nan 8.240 nan 0.000 0.439 30 R N 1.223 121.777 120.500 0.090 0.000 2.738 30 R HA 0.392 4.732 4.340 0.000 0.000 0.268 30 R C 1.574 177.915 176.300 0.067 0.000 1.062 30 R CA -0.213 55.901 56.100 0.023 0.000 1.158 30 R CB 0.322 30.606 30.300 -0.027 0.000 1.046 30 R HN 0.780 nan 8.270 nan 0.000 0.493 31 A N 2.455 125.317 122.820 0.071 0.000 1.902 31 A HA -0.201 4.120 4.320 0.000 0.000 0.217 31 A C 1.762 179.411 177.584 0.107 0.000 1.181 31 A CA 1.584 53.699 52.037 0.130 0.000 0.623 31 A CB -0.308 18.779 19.000 0.144 0.000 0.818 31 A HN 0.832 nan 8.150 nan 0.000 0.443 32 E N 0.587 120.821 120.200 0.058 0.000 2.051 32 E HA -0.152 4.199 4.350 0.000 0.000 0.192 32 E C 1.534 178.142 176.600 0.014 0.000 0.991 32 E CA 1.374 57.787 56.400 0.021 0.000 0.799 32 E CB -0.219 29.480 29.700 -0.001 0.000 0.748 32 E HN 0.567 nan 8.360 nan 0.000 0.449 33 D N 0.387 120.804 120.400 0.028 0.000 2.117 33 D HA -0.168 4.473 4.640 0.000 0.000 0.197 33 D C 1.957 178.298 176.300 0.069 0.000 0.987 33 D CA 0.954 54.977 54.000 0.039 0.000 0.829 33 D CB -0.250 40.572 40.800 0.036 0.000 0.961 33 D HN 0.180 nan 8.370 nan 0.000 0.460 34 M N 0.754 120.395 119.600 0.070 0.000 2.159 34 M HA -0.168 4.313 4.480 0.000 0.000 0.263 34 M C 1.958 178.331 176.300 0.120 0.000 1.063 34 M CA 1.292 56.632 55.300 0.068 0.000 1.110 34 M CB 0.172 32.780 32.600 0.013 0.000 1.374 34 M HN -0.180 nan 8.290 nan 0.000 0.411 35 S N 0.729 116.504 115.700 0.126 0.000 2.371 35 S HA 0.003 4.473 4.470 0.000 0.000 0.224 35 S C 2.047 176.620 174.600 -0.045 0.000 1.029 35 S CA 1.106 59.388 58.200 0.136 0.000 0.978 35 S CB -0.493 62.728 63.200 0.036 0.000 0.833 35 S HN 0.682 nan 8.310 nan 0.000 0.466 36 A N 1.602 124.385 122.820 -0.062 0.000 1.858 36 A HA -0.196 4.125 4.320 0.000 0.000 0.216 36 A C 1.883 179.462 177.584 -0.009 0.000 1.190 36 A CA 2.209 54.203 52.037 -0.072 0.000 0.617 36 A CB -1.260 17.717 19.000 -0.037 0.000 0.827 36 A HN 0.617 nan 8.150 nan 0.000 0.443 37 H N -0.536 118.521 119.070 -0.021 0.000 2.319 37 H HA -0.168 4.388 4.556 0.000 0.000 0.297 37 H C 1.793 177.121 175.328 0.001 0.000 1.097 37 H CA 2.073 58.118 56.048 -0.005 0.000 1.285 37 H CB -0.297 29.470 29.762 0.008 0.000 1.368 37 H HN 0.327 nan 8.280 nan 0.000 0.495 38 L N 0.195 121.413 121.223 -0.009 0.000 2.017 38 L HA -0.098 4.242 4.340 0.000 0.000 0.208 38 L C 2.325 179.162 176.870 -0.055 0.000 1.073 38 L CA 1.733 56.554 54.840 -0.032 0.000 0.745 38 L CB -0.787 41.337 42.059 0.109 0.000 0.894 38 L HN 0.472 nan 8.230 nan 0.000 0.432 39 I N -1.127 119.427 120.570 -0.026 0.000 2.208 39 I HA -0.335 3.836 4.170 0.000 0.000 0.245 39 I C 2.703 178.777 176.117 -0.072 0.000 1.097 39 I CA 1.579 62.855 61.300 -0.039 0.000 1.363 39 I CB -0.519 37.403 38.000 -0.131 0.000 1.051 39 I HN 0.391 nan 8.210 nan 0.000 0.413 40 S N 0.618 116.251 115.700 -0.111 0.000 2.353 40 S HA -0.207 4.263 4.470 0.000 0.000 0.222 40 S C 2.174 176.695 174.600 -0.131 0.000 1.035 40 S CA 1.429 59.562 58.200 -0.112 0.000 1.025 40 S CB -0.067 63.064 63.200 -0.115 0.000 0.902 40 S HN 0.217 nan 8.310 nan 0.000 0.440 41 K N 0.868 121.137 120.400 -0.219 0.000 2.057 41 K HA 0.003 4.324 4.320 0.000 0.000 0.207 41 K C 2.176 178.717 176.600 -0.100 0.000 1.049 41 K CA 1.171 57.346 56.287 -0.186 0.000 0.931 41 K CB -1.186 31.150 32.500 -0.272 0.000 0.714 41 K HN 0.377 nan 8.250 nan 0.000 0.440 42 V N 1.781 121.646 119.914 -0.082 0.000 2.407 42 V HA -0.191 3.929 4.120 0.000 0.000 0.248 42 V C 2.420 178.502 176.094 -0.020 0.000 1.055 42 V CA 1.331 63.606 62.300 -0.042 0.000 1.049 42 V CB -0.405 31.406 31.823 -0.019 0.000 0.662 42 V HN 0.199 nan 8.190 nan 0.000 0.455 43 L N -0.524 120.685 121.223 -0.023 0.000 2.141 43 L HA -0.140 4.201 4.340 0.000 0.000 0.209 43 L C 2.547 179.407 176.870 -0.017 0.000 1.094 43 L CA 1.352 56.185 54.840 -0.012 0.000 0.763 43 L CB -0.442 41.607 42.059 -0.017 0.000 0.908 43 L HN 0.391 nan 8.230 nan 0.000 0.437 44 E N -0.002 120.179 120.200 -0.031 0.000 2.150 44 E HA -0.182 4.169 4.350 0.000 0.000 0.193 44 E C 2.152 178.742 176.600 -0.017 0.000 0.985 44 E CA 0.769 57.153 56.400 -0.027 0.000 0.814 44 E CB 0.113 29.790 29.700 -0.037 0.000 0.752 44 E HN 0.449 nan 8.360 nan 0.000 0.466 45 R N 0.479 120.970 120.500 -0.016 0.000 2.236 45 R HA 0.052 4.392 4.340 0.000 0.000 0.208 45 R C 0.396 176.697 176.300 0.002 0.000 1.036 45 R CA 0.457 56.553 56.100 -0.007 0.000 1.001 45 R CB 0.038 30.334 30.300 -0.007 0.000 0.896 45 R HN 0.049 nan 8.270 nan 0.000 0.464 46 N N 0.945 119.648 118.700 0.004 0.000 2.818 46 N HA 0.024 4.765 4.740 0.000 0.000 0.301 46 N C 0.411 175.926 175.510 0.008 0.000 1.821 46 N CA 0.021 53.078 53.050 0.012 0.000 0.930 46 N CB 1.533 40.033 38.487 0.022 0.000 1.263 46 N HN 0.107 nan 8.380 nan 0.000 0.487 47 S N 0.308 116.010 115.700 0.004 0.000 2.440 47 S HA -0.148 4.322 4.470 0.000 0.000 0.240 47 S C 1.516 176.118 174.600 0.003 0.000 1.014 47 S CA 0.911 59.111 58.200 0.001 0.000 0.980 47 S CB -0.012 63.188 63.200 -0.001 0.000 0.775 47 S HN 0.330 nan 8.310 nan 0.000 0.499 48 K N 1.170 121.574 120.400 0.007 0.000 2.366 48 K HA 0.095 4.415 4.320 0.000 0.000 0.198 48 K C 0.553 177.158 176.600 0.009 0.000 1.044 48 K CA 0.718 57.010 56.287 0.008 0.000 0.973 48 K CB -0.122 32.385 32.500 0.011 0.000 0.767 48 K HN 0.565 nan 8.250 nan 0.000 0.475 49 V N 0.843 120.764 119.914 0.012 0.000 2.385 49 V HA 0.174 4.294 4.120 0.000 0.000 0.269 49 V C -0.592 175.504 176.094 0.004 0.000 1.043 49 V CA -1.138 61.170 62.300 0.013 0.000 0.906 49 V CB 0.956 32.793 31.823 0.024 0.000 0.995 49 V HN -0.015 nan 8.190 nan 0.000 0.467 50 D N 6.380 126.779 120.400 -0.002 0.000 2.339 50 D HA 0.345 4.985 4.640 0.000 0.000 0.256 50 D C -1.446 174.845 176.300 -0.016 0.000 1.214 50 D CA -1.985 52.009 54.000 -0.010 0.000 0.877 50 D CB 1.895 42.688 40.800 -0.012 0.000 1.111 50 D HN 0.346 nan 8.370 nan 0.000 0.478 51 P HA -0.086 nan 4.420 nan 0.000 0.217 51 P C 1.304 178.586 177.300 -0.031 0.000 1.151 51 P CA 1.325 64.412 63.100 -0.022 0.000 0.849 51 P CB 0.143 31.828 31.700 -0.024 0.000 0.787 52 G N -0.418 108.363 108.800 -0.031 0.000 2.498 52 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 52 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 52 G C 1.329 176.202 174.900 -0.045 0.000 1.119 52 G CA 0.372 45.451 45.100 -0.036 0.000 0.766 52 G HN 0.326 nan 8.290 nan 0.000 0.552 53 E N -0.349 119.823 120.200 -0.046 0.000 2.478 53 E HA 0.077 4.427 4.350 0.000 0.000 0.194 53 E C 0.246 176.783 176.600 -0.106 0.000 1.045 53 E CA -0.380 55.983 56.400 -0.062 0.000 0.868 53 E CB 0.424 30.099 29.700 -0.041 0.000 0.885 53 E HN 0.175 nan 8.360 nan 0.000 0.505 54 V N 2.978 122.833 119.914 -0.099 0.000 2.425 54 V HA -0.069 4.051 4.120 0.000 0.000 0.276 54 V C 1.388 177.348 176.094 -0.224 0.000 1.017 54 V CA 0.484 62.696 62.300 -0.147 0.000 1.062 54 V CB 0.608 32.387 31.823 -0.073 0.000 0.997 54 V HN 0.176 nan 8.190 nan 0.000 0.476 55 E N 2.462 122.396 120.200 -0.445 0.000 2.072 55 E HA -0.039 4.311 4.350 0.000 0.000 0.190 55 E C 0.359 176.772 176.600 -0.312 0.000 0.982 55 E CA 0.971 57.101 56.400 -0.451 0.000 0.803 55 E CB 0.307 29.559 29.700 -0.746 0.000 0.755 55 E HN 0.800 nan 8.360 nan 0.000 0.453 56 D N -1.401 118.798 120.400 -0.335 0.000 2.837 56 D HA 0.196 4.837 4.640 0.000 0.000 0.220 56 D C -1.524 174.877 176.300 0.167 0.000 1.236 56 D CA -0.510 53.509 54.000 0.032 0.000 0.838 56 D CB 2.178 43.151 40.800 0.288 0.000 1.647 56 D HN -0.333 nan 8.370 nan 0.000 0.486 57 V N 4.169 124.166 119.914 0.139 0.000 2.313 57 V HA 0.427 4.547 4.120 0.000 0.000 0.278 57 V C 0.103 176.330 176.094 0.222 0.000 1.017 57 V CA -0.530 61.864 62.300 0.156 0.000 0.823 57 V CB 0.820 32.656 31.823 0.021 0.000 1.010 57 V HN 0.421 nan 8.190 nan 0.000 0.443 58 I N 4.804 125.560 120.570 0.310 0.000 2.307 58 I HA 0.346 4.516 4.170 0.000 0.000 0.289 58 I C -0.375 175.993 176.117 0.417 0.000 1.021 58 I CA -0.176 61.297 61.300 0.290 0.000 1.224 58 I CB 0.956 39.081 38.000 0.209 0.000 1.376 58 I HN 0.552 nan 8.210 nan 0.000 0.470 59 W N 5.484 126.823 121.300 0.066 0.000 2.573 59 W HA 0.593 5.253 4.660 0.000 0.000 0.326 59 W C -0.060 176.491 176.519 0.052 0.000 1.049 59 W CA -0.891 56.490 57.345 0.059 0.000 1.220 59 W CB 2.404 31.898 29.460 0.057 0.000 1.373 59 W HN 0.514 nan 8.180 nan 0.000 0.507 60 G N 2.325 111.055 108.800 -0.116 0.000 2.348 60 G HA2 0.506 4.466 3.960 0.000 0.000 0.312 60 G HA3 0.506 4.466 3.960 0.000 0.000 0.312 60 G C -1.502 173.362 174.900 -0.059 0.000 1.126 60 G CA -0.134 44.919 45.100 -0.078 0.000 0.865 60 G HN 0.560 nan 8.290 nan 0.000 0.474 61 C N 2.714 122.042 119.300 0.047 0.000 3.113 61 C HA 0.447 4.907 4.460 0.000 0.000 0.376 61 C C 0.973 176.023 174.990 0.099 0.000 1.077 61 C CA -0.458 58.614 59.018 0.090 0.000 1.253 61 C CB 0.898 28.739 27.740 0.168 0.000 1.637 61 C HN 0.573 nan 8.230 nan 0.000 0.535 62 V N 2.942 122.931 119.914 0.124 0.000 2.423 62 V HA 0.159 4.279 4.120 0.000 0.000 0.233 62 V C 1.333 177.508 176.094 0.135 0.000 1.067 62 V CA 1.005 63.380 62.300 0.126 0.000 1.073 62 V CB -0.461 31.468 31.823 0.178 0.000 0.715 62 V HN 0.840 nan 8.190 nan 0.000 0.485 63 N N 1.992 120.795 118.700 0.171 0.000 2.671 63 N HA 0.046 4.786 4.740 0.000 0.000 0.274 63 N C -0.101 175.499 175.510 0.151 0.000 1.188 63 N CA 0.239 53.388 53.050 0.164 0.000 1.065 63 N CB 0.016 38.618 38.487 0.192 0.000 1.415 63 N HN 0.529 nan 8.380 nan 0.000 0.511 64 Q N 1.237 121.121 119.800 0.140 0.000 2.844 64 Q HA 0.133 4.473 4.340 0.000 0.000 0.235 64 Q C -0.214 175.879 176.000 0.155 0.000 1.336 64 Q CA 0.069 55.960 55.803 0.145 0.000 1.026 64 Q CB 0.500 29.322 28.738 0.140 0.000 1.513 64 Q HN 0.317 nan 8.270 nan 0.000 0.577 65 T N -0.276 114.365 114.554 0.144 0.000 2.843 65 T HA 0.524 4.874 4.350 0.000 0.000 0.302 65 T C -0.059 174.687 174.700 0.076 0.000 1.232 65 T CA -0.442 61.737 62.100 0.131 0.000 1.009 65 T CB 0.670 69.642 68.868 0.173 0.000 1.254 65 T HN 0.557 nan 8.240 nan 0.000 0.504 66 L N 0.526 121.763 121.223 0.024 0.000 6.519 66 L HA -0.305 4.035 4.340 0.000 0.000 0.053 66 L C 1.942 178.791 176.870 -0.035 0.000 1.992 66 L CA 1.426 56.242 54.840 -0.039 0.000 1.661 66 L CB -1.108 40.908 42.059 -0.071 0.000 2.744 66 L HN 0.848 nan 8.230 nan 0.000 1.041 67 E N -0.547 119.623 120.200 -0.050 0.000 2.219 67 E HA -0.255 4.095 4.350 0.000 0.000 0.198 67 E C 1.594 178.213 176.600 0.031 0.000 0.998 67 E CA 1.944 58.326 56.400 -0.032 0.000 0.818 67 E CB -0.144 29.529 29.700 -0.045 0.000 0.741 67 E HN 0.436 nan 8.360 nan 0.000 0.477 68 Q N -0.335 119.503 119.800 0.063 0.000 2.247 68 Q HA 0.155 4.495 4.340 0.000 0.000 0.204 68 Q C 0.538 176.620 176.000 0.136 0.000 0.872 68 Q CA -0.231 55.639 55.803 0.111 0.000 0.951 68 Q CB 1.363 30.176 28.738 0.126 0.000 1.099 68 Q HN 0.074 nan 8.270 nan 0.000 0.501 69 G N -0.911 107.967 108.800 0.131 0.000 2.522 69 G HA2 0.200 4.160 3.960 0.000 0.000 0.304 69 G HA3 0.200 4.160 3.960 0.000 0.000 0.304 69 G C -1.026 174.073 174.900 0.332 0.000 1.210 69 G CA -0.440 44.786 45.100 0.209 0.000 0.960 69 G HN 0.398 nan 8.290 nan 0.000 0.497 70 W N -0.442 120.877 121.300 0.033 0.000 5.158 70 W HA -0.171 4.489 4.660 0.000 0.000 0.393 70 W C 0.857 177.388 176.519 0.021 0.000 1.508 70 W CA 0.321 57.680 57.345 0.022 0.000 0.901 70 W CB -1.882 27.584 29.460 0.010 0.000 2.676 70 W HN 0.962 nan 8.180 nan 0.000 1.392 71 N N 0.106 118.898 118.700 0.152 0.000 2.663 71 N HA -0.240 4.500 4.740 0.000 0.000 0.263 71 N C 0.836 176.411 175.510 0.108 0.000 1.109 71 N CA 1.092 54.201 53.050 0.099 0.000 0.701 71 N CB -1.249 37.259 38.487 0.035 0.000 0.879 71 N HN 0.619 nan 8.380 nan 0.000 0.550 72 I N 0.391 121.039 120.570 0.131 0.000 2.530 72 I HA -0.258 3.913 4.170 0.000 0.000 0.257 72 I C 1.922 178.040 176.117 0.002 0.000 1.179 72 I CA 1.791 63.148 61.300 0.096 0.000 1.440 72 I CB -0.141 37.950 38.000 0.153 0.000 1.087 72 I HN 0.575 nan 8.210 nan 0.000 0.440 73 A N 0.826 123.666 122.820 0.035 0.000 1.933 73 A HA -0.274 4.047 4.320 0.000 0.000 0.218 73 A C 2.292 179.807 177.584 -0.115 0.000 1.175 73 A CA 1.917 53.910 52.037 -0.074 0.000 0.628 73 A CB -0.519 18.545 19.000 0.107 0.000 0.814 73 A HN 0.461 nan 8.150 nan 0.000 0.444 74 R N -0.900 119.576 120.500 -0.040 0.000 2.127 74 R HA 0.076 4.416 4.340 0.000 0.000 0.217 74 R C 1.921 178.188 176.300 -0.055 0.000 1.074 74 R CA 1.432 57.506 56.100 -0.044 0.000 0.991 74 R CB -0.437 29.852 30.300 -0.017 0.000 0.895 74 R HN 0.413 nan 8.270 nan 0.000 0.450 75 M N -0.148 119.432 119.600 -0.034 0.000 2.159 75 M HA 0.038 4.518 4.480 0.000 0.000 0.263 75 M C 2.106 178.364 176.300 -0.070 0.000 1.063 75 M CA 1.749 57.033 55.300 -0.028 0.000 1.110 75 M CB -1.085 31.522 32.600 0.010 0.000 1.374 75 M HN 0.284 nan 8.290 nan 0.000 0.411 76 A N -0.742 121.995 122.820 -0.137 0.000 1.898 76 A HA -0.071 4.249 4.320 0.000 0.000 0.214 76 A C 2.482 179.958 177.584 -0.181 0.000 1.183 76 A CA 1.804 53.724 52.037 -0.195 0.000 0.622 76 A CB -0.829 17.938 19.000 -0.389 0.000 0.824 76 A HN 0.446 nan 8.150 nan 0.000 0.444 77 S N -0.183 115.405 115.700 -0.186 0.000 2.370 77 S HA -0.128 4.342 4.470 0.000 0.000 0.226 77 S C 1.866 176.433 174.600 -0.055 0.000 1.033 77 S CA 1.507 59.630 58.200 -0.128 0.000 1.011 77 S CB -0.525 62.614 63.200 -0.102 0.000 0.852 77 S HN 0.489 nan 8.310 nan 0.000 0.457 78 L N 0.544 121.743 121.223 -0.041 0.000 2.261 78 L HA -0.013 4.327 4.340 0.000 0.000 0.216 78 L C 1.674 178.561 176.870 0.029 0.000 1.114 78 L CA 0.926 55.769 54.840 0.005 0.000 0.777 78 L CB -0.373 41.659 42.059 -0.045 0.000 0.910 78 L HN 0.412 nan 8.230 nan 0.000 0.440 79 M N -1.420 118.175 119.600 -0.009 0.000 2.637 79 M HA 0.166 4.646 4.480 0.000 0.000 0.286 79 M C -0.075 176.219 176.300 -0.010 0.000 1.246 79 M CA 0.076 55.376 55.300 0.000 0.000 0.978 79 M CB 0.204 32.800 32.600 -0.007 0.000 1.417 79 M HN -0.027 nan 8.290 nan 0.000 0.487 80 T N -0.086 114.458 114.554 -0.017 0.000 2.883 80 T HA 0.185 4.535 4.350 0.000 0.000 0.284 80 T C 1.034 175.723 174.700 -0.018 0.000 1.041 80 T CA -0.684 61.398 62.100 -0.030 0.000 1.007 80 T CB 1.642 70.474 68.868 -0.060 0.000 1.220 80 T HN 0.320 nan 8.240 nan 0.000 0.552 81 Q N 0.472 120.256 119.800 -0.027 0.000 2.482 81 Q HA 0.039 4.379 4.340 0.000 0.000 0.209 81 Q C 0.334 176.318 176.000 -0.026 0.000 0.961 81 Q CA 0.480 56.267 55.803 -0.026 0.000 0.945 81 Q CB -0.233 28.489 28.738 -0.027 0.000 1.012 81 Q HN 0.459 nan 8.270 nan 0.000 0.515 82 I N 4.029 124.585 120.570 -0.023 0.000 2.598 82 I HA 0.142 4.312 4.170 0.000 0.000 0.284 82 I C -2.020 174.099 176.117 0.003 0.000 1.140 82 I CA -1.931 59.358 61.300 -0.018 0.000 1.420 82 I CB -0.039 37.947 38.000 -0.024 0.000 1.387 82 I HN -0.041 nan 8.210 nan 0.000 0.553 83 P HA 0.090 nan 4.420 nan 0.000 0.271 83 P C 0.707 178.064 177.300 0.095 0.000 1.233 83 P CA -0.057 63.038 63.100 -0.009 0.000 0.789 83 P CB 0.366 32.047 31.700 -0.031 0.000 0.951 84 H N -0.694 118.361 119.070 -0.026 0.000 2.521 84 H HA -0.084 4.472 4.556 0.000 0.000 0.286 84 H C 1.486 176.799 175.328 -0.024 0.000 1.034 84 H CA 1.329 57.364 56.048 -0.022 0.000 1.278 84 H CB -0.203 29.549 29.762 -0.016 0.000 1.386 84 H HN 0.518 nan 8.280 nan 0.000 0.567 85 T N -1.627 112.983 114.554 0.092 0.000 3.035 85 T HA -0.010 4.340 4.350 0.000 0.000 0.268 85 T C 1.127 175.832 174.700 0.008 0.000 1.109 85 T CA 0.028 62.150 62.100 0.035 0.000 1.119 85 T CB 0.075 68.948 68.868 0.008 0.000 0.900 85 T HN -0.025 nan 8.240 nan 0.000 0.503 86 S N 1.200 116.903 115.700 0.006 0.000 2.617 86 S HA 0.717 5.188 4.470 0.000 0.000 0.269 86 S C 0.402 174.995 174.600 -0.013 0.000 1.292 86 S CA -0.633 57.553 58.200 -0.022 0.000 1.010 86 S CB 1.101 64.282 63.200 -0.032 0.000 0.944 86 S HN 0.744 nan 8.310 nan 0.000 0.536 87 A N 0.640 123.449 122.820 -0.019 0.000 2.261 87 A HA 0.940 5.260 4.320 0.000 0.000 0.323 87 A C -0.399 177.195 177.584 0.017 0.000 1.107 87 A CA -0.560 51.478 52.037 0.001 0.000 0.883 87 A CB 0.862 19.870 19.000 0.013 0.000 1.251 87 A HN 1.252 nan 8.150 nan 0.000 0.502 88 A N -0.006 122.831 122.820 0.029 0.000 2.555 88 A HA 0.631 4.952 4.320 0.000 0.000 0.297 88 A C -1.098 176.520 177.584 0.057 0.000 1.060 88 A CA -0.316 51.749 52.037 0.047 0.000 0.710 88 A CB 0.958 19.963 19.000 0.008 0.000 1.282 88 A HN 1.357 nan 8.150 nan 0.000 0.399 89 Q N 0.235 120.092 119.800 0.094 0.000 2.379 89 Q HA 0.806 5.146 4.340 0.000 0.000 0.278 89 Q C -1.117 174.963 176.000 0.133 0.000 1.068 89 Q CA -0.815 55.042 55.803 0.091 0.000 0.816 89 Q CB 2.069 30.857 28.738 0.083 0.000 1.387 89 Q HN 0.423 nan 8.270 nan 0.000 0.413 90 T N 1.447 116.073 114.554 0.119 0.000 2.794 90 T HA 0.525 4.875 4.350 0.000 0.000 0.280 90 T C -0.620 174.144 174.700 0.107 0.000 0.987 90 T CA -0.520 61.671 62.100 0.152 0.000 0.993 90 T CB 1.297 70.258 68.868 0.155 0.000 0.939 90 T HN 0.422 nan 8.240 nan 0.000 0.449 91 V N 2.633 122.608 119.914 0.103 0.000 2.513 91 V HA 0.721 4.841 4.120 0.000 0.000 0.299 91 V C 0.005 176.124 176.094 0.041 0.000 1.035 91 V CA -0.670 61.665 62.300 0.059 0.000 0.889 91 V CB 1.962 33.810 31.823 0.042 0.000 0.988 91 V HN 0.881 nan 8.190 nan 0.000 0.440 92 S N 4.162 119.878 115.700 0.027 0.000 2.707 92 S HA 0.632 5.102 4.470 0.000 0.000 0.303 92 S C -0.323 174.274 174.600 -0.004 0.000 1.132 92 S CA -0.685 57.525 58.200 0.017 0.000 1.046 92 S CB 0.686 63.904 63.200 0.029 0.000 1.004 92 S HN 0.807 nan 8.310 nan 0.000 0.483 93 R N 5.567 126.056 120.500 -0.020 0.000 2.579 93 R HA 0.378 4.718 4.340 0.000 0.000 0.386 93 R C 0.396 176.666 176.300 -0.049 0.000 1.065 93 R CA -0.121 55.960 56.100 -0.032 0.000 1.143 93 R CB -0.578 29.699 30.300 -0.038 0.000 1.357 93 R HN 0.865 nan 8.270 nan 0.000 0.644 94 L N -1.393 119.793 121.223 -0.062 0.000 6.032 94 L HA -0.551 3.789 4.340 0.000 0.000 0.053 94 L C 1.510 178.312 176.870 -0.113 0.000 2.286 94 L CA 1.699 56.460 54.840 -0.131 0.000 1.682 94 L CB -1.630 40.326 42.059 -0.172 0.000 2.737 94 L HN 0.436 nan 8.230 nan 0.000 0.986 95 C N -0.042 119.179 119.300 -0.133 0.000 2.403 95 C HA -0.101 4.359 4.460 0.000 0.000 0.279 95 C C 2.160 177.194 174.990 0.074 0.000 1.269 95 C CA 0.819 59.865 59.018 0.047 0.000 1.774 95 C CB -1.857 25.969 27.740 0.144 0.000 1.993 95 C HN 0.858 nan 8.230 nan 0.000 0.496 96 G N 0.050 108.848 108.800 -0.002 0.000 3.141 96 G HA2 0.142 4.102 3.960 0.000 0.000 0.218 96 G HA3 0.142 4.102 3.960 0.000 0.000 0.218 96 G C 1.384 176.249 174.900 -0.059 0.000 1.170 96 G CA 0.578 45.660 45.100 -0.031 0.000 0.769 96 G HN 0.518 nan 8.290 nan 0.000 0.546 97 S N 1.124 116.800 115.700 -0.039 0.000 2.378 97 S HA -0.228 4.243 4.470 0.000 0.000 0.229 97 S C 2.645 177.199 174.600 -0.077 0.000 1.052 97 S CA 1.809 59.982 58.200 -0.046 0.000 1.084 97 S CB -0.357 62.831 63.200 -0.021 0.000 0.950 97 S HN 0.391 nan 8.310 nan 0.000 0.440 98 S N 0.696 116.340 115.700 -0.092 0.000 2.383 98 S HA -0.005 4.466 4.470 0.000 0.000 0.229 98 S C 1.829 176.361 174.600 -0.114 0.000 1.030 98 S CA 1.210 59.334 58.200 -0.126 0.000 1.002 98 S CB -0.291 62.830 63.200 -0.132 0.000 0.829 98 S HN 0.445 nan 8.310 nan 0.000 0.467 99 M N 0.495 120.011 119.600 -0.140 0.000 2.200 99 M HA -0.047 4.433 4.480 0.000 0.000 0.265 99 M C 2.061 178.091 176.300 -0.450 0.000 1.066 99 M CA 0.978 56.134 55.300 -0.241 0.000 1.127 99 M CB -0.108 32.346 32.600 -0.244 0.000 1.379 99 M HN 0.169 nan 8.290 nan 0.000 0.420 100 S N 0.557 116.063 115.700 -0.324 0.000 2.382 100 S HA -0.083 4.387 4.470 0.000 0.000 0.228 100 S C 1.956 176.489 174.600 -0.113 0.000 1.027 100 S CA 1.179 59.227 58.200 -0.254 0.000 0.991 100 S CB -0.385 62.745 63.200 -0.118 0.000 0.823 100 S HN 0.648 nan 8.310 nan 0.000 0.469 101 A N 1.491 124.267 122.820 -0.073 0.000 1.892 101 A HA -0.144 4.177 4.320 0.000 0.000 0.218 101 A C 2.123 179.715 177.584 0.013 0.000 1.188 101 A CA 1.737 53.773 52.037 -0.002 0.000 0.631 101 A CB -0.877 18.130 19.000 0.012 0.000 0.822 101 A HN 0.448 nan 8.150 nan 0.000 0.447 102 L N -0.454 120.772 121.223 0.005 0.000 2.046 102 L HA -0.196 4.144 4.340 0.000 0.000 0.208 102 L C 2.310 179.246 176.870 0.110 0.000 1.077 102 L CA 2.491 57.373 54.840 0.069 0.000 0.747 102 L CB -0.909 41.221 42.059 0.119 0.000 0.896 102 L HN 0.601 nan 8.230 nan 0.000 0.432 103 H N -1.764 117.278 119.070 -0.045 0.000 2.353 103 H HA -0.136 4.420 4.556 0.000 0.000 0.300 103 H C 1.906 177.179 175.328 -0.092 0.000 1.090 103 H CA 1.376 57.381 56.048 -0.071 0.000 1.327 103 H CB -0.041 29.685 29.762 -0.060 0.000 1.383 103 H HN 0.395 nan 8.280 nan 0.000 0.508 104 T N 0.573 115.156 114.554 0.048 0.000 2.746 104 T HA -0.133 4.217 4.350 0.000 0.000 0.267 104 T C 2.352 176.952 174.700 -0.168 0.000 1.039 104 T CA 0.967 63.048 62.100 -0.031 0.000 1.142 104 T CB -0.338 68.526 68.868 -0.006 0.000 0.866 104 T HN 0.439 nan 8.240 nan 0.000 0.444 105 A N 1.543 124.216 122.820 -0.245 0.000 1.902 105 A HA 0.165 4.486 4.320 0.000 0.000 0.217 105 A C 2.666 179.904 177.584 -0.576 0.000 1.181 105 A CA 1.843 53.479 52.037 -0.668 0.000 0.623 105 A CB -1.196 17.523 19.000 -0.469 0.000 0.818 105 A HN 0.497 nan 8.150 nan 0.000 0.443 106 A N -0.674 121.997 122.820 -0.249 0.000 1.865 106 A HA -0.277 4.043 4.320 0.000 0.000 0.217 106 A C 2.125 179.618 177.584 -0.151 0.000 1.191 106 A CA 1.914 53.858 52.037 -0.155 0.000 0.623 106 A CB -0.719 18.228 19.000 -0.088 0.000 0.826 106 A HN 0.633 nan 8.150 nan 0.000 0.444 107 Q N -0.906 118.814 119.800 -0.135 0.000 2.226 107 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 107 Q C 2.336 178.281 176.000 -0.091 0.000 0.975 107 Q CA 1.209 56.954 55.803 -0.096 0.000 0.866 107 Q CB -0.357 28.339 28.738 -0.070 0.000 0.915 107 Q HN 0.718 nan 8.270 nan 0.000 0.440 108 A N 0.669 123.389 122.820 -0.167 0.000 1.873 108 A HA -0.156 4.164 4.320 0.000 0.000 0.215 108 A C 1.983 179.563 177.584 -0.008 0.000 1.186 108 A CA 1.031 53.007 52.037 -0.102 0.000 0.616 108 A CB -0.521 18.330 19.000 -0.248 0.000 0.823 108 A HN 0.308 nan 8.150 nan 0.000 0.442 109 I N -0.588 119.933 120.570 -0.081 0.000 2.226 109 I HA -0.314 3.856 4.170 0.000 0.000 0.245 109 I C 2.658 178.801 176.117 0.043 0.000 1.100 109 I CA 1.632 62.972 61.300 0.066 0.000 1.374 109 I CB -0.373 37.652 38.000 0.043 0.000 1.057 109 I HN 0.342 nan 8.210 nan 0.000 0.413 110 M N 0.081 119.679 119.600 -0.003 0.000 2.213 110 M HA -0.152 4.328 4.480 0.000 0.000 0.263 110 M C 2.009 178.314 176.300 0.010 0.000 1.062 110 M CA 2.068 57.367 55.300 -0.002 0.000 1.105 110 M CB -0.670 31.915 32.600 -0.026 0.000 1.385 110 M HN 0.379 nan 8.290 nan 0.000 0.417 111 T N -3.114 111.449 114.554 0.015 0.000 3.144 111 T HA 0.382 4.732 4.350 0.000 0.000 0.249 111 T C 1.203 175.927 174.700 0.039 0.000 1.089 111 T CA 0.295 62.408 62.100 0.022 0.000 0.989 111 T CB -0.028 68.850 68.868 0.017 0.000 0.992 111 T HN 0.601 nan 8.240 nan 0.000 0.540 112 G N 2.088 110.922 108.800 0.057 0.000 2.225 112 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 112 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 112 G C 0.114 175.064 174.900 0.083 0.000 1.060 112 G CA -0.133 45.007 45.100 0.067 0.000 0.833 112 G HN 0.549 nan 8.290 nan 0.000 0.498 113 N N 0.840 119.615 118.700 0.125 0.000 2.610 113 N HA 0.503 5.243 4.740 0.000 0.000 0.309 113 N C 0.641 176.301 175.510 0.249 0.000 1.536 113 N CA 0.890 54.029 53.050 0.148 0.000 0.954 113 N CB 0.883 39.452 38.487 0.136 0.000 1.310 113 N HN 1.486 nan 8.380 nan 0.000 0.502 114 G N -0.135 108.782 108.800 0.196 0.000 2.348 114 G HA2 -0.083 3.877 3.960 0.000 0.000 0.606 114 G HA3 -0.083 3.877 3.960 0.000 0.000 0.606 114 G C -0.655 174.382 174.900 0.228 0.000 1.466 114 G CA -0.576 44.592 45.100 0.113 0.000 0.950 114 G HN 0.042 nan 8.290 nan 0.000 0.657 115 D N -1.209 119.233 120.400 0.069 0.000 2.482 115 D HA 0.205 4.845 4.640 0.000 0.000 0.251 115 D C 0.645 177.036 176.300 0.152 0.000 1.073 115 D CA 0.882 54.956 54.000 0.124 0.000 0.892 115 D CB 1.578 42.408 40.800 0.051 0.000 1.202 115 D HN 0.313 nan 8.370 nan 0.000 0.496 116 V N 1.744 121.661 119.914 0.005 0.000 2.531 116 V HA 0.433 4.553 4.120 0.000 0.000 0.301 116 V C -0.961 175.077 176.094 -0.093 0.000 1.034 116 V CA -0.647 61.681 62.300 0.048 0.000 0.865 116 V CB 1.821 33.640 31.823 -0.006 0.000 0.995 116 V HN -0.133 nan 8.190 nan 0.000 0.424 117 F N 2.516 122.504 119.950 0.063 0.000 2.603 117 F HA 0.751 5.278 4.527 0.000 0.000 0.317 117 F C -0.221 175.636 175.800 0.095 0.000 1.066 117 F CA -1.010 57.035 58.000 0.076 0.000 0.941 117 F CB 2.298 41.348 39.000 0.084 0.000 1.291 117 F HN 0.157 nan 8.300 nan 0.000 0.472 118 V N 3.075 123.177 119.914 0.313 0.000 2.444 118 V HA 0.700 4.820 4.120 0.000 0.000 0.294 118 V C -0.720 175.581 176.094 0.346 0.000 1.022 118 V CA -0.718 61.742 62.300 0.266 0.000 0.850 118 V CB 1.670 33.597 31.823 0.174 0.000 0.992 118 V HN 0.658 nan 8.190 nan 0.000 0.426 119 V N 2.449 122.571 119.914 0.348 0.000 3.126 119 V HA 1.174 5.294 4.120 0.000 0.000 0.314 119 V C 0.123 176.399 176.094 0.303 0.000 1.138 119 V CA 0.147 62.649 62.300 0.336 0.000 1.034 119 V CB 1.669 33.609 31.823 0.195 0.000 1.075 119 V HN 1.341 nan 8.190 nan 0.000 0.442 120 G N -0.459 108.327 108.800 -0.023 0.000 2.368 120 G HA2 0.682 4.643 3.960 0.000 0.000 0.269 120 G HA3 0.682 4.643 3.960 0.000 0.000 0.269 120 G C -0.354 173.780 174.900 -1.276 0.000 1.291 120 G CA 0.203 44.914 45.100 -0.648 0.000 0.903 120 G HN 2.234 nan 8.290 nan 0.000 0.483 121 G N -2.271 105.419 108.800 -1.851 0.000 2.495 121 G HA2 0.817 4.777 3.960 0.000 0.000 0.294 121 G HA3 0.817 4.777 3.960 0.000 0.000 0.294 121 G C -1.744 172.625 174.900 -0.884 0.000 1.397 121 G CA 0.624 44.844 45.100 -1.467 0.000 0.790 121 G HN 2.019 nan 8.290 nan 0.000 0.486 122 V N -1.016 118.677 119.914 -0.367 0.000 3.204 122 V HA 0.903 5.024 4.120 0.000 0.000 0.298 122 V C -2.066 174.026 176.094 -0.004 0.000 1.328 122 V CA -0.642 61.630 62.300 -0.048 0.000 1.035 122 V CB 2.347 34.322 31.823 0.253 0.000 1.095 122 V HN 1.221 nan 8.190 nan 0.000 0.442 123 E N 2.302 122.491 120.200 -0.020 0.000 2.406 123 E HA 0.378 4.728 4.350 0.000 0.000 0.297 123 E C -1.775 174.783 176.600 -0.070 0.000 0.917 123 E CA -0.420 55.958 56.400 -0.037 0.000 0.795 123 E CB 0.971 30.594 29.700 -0.129 0.000 1.285 123 E HN 0.792 nan 8.360 nan 0.000 0.400 124 H N 6.821 125.838 119.070 -0.087 0.000 2.643 124 H HA 0.259 4.815 4.556 0.000 0.000 0.259 124 H C 0.456 175.702 175.328 -0.137 0.000 1.298 124 H CA -0.128 55.842 56.048 -0.129 0.000 1.301 124 H CB 0.429 30.137 29.762 -0.090 0.000 1.422 124 H HN 0.703 nan 8.280 nan 0.000 0.521 125 M N 1.583 121.084 119.600 -0.165 0.000 2.549 125 M HA -0.018 4.462 4.480 0.000 0.000 0.260 125 M C 2.131 178.405 176.300 -0.042 0.000 1.076 125 M CA 1.072 56.294 55.300 -0.130 0.000 1.090 125 M CB 0.141 32.585 32.600 -0.261 0.000 1.418 125 M HN 0.524 nan 8.290 nan 0.000 0.486 126 G N -0.390 108.384 108.800 -0.043 0.000 2.394 126 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 126 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 126 G C 1.152 176.146 174.900 0.158 0.000 1.165 126 G CA 0.597 45.708 45.100 0.018 0.000 0.784 126 G HN 0.539 nan 8.290 nan 0.000 0.535 127 H N -1.463 117.766 119.070 0.265 0.000 2.497 127 H HA 0.268 4.825 4.556 0.000 0.000 0.282 127 H C 0.008 175.288 175.328 -0.080 0.000 1.003 127 H CA 0.135 56.169 56.048 -0.025 0.000 1.307 127 H CB 0.881 30.478 29.762 -0.275 0.000 1.437 127 H HN 0.146 nan 8.280 nan 0.000 0.544 128 V N 2.509 122.482 119.914 0.100 0.000 2.383 128 V HA 0.077 4.197 4.120 0.000 0.000 0.264 128 V C -0.029 176.100 176.094 0.059 0.000 1.001 128 V CA -0.796 61.509 62.300 0.008 0.000 0.828 128 V CB 0.841 32.696 31.823 0.052 0.000 1.069 128 V HN 0.315 nan 8.190 nan 0.000 0.451 129 S N 3.926 119.666 115.700 0.068 0.000 2.566 129 S HA 0.102 4.573 4.470 0.000 0.000 0.280 129 S C 1.574 176.255 174.600 0.135 0.000 1.343 129 S CA 0.285 58.535 58.200 0.084 0.000 1.036 129 S CB 0.576 63.836 63.200 0.099 0.000 0.866 129 S HN 0.876 nan 8.310 nan 0.000 0.526 130 M N 0.621 120.285 119.600 0.105 0.000 2.267 130 M HA -0.047 4.433 4.480 0.000 0.000 0.263 130 M C 0.850 177.280 176.300 0.217 0.000 1.063 130 M CA 1.649 57.082 55.300 0.221 0.000 1.090 130 M CB -0.453 32.325 32.600 0.297 0.000 1.392 130 M HN 0.494 nan 8.290 nan 0.000 0.422 131 M N -0.343 119.359 119.600 0.171 0.000 2.383 131 M HA 0.221 4.702 4.480 0.000 0.000 0.247 131 M C -0.082 176.287 176.300 0.114 0.000 1.117 131 M CA -0.069 55.311 55.300 0.134 0.000 0.995 131 M CB -1.571 31.098 32.600 0.114 0.000 1.480 131 M HN 0.329 nan 8.290 nan 0.000 0.485 132 H N 0.476 119.592 119.070 0.077 0.000 2.886 132 H HA 0.381 4.938 4.556 0.000 0.000 0.329 132 H C 1.269 176.633 175.328 0.060 0.000 1.044 132 H CA 1.511 57.597 56.048 0.063 0.000 1.456 132 H CB 0.501 30.300 29.762 0.062 0.000 1.464 132 H HN 0.602 nan 8.280 nan 0.000 0.573 133 G N 3.615 111.987 108.800 -0.713 0.000 2.258 133 G HA2 -0.247 3.713 3.960 0.000 0.000 0.274 133 G HA3 -0.247 3.713 3.960 0.000 0.000 0.274 133 G C -0.179 174.636 174.900 -0.142 0.000 1.021 133 G CA 0.486 45.331 45.100 -0.425 0.000 0.798 133 G HN 0.607 nan 8.290 nan 0.000 0.507 134 V N 0.555 120.418 119.914 -0.084 0.000 2.461 134 V HA 0.491 4.612 4.120 0.000 0.000 0.275 134 V C 0.035 176.114 176.094 -0.024 0.000 1.047 134 V CA -0.205 62.081 62.300 -0.022 0.000 0.955 134 V CB 1.805 33.636 31.823 0.013 0.000 0.988 134 V HN 0.334 nan 8.190 nan 0.000 0.471 135 D N 5.912 126.303 120.400 -0.015 0.000 2.408 135 D HA 0.438 5.078 4.640 0.000 0.000 0.261 135 D C -2.312 173.983 176.300 -0.008 0.000 1.190 135 D CA -1.528 52.463 54.000 -0.014 0.000 0.910 135 D CB 1.371 42.161 40.800 -0.016 0.000 1.097 135 D HN 0.341 nan 8.370 nan 0.000 0.522 136 P HA 0.133 nan 4.420 nan 0.000 0.264 136 P C -0.382 176.907 177.300 -0.017 0.000 1.183 136 P CA -0.272 62.825 63.100 -0.005 0.000 0.763 136 P CB 0.437 32.134 31.700 -0.004 0.000 0.807 137 N N 3.573 122.268 118.700 -0.009 0.000 2.420 137 N HA 0.157 4.897 4.740 0.000 0.000 0.249 137 N C -1.740 173.742 175.510 -0.046 0.000 1.033 137 N CA -2.269 50.768 53.050 -0.022 0.000 0.944 137 N CB 0.564 39.067 38.487 0.027 0.000 1.113 137 N HN 0.121 nan 8.380 nan 0.000 0.502 138 P HA -0.122 nan 4.420 nan 0.000 0.216 138 P C 0.397 177.649 177.300 -0.079 0.000 1.153 138 P CA 1.520 64.529 63.100 -0.152 0.000 0.858 138 P CB 0.064 31.607 31.700 -0.262 0.000 0.789 139 H N -2.248 116.863 119.070 0.067 0.000 2.489 139 H HA -0.077 4.479 4.556 0.000 0.000 0.293 139 H C 1.959 177.402 175.328 0.191 0.000 1.066 139 H CA 0.838 56.955 56.048 0.115 0.000 1.305 139 H CB -0.407 29.429 29.762 0.124 0.000 1.386 139 H HN 0.062 nan 8.280 nan 0.000 0.551 140 M N 0.471 120.210 119.600 0.232 0.000 2.159 140 M HA -0.133 4.348 4.480 0.000 0.000 0.263 140 M C 1.847 178.272 176.300 0.207 0.000 1.063 140 M CA 1.332 56.765 55.300 0.222 0.000 1.110 140 M CB -0.059 32.606 32.600 0.109 0.000 1.374 140 M HN -0.043 nan 8.290 nan 0.000 0.411 141 S N 0.164 115.935 115.700 0.119 0.000 2.537 141 S HA -0.054 4.417 4.470 0.000 0.000 0.240 141 S C 1.475 176.090 174.600 0.025 0.000 0.981 141 S CA 0.723 58.961 58.200 0.062 0.000 0.948 141 S CB -0.519 62.698 63.200 0.029 0.000 0.759 141 S HN 0.470 nan 8.310 nan 0.000 0.531 142 L N -0.418 120.816 121.223 0.018 0.000 2.446 142 L HA 0.227 4.567 4.340 0.000 0.000 0.219 142 L C 0.811 177.412 176.870 -0.449 0.000 1.116 142 L CA 1.360 56.059 54.840 -0.234 0.000 0.844 142 L CB -0.210 41.647 42.059 -0.336 0.000 0.970 142 L HN 0.286 nan 8.230 nan 0.000 0.457 143 Y N -1.802 118.511 120.300 0.021 0.000 2.512 143 Y HA 0.646 5.196 4.550 0.000 0.000 0.268 143 Y C 0.856 176.760 175.900 0.008 0.000 1.102 143 Y CA -0.013 58.095 58.100 0.013 0.000 1.261 143 Y CB -0.030 38.439 38.460 0.014 0.000 1.250 143 Y HN -0.000 nan 8.280 nan 0.000 0.506 144 A N 0.133 123.048 122.820 0.158 0.000 2.552 144 A HA 0.857 5.177 4.320 0.000 0.000 0.288 144 A C -1.236 176.381 177.584 0.054 0.000 1.193 144 A CA -0.531 51.558 52.037 0.087 0.000 0.713 144 A CB 0.307 19.355 19.000 0.081 0.000 1.305 144 A HN 0.099 nan 8.150 nan 0.000 0.424 145 A N 0.196 123.034 122.820 0.031 0.000 2.328 145 A HA 0.493 4.813 4.320 0.000 0.000 0.284 145 A C 1.052 178.646 177.584 0.017 0.000 1.160 145 A CA 0.215 52.262 52.037 0.017 0.000 0.818 145 A CB 0.298 19.300 19.000 0.005 0.000 1.087 145 A HN 0.977 nan 8.150 nan 0.000 0.504 146 K N 2.540 122.950 120.400 0.016 0.000 2.103 146 K HA -0.190 4.131 4.320 0.000 0.000 0.207 146 K C 1.742 178.345 176.600 0.006 0.000 1.048 146 K CA 1.770 58.065 56.287 0.014 0.000 0.930 146 K CB -0.234 32.273 32.500 0.012 0.000 0.716 146 K HN 0.777 nan 8.250 nan 0.000 0.444 147 A N 0.536 123.357 122.820 0.001 0.000 2.131 147 A HA -0.101 4.219 4.320 0.000 0.000 0.220 147 A C 1.967 179.537 177.584 -0.023 0.000 1.158 147 A CA 1.776 53.807 52.037 -0.010 0.000 0.665 147 A CB -0.416 18.577 19.000 -0.012 0.000 0.795 147 A HN 0.389 nan 8.150 nan 0.000 0.460 148 S N -0.528 115.163 115.700 -0.016 0.000 2.474 148 S HA -0.021 4.449 4.470 0.000 0.000 0.235 148 S C 1.800 176.387 174.600 -0.021 0.000 0.997 148 S CA 0.816 59.003 58.200 -0.021 0.000 0.949 148 S CB -0.243 62.953 63.200 -0.006 0.000 0.766 148 S HN 0.771 nan 8.310 nan 0.000 0.517 149 G N 0.567 109.359 108.800 -0.013 0.000 2.813 149 G HA2 0.142 4.103 3.960 0.000 0.000 0.209 149 G HA3 0.142 4.103 3.960 0.000 0.000 0.209 149 G C 0.335 175.228 174.900 -0.011 0.000 1.150 149 G CA -0.168 44.927 45.100 -0.009 0.000 0.785 149 G HN 0.408 nan 8.290 nan 0.000 0.535 150 M N 1.767 121.349 119.600 -0.030 0.000 2.152 150 M HA 0.277 4.758 4.480 0.000 0.000 0.354 150 M C 1.096 177.317 176.300 -0.132 0.000 1.173 150 M CA -0.596 54.674 55.300 -0.050 0.000 1.110 150 M CB 1.607 34.183 32.600 -0.041 0.000 1.366 150 M HN -0.082 nan 8.290 nan 0.000 0.415 151 M N 0.985 120.539 119.600 -0.077 0.000 2.089 151 M HA -0.155 4.325 4.480 0.000 0.000 0.257 151 M C 2.054 178.098 176.300 -0.427 0.000 1.071 151 M CA 2.218 57.487 55.300 -0.052 0.000 1.096 151 M CB -1.948 30.789 32.600 0.228 0.000 1.330 151 M HN 0.859 nan 8.290 nan 0.000 0.403 152 G N 0.537 108.825 108.800 -0.854 0.000 2.476 152 G HA2 -0.185 3.776 3.960 0.000 0.000 0.218 152 G HA3 -0.185 3.776 3.960 0.000 0.000 0.218 152 G C 1.727 175.955 174.900 -1.120 0.000 1.164 152 G CA 0.775 44.667 45.100 -2.014 0.000 0.768 152 G HN 0.452 nan 8.290 nan 0.000 0.560 153 L N 1.146 122.001 121.223 -0.614 0.000 2.201 153 L HA -0.066 4.274 4.340 0.000 0.000 0.212 153 L C 3.295 180.016 176.870 -0.248 0.000 1.105 153 L CA 1.623 56.292 54.840 -0.285 0.000 0.775 153 L CB -0.754 41.219 42.059 -0.142 0.000 0.913 153 L HN 0.479 nan 8.230 nan 0.000 0.440 154 T N -2.898 111.490 114.554 -0.276 0.000 2.951 154 T HA -0.034 4.317 4.350 0.000 0.000 0.268 154 T C 1.909 176.479 174.700 -0.217 0.000 1.073 154 T CA 0.831 62.822 62.100 -0.181 0.000 1.134 154 T CB -0.075 68.725 68.868 -0.114 0.000 0.884 154 T HN 0.277 nan 8.240 nan 0.000 0.479 155 A N 1.744 124.306 122.820 -0.429 0.000 1.897 155 A HA -0.010 4.310 4.320 0.000 0.000 0.215 155 A C 2.466 179.906 177.584 -0.241 0.000 1.181 155 A CA 1.205 52.979 52.037 -0.438 0.000 0.620 155 A CB -0.537 17.807 19.000 -1.093 0.000 0.821 155 A HN 0.432 nan 8.150 nan 0.000 0.443 156 E N -0.568 119.492 120.200 -0.233 0.000 2.058 156 E HA -0.245 4.106 4.350 0.000 0.000 0.194 156 E C 2.009 178.572 176.600 -0.061 0.000 0.997 156 E CA 1.667 58.009 56.400 -0.097 0.000 0.801 156 E CB -0.420 29.245 29.700 -0.058 0.000 0.746 156 E HN 0.757 nan 8.360 nan 0.000 0.450 157 M N 0.231 119.786 119.600 -0.075 0.000 2.132 157 M HA -0.112 4.369 4.480 0.000 0.000 0.263 157 M C 2.243 178.534 176.300 -0.016 0.000 1.065 157 M CA 1.172 56.447 55.300 -0.042 0.000 1.122 157 M CB -0.017 32.555 32.600 -0.047 0.000 1.365 157 M HN 0.073 nan 8.290 nan 0.000 0.411 158 L N -0.120 121.091 121.223 -0.019 0.000 2.083 158 L HA -0.113 4.228 4.340 0.000 0.000 0.209 158 L C 2.330 179.246 176.870 0.075 0.000 1.083 158 L CA 1.793 56.652 54.840 0.032 0.000 0.752 158 L CB -1.033 41.030 42.059 0.006 0.000 0.899 158 L HN 0.552 nan 8.230 nan 0.000 0.433 159 G N -0.425 108.389 108.800 0.024 0.000 2.421 159 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 159 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 159 G C 1.603 176.535 174.900 0.055 0.000 1.171 159 G CA 0.241 45.365 45.100 0.040 0.000 0.775 159 G HN 0.169 nan 8.290 nan 0.000 0.543 160 K N 0.086 120.502 120.400 0.027 0.000 2.063 160 K HA 0.035 4.356 4.320 0.000 0.000 0.208 160 K C 2.529 179.135 176.600 0.012 0.000 1.048 160 K CA 0.944 57.241 56.287 0.016 0.000 0.928 160 K CB -0.499 32.001 32.500 0.001 0.000 0.713 160 K HN 0.350 nan 8.250 nan 0.000 0.442 161 M N -0.450 119.162 119.600 0.020 0.000 2.279 161 M HA -0.158 4.322 4.480 0.000 0.000 0.264 161 M C 0.889 177.123 176.300 -0.110 0.000 1.062 161 M CA 1.499 56.781 55.300 -0.030 0.000 1.099 161 M CB -0.161 32.433 32.600 -0.010 0.000 1.394 161 M HN 0.176 nan 8.290 nan 0.000 0.426 162 H N -1.191 117.862 119.070 -0.029 0.000 2.594 162 H HA 0.303 4.859 4.556 0.000 0.000 0.279 162 H C 0.899 176.223 175.328 -0.008 0.000 1.042 162 H CA 0.378 56.417 56.048 -0.015 0.000 1.177 162 H CB 0.176 29.939 29.762 0.002 0.000 1.524 162 H HN 0.409 nan 8.280 nan 0.000 0.537 163 G N 1.313 110.150 108.800 0.061 0.000 2.323 163 G HA2 -0.297 3.663 3.960 0.000 0.000 0.292 163 G HA3 -0.297 3.663 3.960 0.000 0.000 0.292 163 G C -0.355 174.576 174.900 0.051 0.000 1.040 163 G CA 0.021 45.145 45.100 0.039 0.000 0.942 163 G HN 0.205 nan 8.290 nan 0.000 0.506 164 I N 1.942 122.548 120.570 0.060 0.000 2.363 164 I HA 0.345 4.515 4.170 0.000 0.000 0.292 164 I C 1.274 177.416 176.117 0.042 0.000 1.075 164 I CA -0.228 61.100 61.300 0.046 0.000 1.333 164 I CB 1.003 39.023 38.000 0.034 0.000 1.415 164 I HN 0.435 nan 8.210 nan 0.000 0.502 165 S N 5.874 121.598 115.700 0.041 0.000 2.600 165 S HA 0.251 4.721 4.470 0.000 0.000 0.265 165 S C 1.330 175.961 174.600 0.052 0.000 1.325 165 S CA -0.539 57.686 58.200 0.042 0.000 1.002 165 S CB 1.074 64.297 63.200 0.039 0.000 0.921 165 S HN 0.620 nan 8.310 nan 0.000 0.554 166 R N 1.070 121.600 120.500 0.050 0.000 2.081 166 R HA -0.100 4.240 4.340 0.000 0.000 0.235 166 R C 1.923 178.263 176.300 0.067 0.000 1.131 166 R CA 2.278 58.413 56.100 0.059 0.000 0.960 166 R CB -1.119 29.210 30.300 0.049 0.000 0.856 166 R HN 0.900 nan 8.270 nan 0.000 0.436 167 E N 0.098 120.333 120.200 0.058 0.000 2.051 167 E HA -0.234 4.116 4.350 0.000 0.000 0.192 167 E C 2.148 178.795 176.600 0.079 0.000 0.991 167 E CA 1.593 58.031 56.400 0.062 0.000 0.799 167 E CB -0.121 29.610 29.700 0.051 0.000 0.748 167 E HN 0.534 nan 8.360 nan 0.000 0.449 168 Q N 0.558 120.403 119.800 0.075 0.000 2.096 168 Q HA -0.221 4.120 4.340 0.000 0.000 0.204 168 Q C 2.225 178.298 176.000 0.123 0.000 0.982 168 Q CA 1.351 57.206 55.803 0.087 0.000 0.850 168 Q CB -0.088 28.686 28.738 0.060 0.000 0.901 168 Q HN 0.346 nan 8.270 nan 0.000 0.422 169 Q N 0.362 120.231 119.800 0.115 0.000 2.046 169 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 169 Q C 1.633 177.755 176.000 0.203 0.000 0.975 169 Q CA 1.231 57.129 55.803 0.157 0.000 0.836 169 Q CB 0.065 28.884 28.738 0.134 0.000 0.896 169 Q HN 0.369 nan 8.270 nan 0.000 0.428 170 D N 0.464 120.955 120.400 0.151 0.000 2.178 170 D HA -0.128 4.512 4.640 0.000 0.000 0.201 170 D C 1.727 178.114 176.300 0.145 0.000 0.980 170 D CA 1.222 55.305 54.000 0.139 0.000 0.842 170 D CB -0.165 40.693 40.800 0.096 0.000 0.948 170 D HN 0.259 nan 8.370 nan 0.000 0.472 171 A N 0.572 123.481 122.820 0.149 0.000 1.877 171 A HA -0.182 4.138 4.320 0.000 0.000 0.216 171 A C 2.106 179.795 177.584 0.176 0.000 1.186 171 A CA 0.972 53.094 52.037 0.141 0.000 0.620 171 A CB -1.027 18.052 19.000 0.132 0.000 0.822 171 A HN 0.209 nan 8.150 nan 0.000 0.443 172 F N 1.004 120.996 119.950 0.070 0.000 2.095 172 F HA -0.143 4.384 4.527 0.000 0.000 0.298 172 F C 2.580 178.429 175.800 0.081 0.000 1.104 172 F CA 1.185 59.227 58.000 0.068 0.000 1.232 172 F CB -0.564 38.476 39.000 0.065 0.000 0.987 172 F HN 0.255 nan 8.300 nan 0.000 0.475 173 A N -0.351 122.567 122.820 0.164 0.000 1.877 173 A HA -0.153 4.167 4.320 0.000 0.000 0.216 173 A C 2.356 180.016 177.584 0.127 0.000 1.186 173 A CA 2.031 54.137 52.037 0.116 0.000 0.620 173 A CB -1.414 17.710 19.000 0.207 0.000 0.822 173 A HN 0.258 nan 8.150 nan 0.000 0.443 174 V N 0.383 120.367 119.914 0.115 0.000 2.332 174 V HA -0.285 3.835 4.120 0.000 0.000 0.248 174 V C 2.706 178.837 176.094 0.061 0.000 1.055 174 V CA 2.375 64.735 62.300 0.100 0.000 1.038 174 V CB -0.831 31.032 31.823 0.067 0.000 0.651 174 V HN 0.725 nan 8.190 nan 0.000 0.450 175 R N -0.156 120.339 120.500 -0.009 0.000 2.081 175 R HA -0.181 4.159 4.340 0.000 0.000 0.235 175 R C 2.556 178.792 176.300 -0.107 0.000 1.131 175 R CA 1.962 58.028 56.100 -0.058 0.000 0.960 175 R CB -0.474 29.764 30.300 -0.103 0.000 0.856 175 R HN 0.475 nan 8.270 nan 0.000 0.436 176 S N -0.102 115.466 115.700 -0.220 0.000 2.353 176 S HA -0.184 4.287 4.470 0.000 0.000 0.222 176 S C 1.901 176.431 174.600 -0.118 0.000 1.035 176 S CA 1.177 59.228 58.200 -0.248 0.000 1.025 176 S CB -0.367 62.614 63.200 -0.365 0.000 0.902 176 S HN 0.539 nan 8.310 nan 0.000 0.440 177 H N 0.869 119.927 119.070 -0.020 0.000 2.353 177 H HA -0.074 4.482 4.556 0.000 0.000 0.300 177 H C 2.442 177.808 175.328 0.064 0.000 1.090 177 H CA 1.710 57.776 56.048 0.030 0.000 1.327 177 H CB -0.595 29.176 29.762 0.015 0.000 1.383 177 H HN 0.612 nan 8.280 nan 0.000 0.508 178 Q N 1.023 120.922 119.800 0.165 0.000 2.045 178 Q HA -0.151 4.190 4.340 0.000 0.000 0.206 178 Q C 2.335 178.403 176.000 0.114 0.000 0.991 178 Q CA 1.374 57.252 55.803 0.126 0.000 0.851 178 Q CB -0.096 28.686 28.738 0.075 0.000 0.911 178 Q HN 0.423 nan 8.270 nan 0.000 0.418 179 L N 0.043 121.305 121.223 0.065 0.000 2.156 179 L HA -0.073 4.267 4.340 0.000 0.000 0.208 179 L C 2.576 179.484 176.870 0.064 0.000 1.095 179 L CA 0.719 55.586 54.840 0.046 0.000 0.770 179 L CB -0.549 41.529 42.059 0.032 0.000 0.914 179 L HN 0.298 nan 8.230 nan 0.000 0.439 180 A N -0.410 122.487 122.820 0.128 0.000 1.897 180 A HA -0.264 4.056 4.320 0.000 0.000 0.215 180 A C 2.114 179.841 177.584 0.240 0.000 1.181 180 A CA 1.659 53.840 52.037 0.240 0.000 0.620 180 A CB -0.680 18.443 19.000 0.205 0.000 0.821 180 A HN 0.479 nan 8.150 nan 0.000 0.443 181 H N 0.034 119.172 119.070 0.113 0.000 2.357 181 H HA -0.062 4.495 4.556 0.000 0.000 0.301 181 H C 2.000 177.342 175.328 0.023 0.000 1.082 181 H CA 2.143 58.242 56.048 0.086 0.000 1.342 181 H CB -0.139 29.664 29.762 0.068 0.000 1.389 181 H HN 0.449 nan 8.280 nan 0.000 0.511 182 K N -0.116 120.215 120.400 -0.115 0.000 2.032 182 K HA -0.146 4.175 4.320 0.000 0.000 0.209 182 K C 2.318 178.743 176.600 -0.292 0.000 1.048 182 K CA 1.260 57.422 56.287 -0.209 0.000 0.927 182 K CB -0.360 32.083 32.500 -0.094 0.000 0.712 182 K HN 0.354 nan 8.250 nan 0.000 0.441 183 A N 0.478 123.091 122.820 -0.345 0.000 1.908 183 A HA -0.154 4.166 4.320 0.000 0.000 0.218 183 A C 2.183 179.471 177.584 -0.494 0.000 1.181 183 A CA 2.223 53.854 52.037 -0.676 0.000 0.627 183 A CB -1.016 17.260 19.000 -1.206 0.000 0.818 183 A HN 0.453 nan 8.150 nan 0.000 0.445 184 T N -0.282 114.171 114.554 -0.169 0.000 2.643 184 T HA -0.136 4.214 4.350 0.000 0.000 0.264 184 T C 1.902 176.544 174.700 -0.097 0.000 1.045 184 T CA 1.721 63.851 62.100 0.050 0.000 1.155 184 T CB -0.590 68.374 68.868 0.159 0.000 0.863 184 T HN 0.143 nan 8.240 nan 0.000 0.420 185 V N 1.539 121.311 119.914 -0.237 0.000 2.324 185 V HA -0.180 3.940 4.120 0.000 0.000 0.250 185 V C 2.155 178.150 176.094 -0.164 0.000 1.060 185 V CA 1.759 63.922 62.300 -0.228 0.000 1.042 185 V CB -0.602 31.011 31.823 -0.351 0.000 0.650 185 V HN 0.569 nan 8.190 nan 0.000 0.450 186 E N -0.398 119.684 120.200 -0.197 0.000 2.494 186 E HA 0.221 4.571 4.350 0.000 0.000 0.193 186 E C 1.494 178.002 176.600 -0.153 0.000 1.074 186 E CA 0.447 56.746 56.400 -0.168 0.000 0.867 186 E CB -0.071 29.512 29.700 -0.193 0.000 0.924 186 E HN 0.659 nan 8.360 nan 0.000 0.502 187 G N 2.109 110.830 108.800 -0.131 0.000 2.225 187 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 187 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 187 G C 0.745 175.574 174.900 -0.118 0.000 1.024 187 G CA 0.588 45.640 45.100 -0.080 0.000 0.784 187 G HN 0.278 nan 8.290 nan 0.000 0.507 188 K N -1.074 119.157 120.400 -0.282 0.000 2.486 188 K HA 0.214 4.535 4.320 0.000 0.000 0.194 188 K C 1.328 177.771 176.600 -0.262 0.000 1.033 188 K CA 0.529 56.590 56.287 -0.375 0.000 1.004 188 K CB 0.083 32.104 32.500 -0.798 0.000 0.798 188 K HN 0.563 nan 8.250 nan 0.000 0.495 189 F N 0.369 120.302 119.950 -0.030 0.000 2.678 189 F HA 0.147 4.674 4.527 0.000 0.000 0.305 189 F C 2.011 177.834 175.800 0.037 0.000 1.090 189 F CA -0.358 57.666 58.000 0.039 0.000 1.272 189 F CB 0.433 39.459 39.000 0.042 0.000 1.060 189 F HN -0.136 nan 8.300 nan 0.000 0.576 190 K N 0.730 121.228 120.400 0.164 0.000 2.097 190 K HA -0.174 4.147 4.320 0.000 0.000 0.206 190 K C 1.249 177.905 176.600 0.093 0.000 1.049 190 K CA 1.654 58.005 56.287 0.108 0.000 0.933 190 K CB 0.012 32.544 32.500 0.054 0.000 0.717 190 K HN 0.178 nan 8.250 nan 0.000 0.442 191 D N 0.304 120.763 120.400 0.097 0.000 2.183 191 D HA -0.145 4.495 4.640 0.000 0.000 0.203 191 D C 1.763 178.111 176.300 0.081 0.000 0.969 191 D CA 1.202 55.250 54.000 0.079 0.000 0.842 191 D CB 0.146 40.992 40.800 0.078 0.000 0.957 191 D HN 0.565 nan 8.370 nan 0.000 0.484 192 E N 0.490 120.769 120.200 0.132 0.000 2.190 192 E HA -0.001 4.349 4.350 0.000 0.000 0.191 192 E C 0.894 177.454 176.600 -0.068 0.000 0.978 192 E CA 0.070 56.508 56.400 0.064 0.000 0.839 192 E CB 0.105 29.987 29.700 0.304 0.000 0.787 192 E HN 0.145 nan 8.360 nan 0.000 0.473 193 I N 2.799 123.382 120.570 0.021 0.000 2.452 193 I HA 0.038 4.208 4.170 0.000 0.000 0.287 193 I C 0.002 176.112 176.117 -0.011 0.000 1.079 193 I CA -0.407 60.884 61.300 -0.015 0.000 1.387 193 I CB 0.719 38.739 38.000 0.034 0.000 1.404 193 I HN 0.151 nan 8.210 nan 0.000 0.522 194 I N 9.297 129.847 120.570 -0.033 0.000 2.301 194 I HA 0.276 4.446 4.170 0.000 0.000 0.292 194 I C -2.000 174.154 176.117 0.063 0.000 1.046 194 I CA -2.460 58.840 61.300 -0.000 0.000 1.282 194 I CB 0.399 38.381 38.000 -0.030 0.000 1.409 194 I HN 0.170 nan 8.210 nan 0.000 0.484 195 P HA 0.128 nan 4.420 nan 0.000 0.266 195 P C -0.351 177.044 177.300 0.158 0.000 1.186 195 P CA 0.241 63.402 63.100 0.103 0.000 0.767 195 P CB 0.632 32.382 31.700 0.083 0.000 0.820 196 M N 1.268 120.950 119.600 0.137 0.000 2.520 196 M HA 0.228 4.708 4.480 0.000 0.000 0.280 196 M C -1.452 174.885 176.300 0.061 0.000 1.232 196 M CA -0.685 54.670 55.300 0.091 0.000 0.892 196 M CB 2.012 34.683 32.600 0.118 0.000 1.728 196 M HN 0.209 nan 8.290 nan 0.000 0.475 197 Q N 1.530 121.293 119.800 -0.062 0.000 2.352 197 Q HA 0.594 4.935 4.340 0.000 0.000 0.260 197 Q C -0.080 175.886 176.000 -0.056 0.000 0.976 197 Q CA 0.262 56.031 55.803 -0.056 0.000 0.881 197 Q CB 1.463 30.117 28.738 -0.140 0.000 1.235 197 Q HN 0.853 nan 8.270 nan 0.000 0.419 198 G N 0.969 109.730 108.800 -0.064 0.000 2.682 198 G HA2 0.543 4.503 3.960 0.000 0.000 0.303 198 G HA3 0.543 4.503 3.960 0.000 0.000 0.303 198 G C -2.028 172.676 174.900 -0.328 0.000 1.341 198 G CA -0.526 44.445 45.100 -0.215 0.000 0.784 198 G HN 0.463 nan 8.290 nan 0.000 0.497 199 Y N 0.326 120.690 120.300 0.106 0.000 2.477 199 Y HA 0.480 5.030 4.550 0.000 0.000 0.347 199 Y C -0.105 175.936 175.900 0.235 0.000 0.981 199 Y CA -0.835 57.389 58.100 0.206 0.000 1.033 199 Y CB 2.242 40.770 38.460 0.113 0.000 1.245 199 Y HN 0.760 nan 8.280 nan 0.000 0.455 200 D N -0.358 120.287 120.400 0.408 0.000 2.506 200 D HA 0.152 4.792 4.640 0.000 0.000 0.272 200 D C 0.524 176.910 176.300 0.143 0.000 1.214 200 D CA -0.530 53.641 54.000 0.285 0.000 1.067 200 D CB 0.627 41.528 40.800 0.168 0.000 1.117 200 D HN 0.518 nan 8.370 nan 0.000 0.578 201 E N -0.587 119.648 120.200 0.058 0.000 2.219 201 E HA -0.185 4.165 4.350 0.000 0.000 0.198 201 E C 0.824 177.408 176.600 -0.026 0.000 0.998 201 E CA 1.190 57.595 56.400 0.009 0.000 0.818 201 E CB -0.474 29.215 29.700 -0.018 0.000 0.741 201 E HN 0.363 nan 8.360 nan 0.000 0.477 202 N N -0.487 118.150 118.700 -0.105 0.000 2.280 202 N HA 0.089 4.830 4.740 0.000 0.000 0.192 202 N C 0.871 176.446 175.510 0.108 0.000 1.109 202 N CA 0.814 53.772 53.050 -0.154 0.000 0.855 202 N CB 1.185 39.277 38.487 -0.659 0.000 0.974 202 N HN 0.346 nan 8.380 nan 0.000 0.482 203 G N 0.628 109.551 108.800 0.205 0.000 2.176 203 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 203 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 203 G C -0.139 175.130 174.900 0.615 0.000 0.979 203 G CA -0.369 44.927 45.100 0.327 0.000 0.641 203 G HN 0.175 nan 8.290 nan 0.000 0.530 204 F N 0.187 120.273 119.950 0.228 0.000 2.484 204 F HA 0.570 5.097 4.527 0.000 0.000 0.360 204 F C 0.783 176.693 175.800 0.184 0.000 1.101 204 F CA -1.578 56.531 58.000 0.182 0.000 1.251 204 F CB 0.913 39.970 39.000 0.095 0.000 1.132 204 F HN 0.124 nan 8.300 nan 0.000 0.570 205 L N 5.852 127.221 121.223 0.243 0.000 2.331 205 L HA 0.425 4.765 4.340 0.000 0.000 0.278 205 L C -0.252 176.594 176.870 -0.040 0.000 1.106 205 L CA -0.005 54.793 54.840 -0.069 0.000 0.824 205 L CB 0.008 42.027 42.059 -0.066 0.000 1.142 205 L HN 0.797 nan 8.230 nan 0.000 0.443 206 K N 4.009 124.358 120.400 -0.085 0.000 2.680 206 K HA 0.471 4.791 4.320 0.000 0.000 0.295 206 K C -1.498 175.061 176.600 -0.068 0.000 1.052 206 K CA -0.955 55.280 56.287 -0.085 0.000 0.863 206 K CB 0.741 33.160 32.500 -0.134 0.000 1.549 206 K HN 0.465 nan 8.250 nan 0.000 0.391 207 I N 1.190 121.691 120.570 -0.114 0.000 2.385 207 I HA 0.370 4.540 4.170 0.000 0.000 0.294 207 I C -0.974 175.053 176.117 -0.149 0.000 0.988 207 I CA -0.881 60.400 61.300 -0.031 0.000 1.265 207 I CB 0.779 38.772 38.000 -0.012 0.000 1.388 207 I HN 0.377 nan 8.210 nan 0.000 0.480 208 F N 3.783 123.688 119.950 -0.075 0.000 2.495 208 F HA 0.284 4.811 4.527 0.000 0.000 0.327 208 F C 0.441 176.182 175.800 -0.099 0.000 1.103 208 F CA -0.785 57.128 58.000 -0.145 0.000 0.949 208 F CB 1.389 40.182 39.000 -0.345 0.000 1.142 208 F HN 0.469 nan 8.300 nan 0.000 0.457 209 D N 0.791 121.263 120.400 0.120 0.000 2.620 209 D HA 0.105 4.746 4.640 0.000 0.000 0.260 209 D C -0.864 175.549 176.300 0.188 0.000 1.367 209 D CA -0.018 54.061 54.000 0.131 0.000 0.805 209 D CB -0.394 40.488 40.800 0.136 0.000 1.096 209 D HN 0.403 nan 8.370 nan 0.000 0.488 210 Y N -1.792 118.576 120.300 0.114 0.000 2.615 210 Y HA 0.608 5.158 4.550 0.000 0.000 0.341 210 Y C -1.277 174.669 175.900 0.077 0.000 1.089 210 Y CA -1.360 56.795 58.100 0.092 0.000 1.049 210 Y CB 0.880 39.398 38.460 0.097 0.000 1.296 210 Y HN -0.347 nan 8.280 nan 0.000 0.470 211 D N 2.436 122.894 120.400 0.097 0.000 2.339 211 D HA 0.114 4.754 4.640 0.000 0.000 0.241 211 D C 0.183 176.562 176.300 0.131 0.000 1.183 211 D CA -0.042 53.952 54.000 -0.009 0.000 0.859 211 D CB 1.730 42.502 40.800 -0.047 0.000 1.067 211 D HN 0.822 nan 8.370 nan 0.000 0.484 212 E N 0.729 120.929 120.200 -0.001 0.000 2.153 212 E HA -0.169 4.181 4.350 0.000 0.000 0.194 212 E C 1.899 178.560 176.600 0.103 0.000 0.988 212 E CA 1.276 57.746 56.400 0.117 0.000 0.811 212 E CB 0.041 29.724 29.700 -0.027 0.000 0.746 212 E HN 0.552 nan 8.360 nan 0.000 0.466 213 T N 0.240 114.821 114.554 0.044 0.000 2.778 213 T HA -0.159 4.191 4.350 0.000 0.000 0.269 213 T C 1.168 175.948 174.700 0.134 0.000 1.050 213 T CA 0.532 62.666 62.100 0.057 0.000 1.137 213 T CB -0.615 68.259 68.868 0.010 0.000 0.860 213 T HN 0.005 nan 8.240 nan 0.000 0.468 214 I N 2.039 122.706 120.570 0.162 0.000 2.752 214 I HA 0.101 4.271 4.170 0.000 0.000 0.289 214 I C 0.758 177.014 176.117 0.232 0.000 1.197 214 I CA 0.330 61.778 61.300 0.247 0.000 1.432 214 I CB 0.252 38.399 38.000 0.245 0.000 1.359 214 I HN 0.131 nan 8.210 nan 0.000 0.571 215 R N 6.980 127.656 120.500 0.294 0.000 2.443 215 R HA 0.248 4.588 4.340 0.000 0.000 0.287 215 R C -2.055 174.167 176.300 -0.131 0.000 1.425 215 R CA -1.459 54.622 56.100 -0.032 0.000 1.300 215 R CB 1.063 31.219 30.300 -0.241 0.000 1.129 215 R HN 0.362 nan 8.270 nan 0.000 0.577 216 P HA -0.199 nan 4.420 nan 0.000 0.219 216 P C 0.599 177.795 177.300 -0.172 0.000 1.146 216 P CA 1.174 64.147 63.100 -0.212 0.000 0.808 216 P CB 0.194 31.576 31.700 -0.530 0.000 0.779 217 D N -2.014 118.290 120.400 -0.160 0.000 2.352 217 D HA -0.041 4.600 4.640 0.000 0.000 0.232 217 D C -0.218 176.005 176.300 -0.128 0.000 1.055 217 D CA 0.410 54.335 54.000 -0.125 0.000 0.891 217 D CB -0.927 39.811 40.800 -0.102 0.000 0.897 217 D HN 0.053 nan 8.370 nan 0.000 0.529 218 T N 1.370 115.815 114.554 -0.182 0.000 2.752 218 T HA 0.315 4.665 4.350 0.000 0.000 0.295 218 T C 0.477 175.128 174.700 -0.081 0.000 0.923 218 T CA -0.079 61.909 62.100 -0.188 0.000 1.112 218 T CB 1.008 69.632 68.868 -0.406 0.000 0.884 218 T HN 0.338 nan 8.240 nan 0.000 0.525 219 T N 0.655 115.179 114.554 -0.049 0.000 2.888 219 T HA 0.540 4.890 4.350 0.000 0.000 0.288 219 T C 1.416 176.118 174.700 0.003 0.000 1.063 219 T CA -1.089 61.002 62.100 -0.015 0.000 1.010 219 T CB 0.951 69.809 68.868 -0.016 0.000 1.214 219 T HN 0.280 nan 8.240 nan 0.000 0.533 220 L N 0.181 121.415 121.223 0.017 0.000 2.079 220 L HA -0.093 4.248 4.340 0.000 0.000 0.210 220 L C 2.685 179.566 176.870 0.019 0.000 1.081 220 L CA 1.550 56.406 54.840 0.027 0.000 0.752 220 L CB -0.656 41.422 42.059 0.032 0.000 0.896 220 L HN 0.733 nan 8.230 nan 0.000 0.433 221 E N 0.041 120.246 120.200 0.009 0.000 2.051 221 E HA -0.186 4.165 4.350 0.000 0.000 0.192 221 E C 2.330 178.930 176.600 0.000 0.000 0.991 221 E CA 1.602 58.005 56.400 0.005 0.000 0.799 221 E CB -0.339 29.361 29.700 -0.000 0.000 0.748 221 E HN 0.498 nan 8.360 nan 0.000 0.449 222 S N 0.556 116.251 115.700 -0.009 0.000 2.402 222 S HA -0.093 4.378 4.470 0.000 0.000 0.229 222 S C 1.995 176.591 174.600 -0.006 0.000 1.021 222 S CA 0.793 58.983 58.200 -0.016 0.000 0.974 222 S CB -0.403 62.776 63.200 -0.035 0.000 0.800 222 S HN 0.155 nan 8.310 nan 0.000 0.484 223 L N 0.982 122.208 121.223 0.005 0.000 2.179 223 L HA 0.148 4.488 4.340 0.000 0.000 0.208 223 L C 3.058 179.944 176.870 0.027 0.000 1.096 223 L CA 0.855 55.709 54.840 0.023 0.000 0.779 223 L CB -0.704 41.382 42.059 0.045 0.000 0.922 223 L HN 0.455 nan 8.230 nan 0.000 0.443 224 A N 0.174 123.007 122.820 0.023 0.000 2.067 224 A HA -0.049 4.271 4.320 0.000 0.000 0.219 224 A C 2.421 180.014 177.584 0.014 0.000 1.158 224 A CA 1.408 53.458 52.037 0.022 0.000 0.661 224 A CB -0.397 18.615 19.000 0.020 0.000 0.801 224 A HN 0.371 nan 8.150 nan 0.000 0.452 225 A N -0.556 122.269 122.820 0.008 0.000 2.119 225 A HA 0.331 4.652 4.320 0.000 0.000 0.216 225 A C 1.004 178.589 177.584 0.002 0.000 1.152 225 A CA 0.020 52.059 52.037 0.003 0.000 0.708 225 A CB -0.365 18.634 19.000 -0.002 0.000 0.805 225 A HN 0.447 nan 8.150 nan 0.000 0.460 226 L N 0.427 121.653 121.223 0.005 0.000 2.439 226 L HA 0.177 4.518 4.340 0.000 0.000 0.269 226 L C 0.114 176.983 176.870 -0.001 0.000 1.179 226 L CA -0.073 54.768 54.840 0.002 0.000 0.828 226 L CB 0.576 42.641 42.059 0.010 0.000 1.106 226 L HN 0.217 nan 8.230 nan 0.000 0.467 227 K N 2.180 122.571 120.400 -0.014 0.000 2.118 227 K HA 0.434 4.754 4.320 0.000 0.000 0.254 227 K C -2.376 174.202 176.600 -0.037 0.000 0.961 227 K CA -1.830 54.445 56.287 -0.020 0.000 0.876 227 K CB 0.665 33.151 32.500 -0.024 0.000 1.077 227 K HN 0.270 nan 8.250 nan 0.000 0.440 228 P HA -0.104 nan 4.420 nan 0.000 0.265 228 P C -0.478 176.741 177.300 -0.135 0.000 1.187 228 P CA 0.313 63.385 63.100 -0.047 0.000 0.766 228 P CB 0.695 32.388 31.700 -0.011 0.000 0.820 229 A N 1.770 124.419 122.820 -0.286 0.000 2.169 229 A HA 0.155 4.476 4.320 0.000 0.000 0.210 229 A C 1.027 178.133 177.584 -0.797 0.000 1.168 229 A CA 0.677 52.346 52.037 -0.613 0.000 0.813 229 A CB -0.603 17.843 19.000 -0.923 0.000 0.861 229 A HN 0.549 nan 8.150 nan 0.000 0.481 230 F N -1.232 118.728 119.950 0.016 0.000 2.789 230 F HA 0.305 4.832 4.527 0.000 0.000 0.320 230 F C 0.665 176.461 175.800 -0.006 0.000 1.079 230 F CA -0.251 57.749 58.000 0.001 0.000 1.205 230 F CB 0.618 39.600 39.000 -0.030 0.000 1.046 230 F HN 0.174 nan 8.300 nan 0.000 0.586 231 N N 1.269 120.040 118.700 0.119 0.000 2.648 231 N HA 0.203 4.944 4.740 0.000 0.000 0.261 231 N C -2.476 173.055 175.510 0.034 0.000 1.138 231 N CA -1.536 51.557 53.050 0.073 0.000 0.804 231 N CB 1.510 40.039 38.487 0.069 0.000 1.237 231 N HN -0.234 nan 8.380 nan 0.000 0.532 232 P HA -0.192 nan 4.420 nan 0.000 0.216 232 P C -0.547 176.759 177.300 0.010 0.000 1.157 232 P CA 1.530 64.635 63.100 0.008 0.000 0.880 232 P CB 0.134 31.838 31.700 0.008 0.000 0.791 233 K N -0.833 119.576 120.400 0.014 0.000 2.357 233 K HA 0.559 4.879 4.320 0.000 0.000 0.251 233 K C 0.502 177.111 176.600 0.014 0.000 1.069 233 K CA -0.060 56.234 56.287 0.012 0.000 0.994 233 K CB 0.245 32.752 32.500 0.010 0.000 1.411 233 K HN 0.196 nan 8.250 nan 0.000 0.450 234 G N 2.247 111.056 108.800 0.015 0.000 2.253 234 G HA2 -0.224 3.736 3.960 0.000 0.000 0.209 234 G HA3 -0.224 3.736 3.960 0.000 0.000 0.209 234 G C 0.497 175.410 174.900 0.023 0.000 0.997 234 G CA -0.448 44.662 45.100 0.017 0.000 0.640 234 G HN 0.879 nan 8.290 nan 0.000 0.496 235 G N 0.096 108.913 108.800 0.028 0.000 2.559 235 G HA2 0.477 4.437 3.960 0.000 0.000 0.235 235 G HA3 0.477 4.437 3.960 0.000 0.000 0.235 235 G C 1.100 176.024 174.900 0.040 0.000 1.266 235 G CA 1.440 46.564 45.100 0.041 0.000 0.847 235 G HN 1.336 nan 8.290 nan 0.000 0.583 236 T N -2.399 112.186 114.554 0.052 0.000 2.958 236 T HA 0.197 4.547 4.350 0.000 0.000 0.256 236 T C 0.613 175.361 174.700 0.080 0.000 0.983 236 T CA -0.061 62.073 62.100 0.056 0.000 0.924 236 T CB 0.183 69.081 68.868 0.051 0.000 1.136 236 T HN 0.257 nan 8.240 nan 0.000 0.506 237 V N 3.897 123.875 119.914 0.106 0.000 2.530 237 V HA 0.578 4.698 4.120 0.000 0.000 0.282 237 V C 0.798 176.967 176.094 0.125 0.000 1.048 237 V CA -0.101 62.300 62.300 0.167 0.000 0.997 237 V CB 0.808 32.777 31.823 0.243 0.000 0.987 237 V HN 0.765 nan 8.190 nan 0.000 0.477 238 T N 1.469 116.102 114.554 0.132 0.000 2.858 238 T HA 0.678 5.028 4.350 0.000 0.000 0.285 238 T C 0.985 175.741 174.700 0.094 0.000 1.052 238 T CA -0.071 62.056 62.100 0.045 0.000 1.009 238 T CB 1.943 70.837 68.868 0.044 0.000 1.241 238 T HN 0.636 nan 8.240 nan 0.000 0.542 239 A N 0.075 122.912 122.820 0.029 0.000 2.015 239 A HA 0.246 4.566 4.320 0.000 0.000 0.219 239 A C 2.255 179.912 177.584 0.121 0.000 1.163 239 A CA 1.677 53.758 52.037 0.074 0.000 0.646 239 A CB -1.504 17.510 19.000 0.024 0.000 0.806 239 A HN 1.150 nan 8.150 nan 0.000 0.448 240 G N -0.761 108.105 108.800 0.110 0.000 2.484 240 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 240 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 240 G C 1.305 176.317 174.900 0.186 0.000 1.130 240 G CA 1.604 46.785 45.100 0.134 0.000 0.784 240 G HN 0.746 nan 8.290 nan 0.000 0.543 241 T N -2.493 112.185 114.554 0.206 0.000 3.174 241 T HA 0.500 4.850 4.350 0.000 0.000 0.269 241 T C 0.431 175.313 174.700 0.303 0.000 1.017 241 T CA -0.317 61.933 62.100 0.249 0.000 0.899 241 T CB 0.565 69.581 68.868 0.246 0.000 1.077 241 T HN -0.027 nan 8.240 nan 0.000 0.552 242 S N 2.016 117.881 115.700 0.274 0.000 2.578 242 S HA 0.666 5.136 4.470 0.000 0.000 0.301 242 S C 0.127 174.755 174.600 0.048 0.000 1.091 242 S CA -0.842 57.493 58.200 0.225 0.000 1.032 242 S CB 1.739 65.198 63.200 0.431 0.000 1.064 242 S HN 0.685 nan 8.310 nan 0.000 0.508 243 S N 1.924 117.548 115.700 -0.128 0.000 2.573 243 S HA 0.194 4.664 4.470 0.000 0.000 0.277 243 S C -0.155 174.456 174.600 0.019 0.000 1.346 243 S CA -0.544 57.626 58.200 -0.050 0.000 1.034 243 S CB 0.013 63.179 63.200 -0.057 0.000 0.879 243 S HN 0.681 nan 8.310 nan 0.000 0.528 244 Q N 0.520 120.335 119.800 0.024 0.000 2.312 244 Q HA 0.372 4.712 4.340 0.000 0.000 0.236 244 Q C -0.256 175.727 176.000 -0.028 0.000 0.965 244 Q CA -0.681 55.132 55.803 0.017 0.000 0.894 244 Q CB 0.600 29.345 28.738 0.012 0.000 1.225 244 Q HN 0.607 nan 8.270 nan 0.000 0.478 245 I N 2.827 123.371 120.570 -0.045 0.000 2.329 245 I HA 0.122 4.292 4.170 0.000 0.000 0.295 245 I C -0.080 175.954 176.117 -0.139 0.000 1.109 245 I CA 0.455 61.686 61.300 -0.114 0.000 1.297 245 I CB -0.542 37.415 38.000 -0.072 0.000 1.433 245 I HN 0.567 nan 8.210 nan 0.000 0.509 246 T N 4.464 118.901 114.554 -0.194 0.000 2.926 246 T HA 0.453 4.803 4.350 0.000 0.000 0.289 246 T C -0.530 174.015 174.700 -0.259 0.000 1.054 246 T CA -0.750 61.238 62.100 -0.187 0.000 1.015 246 T CB 2.267 71.054 68.868 -0.135 0.000 1.167 246 T HN 0.307 nan 8.240 nan 0.000 0.526 247 D N 0.566 120.814 120.400 -0.253 0.000 2.408 247 D HA 0.641 5.282 4.640 0.000 0.000 0.243 247 D C -0.084 176.088 176.300 -0.214 0.000 1.075 247 D CA -0.126 53.656 54.000 -0.363 0.000 0.832 247 D CB 1.759 42.198 40.800 -0.602 0.000 1.162 247 D HN 0.853 nan 8.370 nan 0.000 0.515 248 G N -0.257 108.410 108.800 -0.222 0.000 2.547 248 G HA2 0.662 4.623 3.960 0.000 0.000 0.291 248 G HA3 0.662 4.623 3.960 0.000 0.000 0.291 248 G C -1.847 172.979 174.900 -0.123 0.000 1.471 248 G CA -0.633 44.364 45.100 -0.173 0.000 0.798 248 G HN 0.531 nan 8.290 nan 0.000 0.504 249 A N -0.194 122.571 122.820 -0.091 0.000 2.498 249 A HA 0.973 5.293 4.320 0.000 0.000 0.298 249 A C -0.054 177.493 177.584 -0.062 0.000 1.075 249 A CA 0.102 52.113 52.037 -0.042 0.000 0.714 249 A CB 1.798 20.859 19.000 0.102 0.000 1.299 249 A HN 2.191 nan 8.150 nan 0.000 0.407 250 S N -0.650 114.971 115.700 -0.133 0.000 2.599 250 S HA 0.817 5.287 4.470 0.000 0.000 0.287 250 S C -0.694 173.840 174.600 -0.109 0.000 1.105 250 S CA -0.613 57.539 58.200 -0.079 0.000 0.899 250 S CB 1.223 64.450 63.200 0.045 0.000 1.100 250 S HN 2.122 nan 8.310 nan 0.000 0.482 251 C N 2.623 121.925 119.300 0.004 0.000 3.171 251 C HA 0.806 5.267 4.460 0.000 0.000 0.336 251 C C -1.507 173.602 174.990 0.198 0.000 1.198 251 C CA -0.407 58.695 59.018 0.139 0.000 1.319 251 C CB 0.749 28.642 27.740 0.256 0.000 1.682 251 C HN 1.066 nan 8.230 nan 0.000 0.497 252 M N 4.533 124.282 119.600 0.248 0.000 2.484 252 M HA 0.577 5.057 4.480 0.000 0.000 0.289 252 M C -1.294 175.134 176.300 0.213 0.000 1.206 252 M CA -0.407 55.042 55.300 0.248 0.000 0.892 252 M CB 2.197 34.950 32.600 0.254 0.000 1.712 252 M HN 0.560 nan 8.290 nan 0.000 0.462 253 I N 2.780 123.457 120.570 0.178 0.000 2.339 253 I HA 0.518 4.689 4.170 0.000 0.000 0.290 253 I C -0.982 175.235 176.117 0.166 0.000 0.994 253 I CA -0.820 60.577 61.300 0.161 0.000 1.191 253 I CB 1.542 39.613 38.000 0.118 0.000 1.343 253 I HN 0.298 nan 8.210 nan 0.000 0.458 254 V N 7.469 127.499 119.914 0.194 0.000 2.680 254 V HA 0.656 4.776 4.120 0.000 0.000 0.309 254 V C -0.138 176.083 176.094 0.213 0.000 1.052 254 V CA -0.612 61.799 62.300 0.185 0.000 0.908 254 V CB 1.907 33.832 31.823 0.169 0.000 1.001 254 V HN 0.829 nan 8.190 nan 0.000 0.431 255 M N 1.798 121.499 119.600 0.168 0.000 2.732 255 M HA 0.632 5.112 4.480 0.000 0.000 0.272 255 M C -0.354 176.022 176.300 0.125 0.000 1.203 255 M CA -0.589 54.813 55.300 0.171 0.000 0.841 255 M CB 2.165 34.844 32.600 0.132 0.000 1.685 255 M HN 0.595 nan 8.290 nan 0.000 0.492 256 S N 1.132 116.905 115.700 0.122 0.000 2.573 256 S HA 0.441 4.911 4.470 0.000 0.000 0.277 256 S C 1.065 175.706 174.600 0.068 0.000 1.346 256 S CA 0.054 58.306 58.200 0.087 0.000 1.034 256 S CB 1.094 64.343 63.200 0.082 0.000 0.879 256 S HN 1.049 nan 8.310 nan 0.000 0.528 257 A N 1.530 124.383 122.820 0.055 0.000 1.933 257 A HA -0.115 4.206 4.320 0.000 0.000 0.218 257 A C 2.260 179.868 177.584 0.041 0.000 1.175 257 A CA 1.845 53.910 52.037 0.046 0.000 0.628 257 A CB -1.209 17.814 19.000 0.039 0.000 0.814 257 A HN 0.920 nan 8.150 nan 0.000 0.444 258 Q N -0.048 119.776 119.800 0.039 0.000 2.030 258 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 258 Q C 2.165 178.185 176.000 0.034 0.000 0.986 258 Q CA 2.395 58.218 55.803 0.034 0.000 0.843 258 Q CB -0.328 28.429 28.738 0.032 0.000 0.904 258 Q HN 0.509 nan 8.270 nan 0.000 0.420 259 R N -0.299 120.226 120.500 0.041 0.000 2.096 259 R HA 0.035 4.376 4.340 0.000 0.000 0.235 259 R C 1.977 178.299 176.300 0.038 0.000 1.127 259 R CA 1.536 57.660 56.100 0.039 0.000 0.968 259 R CB -0.827 29.502 30.300 0.048 0.000 0.861 259 R HN 0.357 nan 8.270 nan 0.000 0.440 260 A N 0.282 123.128 122.820 0.043 0.000 1.930 260 A HA -0.143 4.177 4.320 0.000 0.000 0.217 260 A C 2.066 179.669 177.584 0.032 0.000 1.175 260 A CA 1.528 53.589 52.037 0.041 0.000 0.627 260 A CB -0.445 18.583 19.000 0.047 0.000 0.815 260 A HN 0.356 nan 8.150 nan 0.000 0.443 261 K N -0.309 120.109 120.400 0.029 0.000 2.002 261 K HA -0.181 4.139 4.320 0.000 0.000 0.209 261 K C 1.479 178.091 176.600 0.020 0.000 1.048 261 K CA 1.647 57.948 56.287 0.024 0.000 0.930 261 K CB -0.213 32.300 32.500 0.022 0.000 0.714 261 K HN 0.397 nan 8.250 nan 0.000 0.438 262 D N 1.013 121.425 120.400 0.021 0.000 2.106 262 D HA -0.198 4.442 4.640 0.000 0.000 0.191 262 D C 1.859 178.169 176.300 0.016 0.000 0.997 262 D CA 1.240 55.250 54.000 0.017 0.000 0.834 262 D CB -0.312 40.498 40.800 0.017 0.000 0.956 262 D HN 0.244 nan 8.370 nan 0.000 0.448 263 L N 0.064 121.298 121.223 0.019 0.000 2.633 263 L HA 0.040 4.380 4.340 0.000 0.000 0.235 263 L C 1.217 178.097 176.870 0.017 0.000 1.163 263 L CA 0.425 55.276 54.840 0.017 0.000 0.859 263 L CB -0.695 41.377 42.059 0.021 0.000 0.973 263 L HN 0.116 nan 8.230 nan 0.000 0.451 264 G N 1.715 110.525 108.800 0.017 0.000 2.338 264 G HA2 -0.267 3.693 3.960 0.000 0.000 0.296 264 G HA3 -0.267 3.693 3.960 0.000 0.000 0.296 264 G C 0.002 174.912 174.900 0.017 0.000 1.040 264 G CA 0.519 45.629 45.100 0.016 0.000 1.004 264 G HN 0.439 nan 8.290 nan 0.000 0.509 265 L N -2.717 118.519 121.223 0.022 0.000 2.362 265 L HA 0.921 5.262 4.340 0.000 0.000 0.275 265 L C -0.038 176.847 176.870 0.025 0.000 0.998 265 L CA -1.527 53.327 54.840 0.023 0.000 0.820 265 L CB 1.894 43.969 42.059 0.027 0.000 1.270 265 L HN 0.019 nan 8.230 nan 0.000 0.415 266 E N 3.986 124.200 120.200 0.022 0.000 2.299 266 E HA 0.319 4.669 4.350 0.000 0.000 0.272 266 E C -2.273 174.342 176.600 0.026 0.000 1.043 266 E CA -1.362 55.051 56.400 0.021 0.000 0.895 266 E CB 0.607 30.316 29.700 0.014 0.000 1.011 266 E HN 0.463 nan 8.360 nan 0.000 0.432 267 P HA -0.058 nan 4.420 nan 0.000 0.265 267 P C 0.149 177.467 177.300 0.030 0.000 1.193 267 P CA -0.204 62.919 63.100 0.038 0.000 0.765 267 P CB 0.588 32.313 31.700 0.041 0.000 0.823 268 L N 2.753 123.997 121.223 0.035 0.000 2.240 268 L HA 0.288 4.629 4.340 0.000 0.000 0.211 268 L C 0.580 177.451 176.870 0.002 0.000 1.106 268 L CA 1.538 56.387 54.840 0.015 0.000 0.793 268 L CB -0.677 41.395 42.059 0.022 0.000 0.927 268 L HN 0.544 nan 8.230 nan 0.000 0.446 269 A N -2.570 120.273 122.820 0.037 0.000 2.490 269 A HA 0.597 4.917 4.320 0.000 0.000 0.292 269 A C -1.617 176.050 177.584 0.138 0.000 1.047 269 A CA -0.246 51.836 52.037 0.075 0.000 0.632 269 A CB 0.419 19.455 19.000 0.060 0.000 1.323 269 A HN -0.174 nan 8.150 nan 0.000 0.448 270 V N 0.756 120.774 119.914 0.173 0.000 2.789 270 V HA 0.499 4.619 4.120 0.000 0.000 0.311 270 V C -0.345 175.845 176.094 0.161 0.000 1.073 270 V CA -0.435 61.953 62.300 0.147 0.000 0.921 270 V CB 1.877 33.752 31.823 0.087 0.000 1.009 270 V HN 0.737 nan 8.190 nan 0.000 0.426 271 I N 4.024 124.634 120.570 0.067 0.000 2.474 271 I HA 0.375 4.545 4.170 0.000 0.000 0.287 271 I C 1.004 177.072 176.117 -0.080 0.000 1.048 271 I CA -0.305 60.930 61.300 -0.109 0.000 1.383 271 I CB 0.986 38.886 38.000 -0.167 0.000 1.412 271 I HN 0.591 nan 8.210 nan 0.000 0.531 272 R N 2.898 123.331 120.500 -0.112 0.000 2.316 272 R HA 0.228 4.569 4.340 0.000 0.000 0.201 272 R C -0.065 176.164 176.300 -0.118 0.000 0.888 272 R CA 0.243 56.310 56.100 -0.056 0.000 1.041 272 R CB 0.273 30.593 30.300 0.034 0.000 1.115 272 R HN 0.804 nan 8.270 nan 0.000 0.559 273 S N -0.945 114.639 115.700 -0.194 0.000 2.597 273 S HA 0.641 5.111 4.470 0.000 0.000 0.274 273 S C -0.830 173.592 174.600 -0.296 0.000 1.132 273 S CA -0.946 57.130 58.200 -0.206 0.000 0.835 273 S CB 1.830 64.935 63.200 -0.158 0.000 1.092 273 S HN -0.035 nan 8.310 nan 0.000 0.457 274 M N 1.203 120.610 119.600 -0.321 0.000 2.531 274 M HA 0.904 5.384 4.480 0.000 0.000 0.286 274 M C -0.937 175.209 176.300 -0.258 0.000 1.232 274 M CA -0.537 54.475 55.300 -0.480 0.000 0.877 274 M CB 2.571 34.578 32.600 -0.988 0.000 1.726 274 M HN 1.336 nan 8.290 nan 0.000 0.463 275 A N 1.010 123.763 122.820 -0.111 0.000 2.583 275 A HA 0.744 5.064 4.320 0.000 0.000 0.298 275 A C -1.516 176.104 177.584 0.060 0.000 1.055 275 A CA -0.795 51.228 52.037 -0.022 0.000 0.714 275 A CB 1.107 20.080 19.000 -0.046 0.000 1.277 275 A HN 1.020 nan 8.150 nan 0.000 0.406 276 V N -1.509 118.430 119.914 0.041 0.000 3.046 276 V HA 1.080 5.200 4.120 0.000 0.000 0.316 276 V C 0.058 176.157 176.094 0.009 0.000 1.104 276 V CA -0.324 61.996 62.300 0.033 0.000 1.006 276 V CB 1.264 33.109 31.823 0.036 0.000 1.058 276 V HN 2.719 nan 8.190 nan 0.000 0.440 277 A N 0.576 123.398 122.820 0.004 0.000 2.586 277 A HA 0.946 5.266 4.320 0.000 0.000 0.291 277 A C -0.336 177.252 177.584 0.006 0.000 1.062 277 A CA -0.168 51.871 52.037 0.003 0.000 0.666 277 A CB 1.172 20.171 19.000 -0.001 0.000 1.281 277 A HN 2.108 nan 8.150 nan 0.000 0.421 278 G N -0.802 108.005 108.800 0.012 0.000 2.473 278 G HA2 0.855 4.815 3.960 0.000 0.000 0.321 278 G HA3 0.855 4.815 3.960 0.000 0.000 0.321 278 G C -0.422 174.498 174.900 0.033 0.000 1.200 278 G CA -0.041 45.069 45.100 0.017 0.000 0.963 278 G HN 2.123 nan 8.290 nan 0.000 0.483 279 V N -2.296 117.642 119.914 0.040 0.000 3.202 279 V HA 0.602 4.722 4.120 0.000 0.000 0.306 279 V C -1.061 175.056 176.094 0.039 0.000 1.283 279 V CA -1.371 60.965 62.300 0.060 0.000 1.065 279 V CB 1.822 33.711 31.823 0.109 0.000 1.079 279 V HN 0.576 nan 8.190 nan 0.000 0.448 280 D N 1.913 122.333 120.400 0.033 0.000 2.455 280 D HA 0.227 4.867 4.640 0.000 0.000 0.241 280 D C -1.803 174.508 176.300 0.018 0.000 1.138 280 D CA -0.957 53.054 54.000 0.019 0.000 0.877 280 D CB 1.681 42.486 40.800 0.008 0.000 1.187 280 D HN 0.405 nan 8.370 nan 0.000 0.451 281 P HA -0.214 nan 4.420 nan 0.000 0.216 281 P C 1.213 178.513 177.300 0.000 0.000 1.157 281 P CA 1.885 64.989 63.100 0.007 0.000 0.880 281 P CB 0.161 31.866 31.700 0.008 0.000 0.791 282 A N -0.090 122.727 122.820 -0.004 0.000 1.958 282 A HA -0.174 4.146 4.320 0.000 0.000 0.221 282 A C 1.680 179.252 177.584 -0.020 0.000 1.178 282 A CA 1.863 53.889 52.037 -0.017 0.000 0.642 282 A CB -1.490 17.500 19.000 -0.017 0.000 0.816 282 A HN 0.415 nan 8.150 nan 0.000 0.453 283 I N -3.294 117.274 120.570 -0.003 0.000 3.266 283 I HA 0.308 4.479 4.170 0.000 0.000 0.346 283 I C 1.126 177.277 176.117 0.057 0.000 1.458 283 I CA -0.157 61.151 61.300 0.013 0.000 0.997 283 I CB 0.229 38.225 38.000 -0.007 0.000 1.733 283 I HN 0.257 nan 8.210 nan 0.000 0.507 284 M N 0.660 120.283 119.600 0.039 0.000 2.144 284 M HA 0.033 4.514 4.480 0.000 0.000 0.260 284 M C 1.892 178.233 176.300 0.068 0.000 1.067 284 M CA 2.317 57.646 55.300 0.048 0.000 1.095 284 M CB -1.619 30.997 32.600 0.027 0.000 1.365 284 M HN 0.269 nan 8.290 nan 0.000 0.406 285 G N -1.218 107.629 108.800 0.078 0.000 2.516 285 G HA2 -0.267 3.693 3.960 0.000 0.000 0.221 285 G HA3 -0.267 3.693 3.960 0.000 0.000 0.221 285 G C 1.320 176.263 174.900 0.072 0.000 1.107 285 G CA 0.786 45.934 45.100 0.081 0.000 0.747 285 G HN 0.658 nan 8.290 nan 0.000 0.567 286 Y N 1.837 122.114 120.300 -0.040 0.000 2.529 286 Y HA 0.224 4.774 4.550 0.000 0.000 0.290 286 Y C 2.477 178.357 175.900 -0.034 0.000 1.177 286 Y CA 0.002 58.070 58.100 -0.053 0.000 1.305 286 Y CB -0.115 38.322 38.460 -0.039 0.000 1.047 286 Y HN 0.113 nan 8.280 nan 0.000 0.522 287 G N 1.279 110.089 108.800 0.017 0.000 2.503 287 G HA2 -0.280 3.680 3.960 0.000 0.000 0.221 287 G HA3 -0.280 3.680 3.960 0.000 0.000 0.221 287 G C -0.532 174.308 174.900 -0.101 0.000 1.131 287 G CA 0.931 46.017 45.100 -0.023 0.000 0.756 287 G HN 0.345 nan 8.290 nan 0.000 0.572 288 P HA -0.100 nan 4.420 nan 0.000 0.216 288 P C 2.327 179.511 177.300 -0.194 0.000 1.150 288 P CA 1.535 64.546 63.100 -0.148 0.000 0.837 288 P CB -0.180 31.434 31.700 -0.144 0.000 0.786 289 V N -1.497 118.210 119.914 -0.345 0.000 2.307 289 V HA -0.029 4.091 4.120 0.000 0.000 0.245 289 V C -0.788 175.204 176.094 -0.169 0.000 1.045 289 V CA 2.032 64.143 62.300 -0.316 0.000 1.024 289 V CB -2.297 29.200 31.823 -0.543 0.000 0.651 289 V HN 0.107 nan 8.190 nan 0.000 0.449 290 P HA -0.018 nan 4.420 nan 0.000 0.217 290 P C 1.920 179.194 177.300 -0.042 0.000 1.150 290 P CA 2.348 65.424 63.100 -0.039 0.000 0.832 290 P CB -0.311 31.393 31.700 0.007 0.000 0.787 291 A N -0.919 121.870 122.820 -0.051 0.000 1.898 291 A HA -0.138 4.182 4.320 0.000 0.000 0.216 291 A C 2.251 179.808 177.584 -0.045 0.000 1.181 291 A CA 2.210 54.224 52.037 -0.037 0.000 0.620 291 A CB -1.868 17.115 19.000 -0.028 0.000 0.819 291 A HN 0.133 nan 8.150 nan 0.000 0.442 292 T N 0.039 114.557 114.554 -0.061 0.000 2.788 292 T HA -0.158 4.193 4.350 0.000 0.000 0.268 292 T C 2.060 176.724 174.700 -0.060 0.000 1.044 292 T CA 1.706 63.770 62.100 -0.059 0.000 1.139 292 T CB -0.229 68.597 68.868 -0.070 0.000 0.867 292 T HN 0.602 nan 8.240 nan 0.000 0.454 293 Q N 0.514 120.279 119.800 -0.059 0.000 2.084 293 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 293 Q C 2.412 178.383 176.000 -0.049 0.000 0.978 293 Q CA 1.202 56.975 55.803 -0.051 0.000 0.844 293 Q CB -0.121 28.593 28.738 -0.039 0.000 0.898 293 Q HN 0.395 nan 8.270 nan 0.000 0.426 294 K N 0.232 120.605 120.400 -0.045 0.000 2.097 294 K HA -0.120 4.200 4.320 0.000 0.000 0.206 294 K C 1.963 178.526 176.600 -0.061 0.000 1.049 294 K CA 1.072 57.331 56.287 -0.046 0.000 0.933 294 K CB -0.058 32.420 32.500 -0.037 0.000 0.717 294 K HN 0.163 nan 8.250 nan 0.000 0.442 295 A N 1.044 123.824 122.820 -0.066 0.000 1.929 295 A HA -0.061 4.260 4.320 0.000 0.000 0.216 295 A C 2.042 179.569 177.584 -0.096 0.000 1.176 295 A CA 0.901 52.886 52.037 -0.086 0.000 0.628 295 A CB -0.422 18.529 19.000 -0.083 0.000 0.816 295 A HN 0.271 nan 8.150 nan 0.000 0.444 296 L N -0.693 120.478 121.223 -0.087 0.000 2.093 296 L HA -0.174 4.166 4.340 0.000 0.000 0.208 296 L C 2.618 179.428 176.870 -0.100 0.000 1.085 296 L CA 1.852 56.632 54.840 -0.101 0.000 0.755 296 L CB -0.370 41.636 42.059 -0.089 0.000 0.904 296 L HN 0.468 nan 8.230 nan 0.000 0.435 297 K N 0.452 120.804 120.400 -0.080 0.000 2.057 297 K HA -0.172 4.148 4.320 0.000 0.000 0.207 297 K C 2.251 178.806 176.600 -0.076 0.000 1.049 297 K CA 1.266 57.510 56.287 -0.071 0.000 0.931 297 K CB 0.036 32.503 32.500 -0.055 0.000 0.714 297 K HN 0.146 nan 8.250 nan 0.000 0.440 298 R N -0.362 120.090 120.500 -0.080 0.000 2.152 298 R HA -0.053 4.288 4.340 0.000 0.000 0.232 298 R C 1.985 178.229 176.300 -0.092 0.000 1.117 298 R CA 1.081 57.132 56.100 -0.082 0.000 0.981 298 R CB -0.098 30.148 30.300 -0.090 0.000 0.870 298 R HN 0.217 nan 8.270 nan 0.000 0.451 299 A N -0.035 122.718 122.820 -0.112 0.000 2.218 299 A HA 0.212 4.532 4.320 0.000 0.000 0.209 299 A C 1.374 178.872 177.584 -0.143 0.000 1.168 299 A CA 0.619 52.577 52.037 -0.131 0.000 0.804 299 A CB -0.008 18.893 19.000 -0.166 0.000 0.834 299 A HN 0.394 nan 8.150 nan 0.000 0.482 300 G N -0.900 107.828 108.800 -0.121 0.000 2.198 300 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 300 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 300 G C 0.005 174.815 174.900 -0.150 0.000 1.025 300 G CA 0.810 45.843 45.100 -0.111 0.000 0.769 300 G HN 0.492 nan 8.290 nan 0.000 0.507 301 L N -1.115 119.996 121.223 -0.186 0.000 2.256 301 L HA 0.657 4.997 4.340 0.000 0.000 0.261 301 L C -0.000 176.777 176.870 -0.154 0.000 1.022 301 L CA -1.446 53.258 54.840 -0.226 0.000 0.828 301 L CB 1.438 43.270 42.059 -0.378 0.000 1.374 301 L HN -0.004 nan 8.230 nan 0.000 0.436 302 N N 0.175 118.791 118.700 -0.139 0.000 2.335 302 N HA 0.267 5.008 4.740 0.000 0.000 0.304 302 N C 0.392 175.848 175.510 -0.090 0.000 1.135 302 N CA -0.692 52.302 53.050 -0.094 0.000 0.817 302 N CB 1.893 40.338 38.487 -0.070 0.000 1.294 302 N HN 0.593 nan 8.380 nan 0.000 0.497 303 M N 1.833 121.392 119.600 -0.067 0.000 2.260 303 M HA -0.127 4.354 4.480 0.000 0.000 0.261 303 M C 1.525 177.795 176.300 -0.051 0.000 1.066 303 M CA 1.594 56.860 55.300 -0.056 0.000 1.082 303 M CB -0.497 32.076 32.600 -0.045 0.000 1.388 303 M HN 0.744 nan 8.290 nan 0.000 0.419 304 A N -0.551 122.240 122.820 -0.048 0.000 1.969 304 A HA -0.126 4.195 4.320 0.000 0.000 0.218 304 A C 1.736 179.299 177.584 -0.034 0.000 1.169 304 A CA 1.744 53.757 52.037 -0.040 0.000 0.635 304 A CB -0.834 18.146 19.000 -0.033 0.000 0.810 304 A HN 0.590 nan 8.150 nan 0.000 0.445 305 D N -0.085 120.288 120.400 -0.046 0.000 2.310 305 D HA 0.008 4.649 4.640 0.000 0.000 0.212 305 D C 0.502 176.832 176.300 0.050 0.000 0.965 305 D CA 0.506 54.494 54.000 -0.020 0.000 0.879 305 D CB -0.097 40.621 40.800 -0.135 0.000 0.921 305 D HN 0.431 nan 8.370 nan 0.000 0.510 306 I N 2.175 122.749 120.570 0.006 0.000 2.396 306 I HA -0.028 4.142 4.170 0.000 0.000 0.289 306 I C 1.068 177.171 176.117 -0.023 0.000 1.056 306 I CA -0.272 61.060 61.300 0.054 0.000 1.365 306 I CB 1.133 39.147 38.000 0.022 0.000 1.407 306 I HN -0.275 nan 8.210 nan 0.000 0.509 307 D N 5.817 126.204 120.400 -0.023 0.000 2.183 307 D HA 0.034 4.674 4.640 0.000 0.000 0.205 307 D C -0.073 175.733 176.300 -0.823 0.000 0.962 307 D CA 1.564 55.359 54.000 -0.342 0.000 0.849 307 D CB 0.244 40.939 40.800 -0.174 0.000 0.978 307 D HN 0.235 nan 8.370 nan 0.000 0.488 308 F N -0.255 119.721 119.950 0.044 0.000 2.576 308 F HA 0.494 5.022 4.527 0.000 0.000 0.313 308 F C -0.158 175.656 175.800 0.023 0.000 1.078 308 F CA -0.938 57.071 58.000 0.014 0.000 0.921 308 F CB 2.181 41.168 39.000 -0.022 0.000 1.232 308 F HN -0.379 nan 8.300 nan 0.000 0.459 309 I N 1.911 122.583 120.570 0.169 0.000 2.608 309 I HA 0.391 4.561 4.170 0.000 0.000 0.295 309 I C -0.982 175.190 176.117 0.092 0.000 1.049 309 I CA -0.784 60.580 61.300 0.107 0.000 1.063 309 I CB 2.179 40.214 38.000 0.059 0.000 1.248 309 I HN 0.423 nan 8.210 nan 0.000 0.424 310 E N 5.539 125.779 120.200 0.068 0.000 2.182 310 E HA 0.392 4.743 4.350 0.000 0.000 0.258 310 E C -1.535 175.086 176.600 0.036 0.000 0.879 310 E CA -0.756 55.669 56.400 0.042 0.000 0.754 310 E CB 2.453 32.159 29.700 0.011 0.000 1.162 310 E HN 0.287 nan 8.360 nan 0.000 0.419 311 L N 3.981 125.229 121.223 0.042 0.000 2.325 311 L HA 0.424 4.765 4.340 0.000 0.000 0.281 311 L C -0.402 176.478 176.870 0.017 0.000 1.004 311 L CA -0.616 54.238 54.840 0.023 0.000 0.823 311 L CB 1.277 43.355 42.059 0.031 0.000 1.236 311 L HN 0.216 nan 8.230 nan 0.000 0.415 312 N N 2.949 121.629 118.700 -0.033 0.000 2.454 312 N HA 0.017 4.758 4.740 0.000 0.000 0.260 312 N C -0.606 174.861 175.510 -0.070 0.000 1.218 312 N CA 0.424 53.423 53.050 -0.085 0.000 0.904 312 N CB 0.530 38.907 38.487 -0.184 0.000 1.065 312 N HN 0.619 nan 8.380 nan 0.000 0.462 313 E N 2.748 122.922 120.200 -0.042 0.000 1.964 313 E HA 0.189 4.539 4.350 0.000 0.000 0.264 313 E C 0.337 176.876 176.600 -0.102 0.000 1.120 313 E CA -0.441 55.982 56.400 0.038 0.000 1.061 313 E CB 0.313 30.106 29.700 0.155 0.000 1.190 313 E HN 0.659 nan 8.360 nan 0.000 0.459 314 A N 2.897 125.603 122.820 -0.189 0.000 1.873 314 A HA 0.003 4.323 4.320 0.000 0.000 0.215 314 A C 0.314 177.484 177.584 -0.690 0.000 1.186 314 A CA 1.081 52.868 52.037 -0.417 0.000 0.616 314 A CB 0.130 18.966 19.000 -0.275 0.000 0.823 314 A HN 0.419 nan 8.150 nan 0.000 0.442 315 F N -4.213 115.775 119.950 0.062 0.000 2.628 315 F HA 0.563 5.091 4.527 0.000 0.000 0.309 315 F C 0.935 176.772 175.800 0.061 0.000 1.108 315 F CA -0.550 57.505 58.000 0.091 0.000 0.971 315 F CB 1.435 40.474 39.000 0.066 0.000 1.279 315 F HN 0.064 nan 8.300 nan 0.000 0.441 316 A N 1.773 124.769 122.820 0.293 0.000 1.940 316 A HA -0.003 4.317 4.320 0.000 0.000 0.219 316 A C 2.193 179.770 177.584 -0.012 0.000 1.176 316 A CA 2.095 54.204 52.037 0.119 0.000 0.631 316 A CB -1.009 18.147 19.000 0.259 0.000 0.814 316 A HN 0.953 nan 8.150 nan 0.000 0.446 317 A N -0.177 122.708 122.820 0.108 0.000 2.024 317 A HA -0.174 4.146 4.320 0.000 0.000 0.220 317 A C 2.048 179.636 177.584 0.006 0.000 1.164 317 A CA 2.042 54.105 52.037 0.044 0.000 0.643 317 A CB -0.393 18.630 19.000 0.040 0.000 0.806 317 A HN 0.773 nan 8.150 nan 0.000 0.451 318 Q N -1.603 118.229 119.800 0.053 0.000 2.396 318 Q HA 0.525 4.865 4.340 0.000 0.000 0.220 318 Q C 1.755 177.713 176.000 -0.070 0.000 0.900 318 Q CA 1.091 56.904 55.803 0.016 0.000 0.925 318 Q CB -0.611 28.193 28.738 0.111 0.000 1.065 318 Q HN 0.315 nan 8.270 nan 0.000 0.535 319 A N 1.493 124.239 122.820 -0.124 0.000 1.873 319 A HA -0.009 4.311 4.320 0.000 0.000 0.215 319 A C 2.118 179.508 177.584 -0.324 0.000 1.186 319 A CA 1.275 53.170 52.037 -0.238 0.000 0.616 319 A CB -0.814 17.974 19.000 -0.353 0.000 0.823 319 A HN 0.353 nan 8.150 nan 0.000 0.442 320 L N -0.519 120.464 121.223 -0.400 0.000 2.012 320 L HA -0.134 4.206 4.340 0.000 0.000 0.210 320 L C -0.453 176.317 176.870 -0.167 0.000 1.073 320 L CA 1.615 56.275 54.840 -0.300 0.000 0.748 320 L CB -1.432 40.477 42.059 -0.249 0.000 0.891 320 L HN 0.241 nan 8.230 nan 0.000 0.431 321 P HA -0.123 nan 4.420 nan 0.000 0.216 321 P C 1.971 179.168 177.300 -0.171 0.000 1.153 321 P CA 1.066 64.037 63.100 -0.215 0.000 0.848 321 P CB 0.083 31.515 31.700 -0.446 0.000 0.787 322 V N -0.449 119.358 119.914 -0.179 0.000 2.295 322 V HA -0.236 3.884 4.120 0.000 0.000 0.246 322 V C 2.432 178.439 176.094 -0.144 0.000 1.049 322 V CA 1.689 63.864 62.300 -0.210 0.000 1.024 322 V CB -1.235 30.464 31.823 -0.207 0.000 0.648 322 V HN 0.073 nan 8.190 nan 0.000 0.447 323 L N -0.405 120.749 121.223 -0.116 0.000 2.046 323 L HA -0.227 4.113 4.340 0.000 0.000 0.208 323 L C 2.574 179.419 176.870 -0.041 0.000 1.077 323 L CA 1.940 56.738 54.840 -0.070 0.000 0.747 323 L CB -0.588 41.434 42.059 -0.061 0.000 0.896 323 L HN 0.314 nan 8.230 nan 0.000 0.432 324 K N 0.289 120.671 120.400 -0.030 0.000 2.002 324 K HA -0.203 4.118 4.320 0.000 0.000 0.209 324 K C 1.590 178.207 176.600 0.028 0.000 1.048 324 K CA 1.964 58.259 56.287 0.013 0.000 0.930 324 K CB 0.005 32.534 32.500 0.048 0.000 0.714 324 K HN 0.163 nan 8.250 nan 0.000 0.438 325 D N 0.525 120.951 120.400 0.042 0.000 2.310 325 D HA -0.093 4.547 4.640 0.000 0.000 0.212 325 D C 1.468 177.765 176.300 -0.005 0.000 0.965 325 D CA 0.700 54.739 54.000 0.065 0.000 0.879 325 D CB 0.125 41.027 40.800 0.170 0.000 0.921 325 D HN 0.229 nan 8.370 nan 0.000 0.510 326 L N -0.106 121.089 121.223 -0.046 0.000 2.554 326 L HA 0.082 4.423 4.340 0.000 0.000 0.226 326 L C 0.268 177.120 176.870 -0.029 0.000 1.137 326 L CA 0.194 55.000 54.840 -0.055 0.000 0.863 326 L CB -0.100 41.915 42.059 -0.073 0.000 0.985 326 L HN -0.036 nan 8.230 nan 0.000 0.451 327 K N -0.334 120.058 120.400 -0.013 0.000 3.181 327 K HA -0.136 4.184 4.320 0.000 0.000 0.269 327 K C 0.208 176.802 176.600 -0.011 0.000 1.097 327 K CA 0.543 56.826 56.287 -0.006 0.000 0.783 327 K CB -1.806 30.691 32.500 -0.005 0.000 1.267 327 K HN 0.343 nan 8.250 nan 0.000 0.484 328 V N -3.812 116.096 119.914 -0.011 0.000 3.415 328 V HA 0.152 4.272 4.120 0.000 0.000 0.315 328 V C 1.382 177.478 176.094 0.004 0.000 1.516 328 V CA -0.254 62.041 62.300 -0.009 0.000 1.122 328 V CB 0.266 32.079 31.823 -0.016 0.000 0.988 328 V HN 0.329 nan 8.190 nan 0.000 0.474 329 L N 1.914 123.141 121.223 0.007 0.000 2.042 329 L HA -0.131 4.210 4.340 0.000 0.000 0.210 329 L C 2.556 179.444 176.870 0.030 0.000 1.076 329 L CA 2.763 57.614 54.840 0.018 0.000 0.749 329 L CB -0.109 41.959 42.059 0.014 0.000 0.893 329 L HN 0.693 nan 8.230 nan 0.000 0.432 330 D N -0.934 119.478 120.400 0.021 0.000 2.371 330 D HA -0.172 4.468 4.640 0.000 0.000 0.221 330 D C 1.206 177.517 176.300 0.019 0.000 0.986 330 D CA 0.592 54.605 54.000 0.022 0.000 0.899 330 D CB -0.058 40.751 40.800 0.015 0.000 0.902 330 D HN 0.325 nan 8.370 nan 0.000 0.530 331 K N -0.030 120.378 120.400 0.013 0.000 2.358 331 K HA 0.170 4.490 4.320 0.000 0.000 0.197 331 K C 1.828 178.439 176.600 0.019 0.000 1.025 331 K CA -0.340 55.949 56.287 0.003 0.000 1.104 331 K CB 0.306 32.794 32.500 -0.020 0.000 0.855 331 K HN 0.201 nan 8.250 nan 0.000 0.531 332 M N 1.695 121.322 119.600 0.045 0.000 2.226 332 M HA -0.265 4.216 4.480 0.000 0.000 0.257 332 M C 1.289 177.637 176.300 0.082 0.000 1.070 332 M CA 1.878 57.225 55.300 0.079 0.000 1.087 332 M CB -0.169 32.502 32.600 0.117 0.000 1.278 332 M HN 0.144 nan 8.290 nan 0.000 0.426 333 N N -0.113 118.631 118.700 0.073 0.000 2.573 333 N HA -0.140 4.600 4.740 0.000 0.000 0.187 333 N C 1.328 176.880 175.510 0.069 0.000 1.107 333 N CA 0.882 53.974 53.050 0.070 0.000 0.918 333 N CB -0.104 38.419 38.487 0.060 0.000 0.966 333 N HN 0.582 nan 8.380 nan 0.000 0.448 334 E N 0.852 121.083 120.200 0.052 0.000 2.307 334 E HA -0.025 4.325 4.350 0.000 0.000 0.195 334 E C 0.772 177.394 176.600 0.036 0.000 0.975 334 E CA 0.596 57.019 56.400 0.038 0.000 0.878 334 E CB 0.383 30.078 29.700 -0.009 0.000 0.845 334 E HN 0.357 nan 8.360 nan 0.000 0.488 335 K N -1.056 119.361 120.400 0.028 0.000 2.618 335 K HA 0.218 4.538 4.320 0.000 0.000 0.205 335 K C -0.503 176.171 176.600 0.123 0.000 1.445 335 K CA -0.152 56.151 56.287 0.027 0.000 1.034 335 K CB 1.158 33.496 32.500 -0.270 0.000 1.209 335 K HN -0.175 nan 8.250 nan 0.000 0.627 336 V N 2.846 122.826 119.914 0.109 0.000 2.398 336 V HA 0.192 4.312 4.120 0.000 0.000 0.286 336 V C -0.420 175.739 176.094 0.110 0.000 1.026 336 V CA -0.856 61.511 62.300 0.112 0.000 0.868 336 V CB 1.047 32.941 31.823 0.117 0.000 0.982 336 V HN 0.395 nan 8.190 nan 0.000 0.443 337 N N 3.432 122.186 118.700 0.090 0.000 2.689 337 N HA -0.207 4.534 4.740 0.000 0.000 0.263 337 N C 0.782 176.323 175.510 0.052 0.000 0.987 337 N CA 0.534 53.620 53.050 0.061 0.000 0.782 337 N CB -0.840 37.685 38.487 0.064 0.000 0.903 337 N HN 0.689 nan 8.380 nan 0.000 0.547 338 L N -0.946 120.299 121.223 0.036 0.000 2.191 338 L HA -0.161 4.179 4.340 0.000 0.000 0.212 338 L C 1.020 178.016 176.870 0.211 0.000 1.103 338 L CA 1.123 56.005 54.840 0.071 0.000 0.769 338 L CB -0.237 41.834 42.059 0.020 0.000 0.908 338 L HN 0.388 nan 8.230 nan 0.000 0.438 339 H N -0.386 118.677 119.070 -0.012 0.000 2.487 339 H HA 0.453 5.009 4.556 0.000 0.000 0.290 339 H C 0.845 176.257 175.328 0.140 0.000 1.081 339 H CA 0.025 56.055 56.048 -0.031 0.000 1.116 339 H CB -0.061 29.618 29.762 -0.139 0.000 1.560 339 H HN 0.282 nan 8.280 nan 0.000 0.548 340 G N -0.916 107.987 108.800 0.171 0.000 2.661 340 G HA2 0.180 4.141 3.960 0.000 0.000 0.685 340 G HA3 0.180 4.141 3.960 0.000 0.000 0.685 340 G C 0.086 175.019 174.900 0.055 0.000 1.298 340 G CA -0.469 44.681 45.100 0.085 0.000 0.855 340 G HN 0.671 nan 8.290 nan 0.000 0.560 341 G N -2.015 106.761 108.800 -0.039 0.000 3.086 341 G HA2 0.828 4.789 3.960 0.000 0.000 0.282 341 G HA3 0.828 4.789 3.960 0.000 0.000 0.282 341 G C 1.173 176.040 174.900 -0.055 0.000 1.343 341 G CA 1.039 46.122 45.100 -0.029 0.000 0.895 341 G HN 2.054 nan 8.290 nan 0.000 0.557 342 A N -0.723 122.072 122.820 -0.043 0.000 2.024 342 A HA 0.009 4.329 4.320 0.000 0.000 0.220 342 A C 2.234 179.781 177.584 -0.061 0.000 1.164 342 A CA 1.430 53.439 52.037 -0.045 0.000 0.643 342 A CB -0.587 18.369 19.000 -0.074 0.000 0.806 342 A HN 0.507 nan 8.150 nan 0.000 0.451 343 I N -0.997 119.522 120.570 -0.084 0.000 2.361 343 I HA -0.250 3.920 4.170 0.000 0.000 0.251 343 I C 2.658 178.617 176.117 -0.264 0.000 1.133 343 I CA 1.202 62.441 61.300 -0.103 0.000 1.413 343 I CB -0.140 37.817 38.000 -0.070 0.000 1.073 343 I HN 0.393 nan 8.210 nan 0.000 0.424 344 A N -0.107 122.488 122.820 -0.374 0.000 2.035 344 A HA 0.235 4.555 4.320 0.000 0.000 0.208 344 A C 1.987 179.490 177.584 -0.136 0.000 1.206 344 A CA 0.139 51.892 52.037 -0.473 0.000 0.773 344 A CB -0.124 18.563 19.000 -0.522 0.000 0.878 344 A HN 0.310 nan 8.150 nan 0.000 0.469 345 L N -0.623 120.542 121.223 -0.096 0.000 2.529 345 L HA 0.363 4.704 4.340 0.000 0.000 0.223 345 L C 1.143 177.983 176.870 -0.050 0.000 1.113 345 L CA 0.464 55.264 54.840 -0.066 0.000 0.861 345 L CB -0.338 41.676 42.059 -0.075 0.000 1.012 345 L HN 0.536 nan 8.230 nan 0.000 0.461 346 G N 0.222 109.001 108.800 -0.034 0.000 2.712 346 G HA2 -0.266 3.694 3.960 0.000 0.000 0.686 346 G HA3 -0.266 3.694 3.960 0.000 0.000 0.686 346 G C -0.905 174.025 174.900 0.049 0.000 1.321 346 G CA -0.576 44.517 45.100 -0.012 0.000 0.813 346 G HN 0.375 nan 8.290 nan 0.000 0.599 347 H N 1.553 120.574 119.070 -0.081 0.000 2.423 347 H HA 0.582 5.139 4.556 0.000 0.000 0.237 347 H C -2.562 172.705 175.328 -0.102 0.000 1.391 347 H CA -2.302 53.720 56.048 -0.044 0.000 1.453 347 H CB 1.098 30.866 29.762 0.010 0.000 1.484 347 H HN 0.347 nan 8.280 nan 0.000 0.505 348 P HA 0.094 nan 4.420 nan 0.000 0.273 348 P C 0.746 177.888 177.300 -0.262 0.000 1.428 348 P CA -0.007 62.889 63.100 -0.340 0.000 0.995 348 P CB -0.191 31.389 31.700 -0.200 0.000 1.286 349 F N 1.855 121.533 119.950 -0.455 0.000 2.184 349 F HA -0.385 4.143 4.527 0.000 0.000 0.292 349 F C 2.649 178.346 175.800 -0.171 0.000 1.154 349 F CA 1.328 59.094 58.000 -0.390 0.000 1.288 349 F CB -1.603 37.251 39.000 -0.245 0.000 0.915 349 F HN 0.332 nan 8.300 nan 0.000 0.540 350 G N -1.249 107.608 108.800 0.095 0.000 2.503 350 G HA2 -0.389 3.571 3.960 0.000 0.000 0.221 350 G HA3 -0.389 3.571 3.960 0.000 0.000 0.221 350 G C 1.611 176.449 174.900 -0.104 0.000 1.131 350 G CA 1.170 46.264 45.100 -0.010 0.000 0.756 350 G HN 0.639 nan 8.290 nan 0.000 0.572 351 C N 0.169 119.408 119.300 -0.101 0.000 2.485 351 C HA 0.171 4.632 4.460 0.000 0.000 0.278 351 C C 3.134 178.099 174.990 -0.042 0.000 1.356 351 C CA 1.278 60.220 59.018 -0.128 0.000 1.747 351 C CB -0.908 26.765 27.740 -0.111 0.000 2.001 351 C HN 0.335 nan 8.230 nan 0.000 0.501 352 S N 1.131 116.860 115.700 0.048 0.000 2.365 352 S HA -0.077 4.393 4.470 0.000 0.000 0.225 352 S C 2.073 176.703 174.600 0.051 0.000 1.039 352 S CA 1.865 60.135 58.200 0.115 0.000 1.033 352 S CB -1.097 62.307 63.200 0.340 0.000 0.887 352 S HN 0.865 nan 8.310 nan 0.000 0.447 353 G N 1.466 110.282 108.800 0.027 0.000 2.553 353 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 353 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 353 G C 1.549 176.435 174.900 -0.023 0.000 1.195 353 G CA 1.230 46.321 45.100 -0.015 0.000 0.779 353 G HN 0.642 nan 8.290 nan 0.000 0.577 354 A N -0.169 122.632 122.820 -0.031 0.000 2.014 354 A HA 0.137 4.458 4.320 0.000 0.000 0.218 354 A C 2.339 179.911 177.584 -0.020 0.000 1.163 354 A CA 1.502 53.533 52.037 -0.010 0.000 0.652 354 A CB -0.352 18.655 19.000 0.012 0.000 0.808 354 A HN 0.304 nan 8.150 nan 0.000 0.449 355 R N 0.617 121.143 120.500 0.044 0.000 2.088 355 R HA -0.161 4.179 4.340 0.000 0.000 0.232 355 R C 2.172 178.426 176.300 -0.077 0.000 1.136 355 R CA 2.145 58.310 56.100 0.108 0.000 0.926 355 R CB -0.674 29.688 30.300 0.103 0.000 0.837 355 R HN 0.710 nan 8.270 nan 0.000 0.429 356 I N -1.125 119.410 120.570 -0.057 0.000 2.423 356 I HA -0.167 4.003 4.170 0.000 0.000 0.254 356 I C 1.824 177.838 176.117 -0.172 0.000 1.151 356 I CA 1.611 62.864 61.300 -0.079 0.000 1.421 356 I CB -0.313 37.667 38.000 -0.032 0.000 1.079 356 I HN -0.035 nan 8.210 nan 0.000 0.431 357 S N 1.632 117.206 115.700 -0.210 0.000 2.387 357 S HA 0.009 4.479 4.470 0.000 0.000 0.226 357 S C 2.077 176.280 174.600 -0.663 0.000 1.026 357 S CA 1.217 59.240 58.200 -0.294 0.000 0.972 357 S CB -0.650 62.495 63.200 -0.092 0.000 0.814 357 S HN 0.738 nan 8.310 nan 0.000 0.477 358 G N 1.544 109.713 108.800 -1.052 0.000 2.414 358 G HA2 -0.174 3.787 3.960 0.000 0.000 0.215 358 G HA3 -0.174 3.787 3.960 0.000 0.000 0.215 358 G C 1.446 175.737 174.900 -1.015 0.000 1.188 358 G CA 1.431 45.276 45.100 -2.092 0.000 0.783 358 G HN 0.478 nan 8.290 nan 0.000 0.537 359 T N 1.249 115.479 114.554 -0.539 0.000 2.803 359 T HA -0.151 4.199 4.350 0.000 0.000 0.269 359 T C 2.229 176.809 174.700 -0.200 0.000 1.052 359 T CA 1.238 63.273 62.100 -0.108 0.000 1.136 359 T CB -0.199 68.702 68.868 0.056 0.000 0.864 359 T HN 0.156 nan 8.240 nan 0.000 0.467 360 L N 1.128 122.184 121.223 -0.278 0.000 2.017 360 L HA 0.020 4.361 4.340 0.000 0.000 0.208 360 L C 2.147 178.843 176.870 -0.289 0.000 1.073 360 L CA 1.617 56.311 54.840 -0.244 0.000 0.745 360 L CB -0.754 41.182 42.059 -0.204 0.000 0.894 360 L HN 0.235 nan 8.230 nan 0.000 0.432 361 L N -0.212 120.775 121.223 -0.394 0.000 2.012 361 L HA -0.246 4.094 4.340 0.000 0.000 0.210 361 L C 2.386 179.129 176.870 -0.212 0.000 1.073 361 L CA 1.585 56.226 54.840 -0.332 0.000 0.748 361 L CB -1.033 40.791 42.059 -0.391 0.000 0.891 361 L HN 0.432 nan 8.230 nan 0.000 0.431 362 N N -0.202 118.399 118.700 -0.165 0.000 2.244 362 N HA -0.114 4.626 4.740 0.000 0.000 0.183 362 N C 1.891 177.297 175.510 -0.174 0.000 1.016 362 N CA 1.032 54.031 53.050 -0.085 0.000 0.866 362 N CB -0.059 38.458 38.487 0.049 0.000 0.980 362 N HN 0.146 nan 8.380 nan 0.000 0.430 363 V N 1.819 121.549 119.914 -0.307 0.000 2.358 363 V HA -0.175 3.945 4.120 0.000 0.000 0.246 363 V C 2.380 178.107 176.094 -0.612 0.000 1.047 363 V CA 1.297 63.283 62.300 -0.524 0.000 1.035 363 V CB -0.333 31.127 31.823 -0.606 0.000 0.658 363 V HN 0.266 nan 8.190 nan 0.000 0.452 364 M N -0.527 118.799 119.600 -0.457 0.000 2.117 364 M HA -0.209 4.271 4.480 0.000 0.000 0.262 364 M C 2.336 178.494 176.300 -0.236 0.000 1.065 364 M CA 1.893 56.980 55.300 -0.356 0.000 1.114 364 M CB -0.500 32.027 32.600 -0.122 0.000 1.361 364 M HN 0.219 nan 8.290 nan 0.000 0.408 365 K N 0.551 120.844 120.400 -0.178 0.000 2.057 365 K HA -0.183 4.137 4.320 0.000 0.000 0.206 365 K C 1.898 178.433 176.600 -0.110 0.000 1.050 365 K CA 1.460 57.681 56.287 -0.109 0.000 0.935 365 K CB 0.031 32.487 32.500 -0.074 0.000 0.715 365 K HN 0.397 nan 8.250 nan 0.000 0.439 366 Q N -0.144 119.572 119.800 -0.140 0.000 2.167 366 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 366 Q C 0.738 176.663 176.000 -0.125 0.000 0.970 366 Q CA 0.988 56.724 55.803 -0.110 0.000 0.855 366 Q CB 0.149 28.836 28.738 -0.086 0.000 0.911 366 Q HN 0.329 nan 8.270 nan 0.000 0.438 367 N N -0.779 117.788 118.700 -0.221 0.000 2.234 367 N HA 0.113 4.853 4.740 0.000 0.000 0.227 367 N C 0.167 175.673 175.510 -0.006 0.000 1.151 367 N CA 0.688 53.649 53.050 -0.148 0.000 0.865 367 N CB 1.498 39.795 38.487 -0.316 0.000 1.066 367 N HN 0.272 nan 8.380 nan 0.000 0.515 368 G N 0.786 109.570 108.800 -0.027 0.000 2.249 368 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 368 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 368 G C 0.510 175.474 174.900 0.107 0.000 1.036 368 G CA 0.253 45.371 45.100 0.030 0.000 0.824 368 G HN 0.524 nan 8.290 nan 0.000 0.504 369 G N -1.716 107.181 108.800 0.162 0.000 2.503 369 G HA2 0.533 4.493 3.960 0.000 0.000 0.257 369 G HA3 0.533 4.493 3.960 0.000 0.000 0.257 369 G C 0.828 175.778 174.900 0.084 0.000 1.214 369 G CA 0.720 46.008 45.100 0.314 0.000 0.839 369 G HN 0.371 nan 8.290 nan 0.000 0.559 370 T N 0.250 114.808 114.554 0.007 0.000 3.046 370 T HA 0.225 4.576 4.350 0.000 0.000 0.242 370 T C -0.026 174.413 174.700 -0.434 0.000 1.018 370 T CA 0.591 62.534 62.100 -0.261 0.000 1.131 370 T CB 0.049 68.693 68.868 -0.374 0.000 0.904 370 T HN 0.306 nan 8.240 nan 0.000 0.459 371 F N 0.793 120.801 119.950 0.096 0.000 2.520 371 F HA 0.660 5.187 4.527 0.000 0.000 0.322 371 F C 0.579 176.456 175.800 0.129 0.000 1.103 371 F CA -1.027 57.029 58.000 0.094 0.000 0.926 371 F CB 2.108 41.136 39.000 0.046 0.000 1.154 371 F HN 0.064 nan 8.300 nan 0.000 0.453 372 G N 2.239 111.258 108.800 0.367 0.000 2.563 372 G HA2 0.661 4.622 3.960 0.000 0.000 0.302 372 G HA3 0.661 4.622 3.960 0.000 0.000 0.302 372 G C -2.456 172.621 174.900 0.296 0.000 1.301 372 G CA -0.749 44.533 45.100 0.303 0.000 0.965 372 G HN 0.559 nan 8.290 nan 0.000 0.480 373 L N 1.688 123.041 121.223 0.218 0.000 2.406 373 L HA 0.765 5.106 4.340 0.000 0.000 0.272 373 L C -0.042 176.921 176.870 0.156 0.000 0.980 373 L CA -0.583 54.356 54.840 0.165 0.000 0.831 373 L CB 2.123 44.230 42.059 0.079 0.000 1.253 373 L HN 0.621 nan 8.230 nan 0.000 0.406 374 S N 2.593 118.407 115.700 0.190 0.000 2.473 374 S HA 0.899 5.369 4.470 0.000 0.000 0.307 374 S C -0.342 174.309 174.600 0.085 0.000 1.094 374 S CA -0.443 57.840 58.200 0.138 0.000 1.070 374 S CB 1.749 65.065 63.200 0.194 0.000 1.019 374 S HN 0.869 nan 8.310 nan 0.000 0.480 375 T N 3.082 117.658 114.554 0.037 0.000 2.840 375 T HA 0.688 5.039 4.350 0.000 0.000 0.317 375 T C -1.325 173.364 174.700 -0.019 0.000 1.401 375 T CA -0.772 61.332 62.100 0.007 0.000 1.028 375 T CB 1.406 70.267 68.868 -0.011 0.000 1.317 375 T HN 1.106 nan 8.240 nan 0.000 0.495 376 M N 1.933 121.513 119.600 -0.033 0.000 2.682 376 M HA 0.655 5.135 4.480 0.000 0.000 0.272 376 M C -0.814 175.455 176.300 -0.050 0.000 1.232 376 M CA -1.062 54.206 55.300 -0.052 0.000 0.849 376 M CB 1.028 33.592 32.600 -0.059 0.000 1.695 376 M HN 0.795 nan 8.290 nan 0.000 0.481 377 C N 0.931 120.199 119.300 -0.054 0.000 2.398 377 C HA 0.884 5.344 4.460 0.000 0.000 0.364 377 C C -0.049 174.927 174.990 -0.023 0.000 1.219 377 C CA -0.633 58.367 59.018 -0.031 0.000 2.312 377 C CB 0.087 27.821 27.740 -0.010 0.000 2.428 377 C HN 0.807 nan 8.230 nan 0.000 0.564 378 I N 2.056 122.617 120.570 -0.015 0.000 2.498 378 I HA 0.479 4.649 4.170 0.000 0.000 0.290 378 I C 1.068 177.170 176.117 -0.026 0.000 1.032 378 I CA -0.256 61.029 61.300 -0.025 0.000 1.073 378 I CB 1.571 39.552 38.000 -0.031 0.000 1.251 378 I HN 1.060 nan 8.210 nan 0.000 0.426 379 G N 5.935 114.703 108.800 -0.054 0.000 2.464 379 G HA2 0.198 4.159 3.960 0.000 0.000 0.231 379 G HA3 0.198 4.159 3.960 0.000 0.000 0.231 379 G C 0.637 175.513 174.900 -0.040 0.000 1.267 379 G CA -0.161 44.907 45.100 -0.053 0.000 0.863 379 G HN 0.723 nan 8.290 nan 0.000 0.559 380 L N 0.293 121.502 121.223 -0.024 0.000 4.089 380 L HA -0.186 4.154 4.340 0.000 0.000 0.408 380 L C 1.420 178.286 176.870 -0.006 0.000 1.184 380 L CA 1.648 56.479 54.840 -0.015 0.000 0.947 380 L CB -1.878 40.168 42.059 -0.021 0.000 2.066 380 L HN 2.345 nan 8.230 nan 0.000 0.851 381 G N 0.304 109.105 108.800 0.001 0.000 2.401 381 G HA2 -0.221 3.740 3.960 0.000 0.000 0.283 381 G HA3 -0.221 3.740 3.960 0.000 0.000 0.283 381 G C 0.047 174.954 174.900 0.011 0.000 1.117 381 G CA 0.544 45.652 45.100 0.013 0.000 1.051 381 G HN 0.567 nan 8.290 nan 0.000 0.510 382 Q N -1.440 118.364 119.800 0.006 0.000 2.565 382 Q HA 0.763 5.103 4.340 0.000 0.000 0.294 382 Q C -0.014 175.983 176.000 -0.005 0.000 1.005 382 Q CA -0.621 55.182 55.803 0.000 0.000 0.771 382 Q CB 2.452 31.184 28.738 -0.010 0.000 1.486 382 Q HN 0.989 nan 8.270 nan 0.000 0.422 383 G N 0.366 109.160 108.800 -0.010 0.000 2.696 383 G HA2 0.746 4.706 3.960 0.000 0.000 0.295 383 G HA3 0.746 4.706 3.960 0.000 0.000 0.295 383 G C -1.876 173.015 174.900 -0.015 0.000 1.398 383 G CA -0.392 44.695 45.100 -0.022 0.000 0.920 383 G HN 0.516 nan 8.290 nan 0.000 0.492 384 I N 0.209 120.768 120.570 -0.017 0.000 2.769 384 I HA 0.833 5.003 4.170 0.000 0.000 0.298 384 I C -0.731 175.398 176.117 0.020 0.000 1.128 384 I CA -1.009 60.294 61.300 0.005 0.000 1.031 384 I CB 2.234 40.212 38.000 -0.037 0.000 1.235 384 I HN 0.921 nan 8.210 nan 0.000 0.423 385 A N 3.674 126.539 122.820 0.075 0.000 2.594 385 A HA 0.864 5.184 4.320 0.000 0.000 0.295 385 A C -1.275 176.362 177.584 0.089 0.000 1.071 385 A CA -0.446 51.626 52.037 0.058 0.000 0.685 385 A CB 2.047 21.049 19.000 0.004 0.000 1.285 385 A HN 0.576 nan 8.150 nan 0.000 0.405 386 T N 0.572 115.147 114.554 0.034 0.000 2.933 386 T HA 0.575 4.925 4.350 0.000 0.000 0.305 386 T C -1.161 173.412 174.700 -0.212 0.000 1.092 386 T CA -0.444 61.579 62.100 -0.129 0.000 1.008 386 T CB 1.631 70.413 68.868 -0.143 0.000 1.102 386 T HN 0.730 nan 8.240 nan 0.000 0.469 387 V N 3.524 123.242 119.914 -0.327 0.000 2.384 387 V HA 0.600 4.720 4.120 0.000 0.000 0.287 387 V C -1.023 174.913 176.094 -0.264 0.000 1.020 387 V CA -0.709 61.492 62.300 -0.165 0.000 0.850 387 V CB 0.722 32.487 31.823 -0.096 0.000 0.987 387 V HN 0.779 nan 8.190 nan 0.000 0.436 388 F N 2.611 122.623 119.950 0.104 0.000 2.507 388 F HA 0.667 5.194 4.527 0.000 0.000 0.327 388 F C 0.264 176.162 175.800 0.162 0.000 1.068 388 F CA -0.664 57.396 58.000 0.100 0.000 0.965 388 F CB 1.805 40.834 39.000 0.049 0.000 1.192 388 F HN 0.504 nan 8.300 nan 0.000 0.476 389 E N 1.985 122.361 120.200 0.293 0.000 2.256 389 E HA 0.400 4.751 4.350 0.000 0.000 0.268 389 E C -1.217 175.383 176.600 0.001 0.000 0.877 389 E CA -0.946 55.499 56.400 0.075 0.000 0.757 389 E CB 1.216 30.962 29.700 0.077 0.000 1.183 389 E HN 0.454 nan 8.360 nan 0.000 0.418 390 R N 3.227 123.665 120.500 -0.104 0.000 2.198 390 R HA 0.423 4.763 4.340 0.000 0.000 0.339 390 R C -0.802 175.433 176.300 -0.109 0.000 1.020 390 R CA -0.364 55.693 56.100 -0.072 0.000 0.864 390 R CB 1.189 31.448 30.300 -0.068 0.000 1.105 390 R HN 0.458 nan 8.270 nan 0.000 0.463 391 V N 0.000 119.878 119.914 -0.060 0.000 2.409 391 V HA 0.000 4.120 4.120 0.000 0.000 0.244 391 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 391 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 391 V HN 0.000 nan 8.190 nan 0.000 0.556