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_D DATA FIRST_RESID 2 DATA SEQUENCE SLNPRDVVIV DFGRTPMGRS KGGMHRNTRA EDMSAHLISK VLERNSKVDP DATA SEQUENCE GEVEDVIWGC VNQTLEQGWN IARMASLMTQ IPHTSAAQTV SRLCGSSMSA DATA SEQUENCE LHTAAQAIMT GNGDVFVVGG VEHMGHVSMM HGVDPNPHMS LYAAKASGMM DATA SEQUENCE GLTAEMLGKM HGISREQQDA FAVRSHQLAH KATVEGKFKD EIIPMQGYDE DATA SEQUENCE NGFLKIFDYD ETIRPDTTLE SLAALKPAFN PKGGTVTAGT SSQITDGASC DATA SEQUENCE MIVMSAQRAK DLGLEPLAVI RSMAVAGVDP AIMGYGPVPA TQKALKRAGL DATA SEQUENCE NMADIDFIEL NEAFAAQALP VLKDLKVLDK MNEKVNLHGG AIALGHPFGC DATA SEQUENCE SGARISGTLL NVMKQNGGTF GLSTMCIGLG QGIATVFERV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.020 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 0.015 0.000 0.593 3 L N 2.565 123.800 121.223 0.020 0.000 2.282 3 L HA 0.501 4.841 4.340 0.000 0.000 0.288 3 L C 0.077 176.960 176.870 0.021 0.000 1.033 3 L CA -0.537 54.317 54.840 0.023 0.000 0.807 3 L CB 1.149 43.223 42.059 0.025 0.000 1.209 3 L HN 0.604 nan 8.230 nan 0.000 0.423 4 N N 4.185 122.897 118.700 0.019 0.000 2.482 4 N HA 0.081 4.821 4.740 0.000 0.000 0.260 4 N C -1.710 173.812 175.510 0.020 0.000 1.236 4 N CA -1.256 51.804 53.050 0.017 0.000 0.938 4 N CB 0.947 39.443 38.487 0.013 0.000 1.128 4 N HN 0.373 nan 8.380 nan 0.000 0.448 5 P HA -0.171 nan 4.420 nan 0.000 0.216 5 P C 0.636 177.953 177.300 0.029 0.000 1.154 5 P CA 1.302 64.417 63.100 0.024 0.000 0.865 5 P CB 0.275 31.988 31.700 0.022 0.000 0.789 6 R N -0.647 119.867 120.500 0.024 0.000 2.335 6 R HA 0.123 4.463 4.340 0.000 0.000 0.223 6 R C 0.048 176.360 176.300 0.020 0.000 0.940 6 R CA 0.189 56.304 56.100 0.025 0.000 1.086 6 R CB -0.875 29.436 30.300 0.019 0.000 1.073 6 R HN 0.324 nan 8.270 nan 0.000 0.504 7 D N 0.560 120.973 120.400 0.021 0.000 2.368 7 D HA 0.040 4.680 4.640 0.000 0.000 0.240 7 D C -0.117 176.199 176.300 0.026 0.000 1.169 7 D CA 0.124 54.135 54.000 0.018 0.000 0.906 7 D CB 1.712 42.526 40.800 0.023 0.000 1.187 7 D HN -0.252 nan 8.370 nan 0.000 0.435 8 V N 2.351 122.278 119.914 0.021 0.000 2.383 8 V HA 0.218 4.338 4.120 0.000 0.000 0.275 8 V C 0.410 176.542 176.094 0.065 0.000 1.036 8 V CA -0.592 61.728 62.300 0.034 0.000 0.889 8 V CB 1.557 33.383 31.823 0.006 0.000 0.985 8 V HN 0.192 nan 8.190 nan 0.000 0.459 9 V N 6.405 126.367 119.914 0.080 0.000 2.513 9 V HA 0.486 4.606 4.120 0.000 0.000 0.299 9 V C -0.311 175.850 176.094 0.112 0.000 1.035 9 V CA -0.602 61.754 62.300 0.093 0.000 0.889 9 V CB 2.010 33.878 31.823 0.075 0.000 0.988 9 V HN 0.676 nan 8.190 nan 0.000 0.440 10 I N 4.749 125.392 120.570 0.122 0.000 2.297 10 I HA 0.224 4.394 4.170 0.000 0.000 0.291 10 I C 0.935 177.109 176.117 0.095 0.000 1.033 10 I CA 0.449 61.822 61.300 0.122 0.000 1.253 10 I CB 1.465 39.535 38.000 0.117 0.000 1.396 10 I HN 0.365 nan 8.210 nan 0.000 0.476 11 V N 3.960 123.933 119.914 0.099 0.000 2.548 11 V HA -0.031 4.090 4.120 0.000 0.000 0.249 11 V C 0.515 176.658 176.094 0.081 0.000 1.055 11 V CA 1.472 63.821 62.300 0.082 0.000 1.065 11 V CB -0.523 31.348 31.823 0.080 0.000 0.681 11 V HN 0.882 nan 8.190 nan 0.000 0.462 12 D N -2.947 117.516 120.400 0.106 0.000 2.742 12 D HA 0.303 4.943 4.640 0.000 0.000 0.262 12 D C -1.856 174.561 176.300 0.196 0.000 1.240 12 D CA -0.537 53.534 54.000 0.118 0.000 0.752 12 D CB 1.756 42.603 40.800 0.078 0.000 1.290 12 D HN -0.106 nan 8.370 nan 0.000 0.420 13 F N 0.880 120.837 119.950 0.012 0.000 2.569 13 F HA 0.788 5.315 4.527 0.000 0.000 0.312 13 F C -0.663 175.146 175.800 0.016 0.000 1.109 13 F CA -0.082 57.923 58.000 0.008 0.000 0.919 13 F CB 2.221 41.208 39.000 -0.022 0.000 1.211 13 F HN 0.378 nan 8.300 nan 0.000 0.446 14 G N 4.996 113.257 108.800 -0.898 0.000 2.719 14 G HA2 0.662 4.623 3.960 0.000 0.000 0.298 14 G HA3 0.662 4.623 3.960 0.000 0.000 0.298 14 G C -2.157 172.234 174.900 -0.848 0.000 1.411 14 G CA -1.114 43.544 45.100 -0.737 0.000 0.991 14 G HN 0.950 nan 8.290 nan 0.000 0.509 15 R N -0.738 119.411 120.500 -0.584 0.000 2.774 15 R HA 0.800 5.140 4.340 0.000 0.000 0.272 15 R C -0.225 175.979 176.300 -0.159 0.000 1.000 15 R CA -0.774 55.124 56.100 -0.338 0.000 0.906 15 R CB 1.265 31.398 30.300 -0.278 0.000 1.227 15 R HN 0.652 nan 8.270 nan 0.000 0.468 16 T N -0.995 113.508 114.554 -0.086 0.000 2.849 16 T HA 0.448 4.798 4.350 0.000 0.000 0.284 16 T C -2.316 172.369 174.700 -0.024 0.000 1.004 16 T CA -1.893 60.192 62.100 -0.025 0.000 1.021 16 T CB 1.167 70.009 68.868 -0.042 0.000 1.013 16 T HN 0.372 nan 8.240 nan 0.000 0.527 17 P HA 0.221 nan 4.420 nan 0.000 0.275 17 P C -0.275 177.019 177.300 -0.009 0.000 1.227 17 P CA -0.468 62.600 63.100 -0.054 0.000 0.781 17 P CB 0.345 31.979 31.700 -0.109 0.000 0.906 18 M N 2.429 121.979 119.600 -0.084 0.000 2.162 18 M HA 0.345 4.825 4.480 0.000 0.000 0.356 18 M C 0.842 177.062 176.300 -0.132 0.000 1.303 18 M CA 0.155 55.416 55.300 -0.065 0.000 1.116 18 M CB 0.131 32.680 32.600 -0.085 0.000 1.632 18 M HN 0.374 nan 8.290 nan 0.000 0.469 19 G N 3.145 111.876 108.800 -0.114 0.000 2.432 19 G HA2 0.617 4.577 3.960 0.000 0.000 0.331 19 G HA3 0.617 4.577 3.960 0.000 0.000 0.331 19 G C -0.526 174.266 174.900 -0.180 0.000 1.170 19 G CA -0.866 44.070 45.100 -0.274 0.000 0.943 19 G HN 0.638 nan 8.290 nan 0.000 0.483 20 R N 1.247 121.643 120.500 -0.174 0.000 2.370 20 R HA 0.159 4.499 4.340 0.000 0.000 0.309 20 R C 1.154 177.368 176.300 -0.143 0.000 1.059 20 R CA -0.169 55.858 56.100 -0.120 0.000 0.981 20 R CB 0.947 31.201 30.300 -0.077 0.000 0.972 20 R HN 0.510 nan 8.270 nan 0.000 0.437 21 S N 2.280 117.893 115.700 -0.145 0.000 2.399 21 S HA -0.127 4.344 4.470 0.000 0.000 0.231 21 S C 0.889 175.434 174.600 -0.092 0.000 1.022 21 S CA 1.119 59.221 58.200 -0.163 0.000 0.983 21 S CB 0.045 63.150 63.200 -0.159 0.000 0.803 21 S HN 0.445 nan 8.310 nan 0.000 0.480 22 K N 1.149 121.511 120.400 -0.063 0.000 2.111 22 K HA 0.316 4.636 4.320 0.000 0.000 0.249 22 K C 0.665 177.247 176.600 -0.031 0.000 1.157 22 K CA 0.332 56.599 56.287 -0.033 0.000 1.048 22 K CB -0.573 31.915 32.500 -0.020 0.000 1.498 22 K HN 0.291 nan 8.250 nan 0.000 0.344 23 G N 2.321 111.105 108.800 -0.027 0.000 2.148 23 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 23 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 23 G C 0.435 175.312 174.900 -0.038 0.000 0.981 23 G CA -0.067 45.021 45.100 -0.019 0.000 0.670 23 G HN 0.796 nan 8.290 nan 0.000 0.528 24 G N -0.326 108.425 108.800 -0.081 0.000 2.525 24 G HA2 0.522 4.482 3.960 0.000 0.000 0.276 24 G HA3 0.522 4.482 3.960 0.000 0.000 0.276 24 G C 1.496 176.272 174.900 -0.206 0.000 1.388 24 G CA 0.395 45.406 45.100 -0.148 0.000 1.050 24 G HN 1.002 nan 8.290 nan 0.000 0.520 25 M N -1.284 118.045 119.600 -0.452 0.000 2.159 25 M HA -0.043 4.437 4.480 0.000 0.000 0.263 25 M C 1.478 177.490 176.300 -0.480 0.000 1.063 25 M CA 1.576 56.439 55.300 -0.728 0.000 1.110 25 M CB -0.427 31.198 32.600 -1.625 0.000 1.374 25 M HN 0.405 nan 8.290 nan 0.000 0.411 26 H N 1.043 119.975 119.070 -0.230 0.000 2.539 26 H HA 0.168 4.724 4.556 0.000 0.000 0.269 26 H C 1.986 177.364 175.328 0.084 0.000 0.980 26 H CA 0.785 56.783 56.048 -0.084 0.000 1.152 26 H CB -0.523 29.131 29.762 -0.180 0.000 1.407 26 H HN 0.602 nan 8.280 nan 0.000 0.564 27 R N 1.273 121.839 120.500 0.111 0.000 2.185 27 R HA -0.133 4.207 4.340 0.000 0.000 0.247 27 R C 0.114 176.554 176.300 0.233 0.000 1.159 27 R CA 1.486 57.660 56.100 0.123 0.000 0.988 27 R CB 0.001 30.335 30.300 0.057 0.000 0.871 27 R HN 0.090 nan 8.270 nan 0.000 0.458 28 N N 0.230 119.068 118.700 0.229 0.000 2.234 28 N HA 0.078 4.818 4.740 0.000 0.000 0.227 28 N C -0.899 174.755 175.510 0.240 0.000 1.151 28 N CA 0.182 53.335 53.050 0.172 0.000 0.865 28 N CB 1.534 39.974 38.487 -0.079 0.000 1.066 28 N HN 0.108 nan 8.380 nan 0.000 0.515 29 T N 0.788 115.533 114.554 0.319 0.000 2.792 29 T HA 0.370 4.720 4.350 0.000 0.000 0.280 29 T C 0.540 175.364 174.700 0.208 0.000 0.990 29 T CA -0.600 61.644 62.100 0.240 0.000 0.960 29 T CB 1.988 70.990 68.868 0.223 0.000 0.939 29 T HN -0.062 nan 8.240 nan 0.000 0.439 30 R N 1.212 121.766 120.500 0.089 0.000 2.679 30 R HA 0.411 4.751 4.340 0.000 0.000 0.269 30 R C 1.564 177.903 176.300 0.064 0.000 1.076 30 R CA -0.249 55.862 56.100 0.018 0.000 1.160 30 R CB 0.347 30.625 30.300 -0.036 0.000 1.054 30 R HN 0.782 nan 8.270 nan 0.000 0.507 31 A N 2.455 125.314 122.820 0.064 0.000 1.933 31 A HA -0.201 4.119 4.320 0.000 0.000 0.218 31 A C 1.730 179.367 177.584 0.087 0.000 1.175 31 A CA 1.577 53.686 52.037 0.120 0.000 0.628 31 A CB -0.286 18.795 19.000 0.135 0.000 0.814 31 A HN 0.827 nan 8.150 nan 0.000 0.444 32 E N 0.595 120.817 120.200 0.038 0.000 2.047 32 E HA -0.142 4.208 4.350 0.000 0.000 0.191 32 E C 1.517 178.113 176.600 -0.008 0.000 0.987 32 E CA 1.357 57.756 56.400 -0.002 0.000 0.799 32 E CB -0.216 29.473 29.700 -0.019 0.000 0.752 32 E HN 0.570 nan 8.360 nan 0.000 0.449 33 D N 0.383 120.790 120.400 0.012 0.000 2.144 33 D HA -0.165 4.475 4.640 0.000 0.000 0.199 33 D C 1.946 178.278 176.300 0.053 0.000 0.984 33 D CA 0.909 54.924 54.000 0.026 0.000 0.834 33 D CB -0.245 40.571 40.800 0.027 0.000 0.955 33 D HN 0.178 nan 8.370 nan 0.000 0.465 34 M N 0.768 120.400 119.600 0.054 0.000 2.117 34 M HA -0.170 4.310 4.480 0.000 0.000 0.262 34 M C 1.982 178.342 176.300 0.100 0.000 1.065 34 M CA 1.302 56.633 55.300 0.052 0.000 1.114 34 M CB 0.161 32.761 32.600 -0.001 0.000 1.361 34 M HN -0.176 nan 8.290 nan 0.000 0.408 35 S N 0.722 116.477 115.700 0.092 0.000 2.368 35 S HA -0.015 4.455 4.470 0.000 0.000 0.224 35 S C 2.034 176.586 174.600 -0.081 0.000 1.029 35 S CA 1.140 59.385 58.200 0.075 0.000 0.988 35 S CB -0.492 62.663 63.200 -0.076 0.000 0.838 35 S HN 0.680 nan 8.310 nan 0.000 0.462 36 A N 1.534 124.304 122.820 -0.084 0.000 1.858 36 A HA -0.182 4.138 4.320 0.000 0.000 0.216 36 A C 1.881 179.457 177.584 -0.014 0.000 1.190 36 A CA 2.158 54.145 52.037 -0.084 0.000 0.617 36 A CB -1.213 17.758 19.000 -0.049 0.000 0.827 36 A HN 0.622 nan 8.150 nan 0.000 0.443 37 H N -0.499 118.552 119.070 -0.031 0.000 2.319 37 H HA -0.164 4.392 4.556 0.000 0.000 0.297 37 H C 1.793 177.118 175.328 -0.005 0.000 1.097 37 H CA 2.066 58.107 56.048 -0.012 0.000 1.285 37 H CB -0.301 29.461 29.762 -0.000 0.000 1.368 37 H HN 0.323 nan 8.280 nan 0.000 0.495 38 L N 0.232 121.447 121.223 -0.014 0.000 1.994 38 L HA -0.100 4.241 4.340 0.000 0.000 0.208 38 L C 2.340 179.173 176.870 -0.061 0.000 1.071 38 L CA 1.745 56.559 54.840 -0.042 0.000 0.745 38 L CB -0.827 41.293 42.059 0.102 0.000 0.892 38 L HN 0.481 nan 8.230 nan 0.000 0.431 39 I N -1.094 119.461 120.570 -0.025 0.000 2.163 39 I HA -0.351 3.819 4.170 0.000 0.000 0.243 39 I C 2.710 178.786 176.117 -0.068 0.000 1.085 39 I CA 1.632 62.913 61.300 -0.032 0.000 1.347 39 I CB -0.548 37.380 38.000 -0.120 0.000 1.044 39 I HN 0.394 nan 8.210 nan 0.000 0.408 40 S N 0.568 116.205 115.700 -0.106 0.000 2.353 40 S HA -0.214 4.256 4.470 0.000 0.000 0.222 40 S C 2.167 176.690 174.600 -0.129 0.000 1.035 40 S CA 1.469 59.605 58.200 -0.107 0.000 1.025 40 S CB -0.075 63.061 63.200 -0.106 0.000 0.902 40 S HN 0.220 nan 8.310 nan 0.000 0.440 41 K N 0.847 121.115 120.400 -0.220 0.000 2.057 41 K HA 0.001 4.322 4.320 0.000 0.000 0.207 41 K C 2.184 178.722 176.600 -0.103 0.000 1.049 41 K CA 1.172 57.345 56.287 -0.190 0.000 0.931 41 K CB -1.207 31.119 32.500 -0.289 0.000 0.714 41 K HN 0.373 nan 8.250 nan 0.000 0.440 42 V N 1.890 121.752 119.914 -0.085 0.000 2.343 42 V HA -0.211 3.909 4.120 0.000 0.000 0.247 42 V C 2.451 178.534 176.094 -0.020 0.000 1.051 42 V CA 1.427 63.701 62.300 -0.043 0.000 1.036 42 V CB -0.434 31.378 31.823 -0.018 0.000 0.654 42 V HN 0.204 nan 8.190 nan 0.000 0.451 43 L N -0.524 120.687 121.223 -0.021 0.000 2.141 43 L HA -0.162 4.179 4.340 0.000 0.000 0.209 43 L C 2.555 179.416 176.870 -0.016 0.000 1.094 43 L CA 1.422 56.257 54.840 -0.009 0.000 0.763 43 L CB -0.480 41.572 42.059 -0.013 0.000 0.908 43 L HN 0.400 nan 8.230 nan 0.000 0.437 44 E N -0.037 120.145 120.200 -0.030 0.000 2.150 44 E HA -0.175 4.175 4.350 0.000 0.000 0.193 44 E C 2.171 178.761 176.600 -0.017 0.000 0.985 44 E CA 0.723 57.107 56.400 -0.026 0.000 0.814 44 E CB 0.113 29.791 29.700 -0.037 0.000 0.752 44 E HN 0.450 nan 8.360 nan 0.000 0.466 45 R N 0.500 120.989 120.500 -0.017 0.000 2.235 45 R HA 0.048 4.388 4.340 0.000 0.000 0.213 45 R C 0.434 176.735 176.300 0.002 0.000 1.059 45 R CA 0.476 56.571 56.100 -0.008 0.000 0.997 45 R CB 0.017 30.313 30.300 -0.008 0.000 0.884 45 R HN 0.055 nan 8.270 nan 0.000 0.462 46 N N 0.973 119.675 118.700 0.004 0.000 2.914 46 N HA 0.021 4.761 4.740 0.000 0.000 0.304 46 N C 0.433 175.948 175.510 0.008 0.000 1.727 46 N CA 0.017 53.074 53.050 0.012 0.000 0.986 46 N CB 1.519 40.019 38.487 0.022 0.000 1.297 46 N HN 0.111 nan 8.380 nan 0.000 0.490 47 S N 0.303 116.005 115.700 0.004 0.000 2.440 47 S HA -0.143 4.327 4.470 0.000 0.000 0.240 47 S C 1.516 176.118 174.600 0.004 0.000 1.014 47 S CA 0.921 59.122 58.200 0.001 0.000 0.980 47 S CB -0.003 63.197 63.200 -0.000 0.000 0.775 47 S HN 0.323 nan 8.310 nan 0.000 0.499 48 K N 1.102 121.507 120.400 0.008 0.000 2.366 48 K HA 0.096 4.416 4.320 0.000 0.000 0.198 48 K C 0.470 177.076 176.600 0.011 0.000 1.044 48 K CA 0.686 56.978 56.287 0.009 0.000 0.973 48 K CB -0.028 32.479 32.500 0.012 0.000 0.767 48 K HN 0.566 nan 8.250 nan 0.000 0.475 49 V N 0.742 120.664 119.914 0.013 0.000 2.385 49 V HA 0.182 4.302 4.120 0.000 0.000 0.269 49 V C -0.612 175.486 176.094 0.006 0.000 1.043 49 V CA -1.179 61.130 62.300 0.015 0.000 0.906 49 V CB 1.020 32.859 31.823 0.026 0.000 0.995 49 V HN -0.011 nan 8.190 nan 0.000 0.467 50 D N 6.276 126.676 120.400 0.001 0.000 2.339 50 D HA 0.349 4.989 4.640 0.000 0.000 0.256 50 D C -1.454 174.838 176.300 -0.013 0.000 1.214 50 D CA -1.936 52.060 54.000 -0.007 0.000 0.877 50 D CB 1.889 42.684 40.800 -0.009 0.000 1.111 50 D HN 0.342 nan 8.370 nan 0.000 0.478 51 P HA -0.086 nan 4.420 nan 0.000 0.217 51 P C 1.300 178.583 177.300 -0.028 0.000 1.148 51 P CA 1.266 64.354 63.100 -0.019 0.000 0.834 51 P CB 0.157 31.846 31.700 -0.020 0.000 0.783 52 G N -0.435 108.348 108.800 -0.028 0.000 2.509 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 52 G C 1.348 176.222 174.900 -0.042 0.000 1.124 52 G CA 0.319 45.399 45.100 -0.033 0.000 0.776 52 G HN 0.317 nan 8.290 nan 0.000 0.547 53 E N -0.252 119.922 120.200 -0.043 0.000 2.481 53 E HA 0.065 4.415 4.350 0.000 0.000 0.195 53 E C 0.265 176.804 176.600 -0.102 0.000 1.047 53 E CA -0.361 56.005 56.400 -0.057 0.000 0.867 53 E CB 0.372 30.050 29.700 -0.035 0.000 0.858 53 E HN 0.179 nan 8.360 nan 0.000 0.513 54 V N 2.982 122.837 119.914 -0.099 0.000 2.425 54 V HA -0.073 4.047 4.120 0.000 0.000 0.276 54 V C 1.400 177.354 176.094 -0.234 0.000 1.017 54 V CA 0.507 62.716 62.300 -0.152 0.000 1.062 54 V CB 0.551 32.327 31.823 -0.077 0.000 0.997 54 V HN 0.174 nan 8.190 nan 0.000 0.476 55 E N 2.443 122.365 120.200 -0.462 0.000 2.072 55 E HA -0.037 4.313 4.350 0.000 0.000 0.190 55 E C 0.359 176.757 176.600 -0.337 0.000 0.982 55 E CA 0.969 57.091 56.400 -0.463 0.000 0.803 55 E CB 0.320 29.585 29.700 -0.724 0.000 0.755 55 E HN 0.804 nan 8.360 nan 0.000 0.453 56 D N -1.371 118.793 120.400 -0.393 0.000 2.736 56 D HA 0.201 4.842 4.640 0.000 0.000 0.223 56 D C -1.538 174.839 176.300 0.128 0.000 1.231 56 D CA -0.523 53.467 54.000 -0.017 0.000 0.818 56 D CB 2.209 43.142 40.800 0.223 0.000 1.587 56 D HN -0.329 nan 8.370 nan 0.000 0.463 57 V N 4.130 124.123 119.914 0.132 0.000 2.313 57 V HA 0.423 4.543 4.120 0.000 0.000 0.278 57 V C 0.051 176.289 176.094 0.241 0.000 1.017 57 V CA -0.524 61.878 62.300 0.170 0.000 0.823 57 V CB 0.850 32.701 31.823 0.045 0.000 1.010 57 V HN 0.421 nan 8.190 nan 0.000 0.443 58 I N 4.821 125.587 120.570 0.326 0.000 2.307 58 I HA 0.344 4.514 4.170 0.000 0.000 0.289 58 I C -0.383 175.981 176.117 0.412 0.000 1.021 58 I CA -0.199 61.281 61.300 0.300 0.000 1.224 58 I CB 0.957 39.091 38.000 0.223 0.000 1.376 58 I HN 0.541 nan 8.210 nan 0.000 0.470 59 W N 5.473 126.816 121.300 0.070 0.000 2.573 59 W HA 0.574 5.234 4.660 0.000 0.000 0.326 59 W C -0.035 176.518 176.519 0.057 0.000 1.049 59 W CA -0.876 56.507 57.345 0.063 0.000 1.220 59 W CB 2.407 31.902 29.460 0.059 0.000 1.373 59 W HN 0.517 nan 8.180 nan 0.000 0.507 60 G N 2.452 111.165 108.800 -0.146 0.000 2.338 60 G HA2 0.488 4.448 3.960 0.000 0.000 0.298 60 G HA3 0.488 4.448 3.960 0.000 0.000 0.298 60 G C -1.452 173.428 174.900 -0.034 0.000 1.140 60 G CA -0.097 44.956 45.100 -0.079 0.000 0.860 60 G HN 0.546 nan 8.290 nan 0.000 0.470 61 C N 2.791 122.133 119.300 0.069 0.000 3.113 61 C HA 0.441 4.902 4.460 0.000 0.000 0.376 61 C C 0.999 176.058 174.990 0.115 0.000 1.077 61 C CA -0.463 58.624 59.018 0.114 0.000 1.253 61 C CB 0.930 28.783 27.740 0.188 0.000 1.637 61 C HN 0.567 nan 8.230 nan 0.000 0.535 62 V N 2.921 122.919 119.914 0.140 0.000 2.398 62 V HA 0.157 4.277 4.120 0.000 0.000 0.236 62 V C 1.308 177.486 176.094 0.140 0.000 1.054 62 V CA 1.015 63.396 62.300 0.135 0.000 1.060 62 V CB -0.449 31.483 31.823 0.182 0.000 0.707 62 V HN 0.836 nan 8.190 nan 0.000 0.480 63 N N 1.962 120.768 118.700 0.176 0.000 2.671 63 N HA 0.058 4.798 4.740 0.000 0.000 0.274 63 N C -0.102 175.500 175.510 0.153 0.000 1.188 63 N CA 0.220 53.370 53.050 0.168 0.000 1.065 63 N CB 0.064 38.667 38.487 0.195 0.000 1.415 63 N HN 0.524 nan 8.380 nan 0.000 0.511 64 Q N 1.284 121.169 119.800 0.141 0.000 2.844 64 Q HA 0.137 4.477 4.340 0.000 0.000 0.235 64 Q C -0.252 175.841 176.000 0.155 0.000 1.336 64 Q CA 0.058 55.948 55.803 0.145 0.000 1.026 64 Q CB 0.471 29.292 28.738 0.139 0.000 1.513 64 Q HN 0.332 nan 8.270 nan 0.000 0.577 65 T N -0.276 114.365 114.554 0.145 0.000 2.821 65 T HA 0.509 4.860 4.350 0.000 0.000 0.306 65 T C -0.115 174.633 174.700 0.080 0.000 1.313 65 T CA -0.436 61.745 62.100 0.135 0.000 1.012 65 T CB 0.670 69.642 68.868 0.174 0.000 1.298 65 T HN 0.553 nan 8.240 nan 0.000 0.502 66 L N 0.634 121.876 121.223 0.032 0.000 6.706 66 L HA -0.302 4.038 4.340 0.000 0.000 0.053 66 L C 1.938 178.787 176.870 -0.035 0.000 1.950 66 L CA 1.408 56.228 54.840 -0.033 0.000 1.620 66 L CB -1.131 40.889 42.059 -0.064 0.000 2.781 66 L HN 0.855 nan 8.230 nan 0.000 1.068 67 E N -0.607 119.560 120.200 -0.054 0.000 2.187 67 E HA -0.264 4.086 4.350 0.000 0.000 0.199 67 E C 1.608 178.221 176.600 0.022 0.000 1.004 67 E CA 2.054 58.431 56.400 -0.039 0.000 0.813 67 E CB -0.132 29.535 29.700 -0.055 0.000 0.736 67 E HN 0.425 nan 8.360 nan 0.000 0.468 68 Q N -0.406 119.428 119.800 0.057 0.000 2.247 68 Q HA 0.154 4.494 4.340 0.000 0.000 0.204 68 Q C 0.526 176.605 176.000 0.132 0.000 0.872 68 Q CA -0.227 55.639 55.803 0.105 0.000 0.951 68 Q CB 1.328 30.140 28.738 0.123 0.000 1.099 68 Q HN 0.080 nan 8.270 nan 0.000 0.501 69 G N -0.929 107.949 108.800 0.130 0.000 2.535 69 G HA2 0.178 4.138 3.960 0.000 0.000 0.303 69 G HA3 0.178 4.138 3.960 0.000 0.000 0.303 69 G C -1.020 174.078 174.900 0.329 0.000 1.237 69 G CA -0.501 44.726 45.100 0.212 0.000 0.986 69 G HN 0.415 nan 8.290 nan 0.000 0.494 70 W N -0.546 120.772 121.300 0.030 0.000 5.563 70 W HA -0.175 4.485 4.660 0.000 0.000 0.396 70 W C 0.889 177.419 176.519 0.019 0.000 1.519 70 W CA 0.439 57.795 57.345 0.020 0.000 0.953 70 W CB -1.812 27.653 29.460 0.008 0.000 2.691 70 W HN 0.940 nan 8.180 nan 0.000 1.444 71 N N -0.017 118.775 118.700 0.153 0.000 2.663 71 N HA -0.243 4.497 4.740 0.000 0.000 0.263 71 N C 0.853 176.426 175.510 0.105 0.000 1.109 71 N CA 1.076 54.186 53.050 0.101 0.000 0.701 71 N CB -1.275 37.237 38.487 0.042 0.000 0.879 71 N HN 0.608 nan 8.380 nan 0.000 0.550 72 I N 0.242 120.886 120.570 0.123 0.000 2.502 72 I HA -0.267 3.903 4.170 0.000 0.000 0.258 72 I C 1.919 178.028 176.117 -0.014 0.000 1.172 72 I CA 1.819 63.167 61.300 0.080 0.000 1.430 72 I CB -0.146 37.930 38.000 0.128 0.000 1.086 72 I HN 0.571 nan 8.210 nan 0.000 0.440 73 A N 0.849 123.686 122.820 0.027 0.000 1.940 73 A HA -0.278 4.042 4.320 0.000 0.000 0.219 73 A C 2.295 179.812 177.584 -0.113 0.000 1.176 73 A CA 1.954 53.949 52.037 -0.069 0.000 0.631 73 A CB -0.535 18.534 19.000 0.116 0.000 0.814 73 A HN 0.468 nan 8.150 nan 0.000 0.446 74 R N -0.866 119.610 120.500 -0.039 0.000 2.093 74 R HA 0.058 4.398 4.340 0.000 0.000 0.224 74 R C 1.948 178.212 176.300 -0.060 0.000 1.101 74 R CA 1.518 57.591 56.100 -0.044 0.000 0.979 74 R CB -0.473 29.817 30.300 -0.015 0.000 0.877 74 R HN 0.412 nan 8.270 nan 0.000 0.441 75 M N -0.044 119.533 119.600 -0.039 0.000 2.159 75 M HA 0.003 4.483 4.480 0.000 0.000 0.263 75 M C 2.131 178.383 176.300 -0.080 0.000 1.063 75 M CA 1.851 57.130 55.300 -0.036 0.000 1.110 75 M CB -1.157 31.442 32.600 -0.001 0.000 1.374 75 M HN 0.294 nan 8.290 nan 0.000 0.411 76 A N -0.851 121.880 122.820 -0.148 0.000 1.898 76 A HA -0.072 4.248 4.320 0.000 0.000 0.214 76 A C 2.487 179.959 177.584 -0.187 0.000 1.183 76 A CA 1.814 53.727 52.037 -0.207 0.000 0.622 76 A CB -0.820 17.939 19.000 -0.403 0.000 0.824 76 A HN 0.450 nan 8.150 nan 0.000 0.444 77 S N -0.201 115.387 115.700 -0.187 0.000 2.370 77 S HA -0.120 4.350 4.470 0.000 0.000 0.226 77 S C 1.838 176.403 174.600 -0.058 0.000 1.033 77 S CA 1.472 59.596 58.200 -0.128 0.000 1.011 77 S CB -0.515 62.625 63.200 -0.099 0.000 0.852 77 S HN 0.491 nan 8.310 nan 0.000 0.457 78 L N 0.540 121.733 121.223 -0.050 0.000 2.349 78 L HA -0.001 4.339 4.340 0.000 0.000 0.220 78 L C 1.720 178.601 176.870 0.019 0.000 1.130 78 L CA 0.889 55.721 54.840 -0.012 0.000 0.791 78 L CB -0.357 41.662 42.059 -0.067 0.000 0.918 78 L HN 0.399 nan 8.230 nan 0.000 0.444 79 M N -1.506 118.085 119.600 -0.016 0.000 2.560 79 M HA 0.156 4.636 4.480 0.000 0.000 0.297 79 M C -0.025 176.268 176.300 -0.012 0.000 1.201 79 M CA 0.074 55.370 55.300 -0.005 0.000 0.973 79 M CB 0.277 32.869 32.600 -0.015 0.000 1.401 79 M HN -0.010 nan 8.290 nan 0.000 0.497 80 T N -0.154 114.390 114.554 -0.017 0.000 2.905 80 T HA 0.178 4.528 4.350 0.000 0.000 0.283 80 T C 1.028 175.719 174.700 -0.014 0.000 1.031 80 T CA -0.682 61.401 62.100 -0.028 0.000 1.002 80 T CB 1.540 70.374 68.868 -0.057 0.000 1.200 80 T HN 0.308 nan 8.240 nan 0.000 0.560 81 Q N 0.462 120.249 119.800 -0.022 0.000 2.482 81 Q HA 0.050 4.391 4.340 0.000 0.000 0.209 81 Q C 0.299 176.286 176.000 -0.021 0.000 0.961 81 Q CA 0.463 56.253 55.803 -0.022 0.000 0.945 81 Q CB -0.215 28.509 28.738 -0.024 0.000 1.012 81 Q HN 0.472 nan 8.270 nan 0.000 0.515 82 I N 3.956 124.516 120.570 -0.016 0.000 2.533 82 I HA 0.149 4.319 4.170 0.000 0.000 0.284 82 I C -2.037 174.088 176.117 0.013 0.000 1.109 82 I CA -1.807 59.486 61.300 -0.011 0.000 1.412 82 I CB 0.036 38.025 38.000 -0.019 0.000 1.396 82 I HN -0.050 nan 8.210 nan 0.000 0.543 83 P HA 0.090 nan 4.420 nan 0.000 0.271 83 P C 0.679 178.045 177.300 0.111 0.000 1.233 83 P CA -0.062 63.041 63.100 0.005 0.000 0.789 83 P CB 0.361 32.046 31.700 -0.025 0.000 0.951 84 H N -0.643 118.413 119.070 -0.025 0.000 2.521 84 H HA -0.080 4.476 4.556 0.000 0.000 0.286 84 H C 1.384 176.699 175.328 -0.022 0.000 1.034 84 H CA 1.286 57.322 56.048 -0.021 0.000 1.278 84 H CB -0.235 29.518 29.762 -0.015 0.000 1.386 84 H HN 0.510 nan 8.280 nan 0.000 0.567 85 T N -1.609 113.002 114.554 0.095 0.000 3.035 85 T HA -0.000 4.350 4.350 0.000 0.000 0.268 85 T C 1.118 175.823 174.700 0.009 0.000 1.109 85 T CA -0.017 62.105 62.100 0.037 0.000 1.119 85 T CB 0.120 68.994 68.868 0.011 0.000 0.900 85 T HN -0.025 nan 8.240 nan 0.000 0.503 86 S N 1.180 116.884 115.700 0.006 0.000 2.617 86 S HA 0.717 5.187 4.470 0.000 0.000 0.269 86 S C 0.457 175.048 174.600 -0.014 0.000 1.292 86 S CA -0.667 57.519 58.200 -0.024 0.000 1.010 86 S CB 1.090 64.270 63.200 -0.033 0.000 0.944 86 S HN 0.721 nan 8.310 nan 0.000 0.536 87 A N 0.800 123.607 122.820 -0.022 0.000 2.263 87 A HA 0.950 5.270 4.320 0.000 0.000 0.318 87 A C -0.358 177.235 177.584 0.014 0.000 1.111 87 A CA -0.502 51.534 52.037 -0.001 0.000 0.901 87 A CB 0.764 19.770 19.000 0.010 0.000 1.280 87 A HN 1.284 nan 8.150 nan 0.000 0.503 88 A N -0.219 122.618 122.820 0.029 0.000 2.565 88 A HA 0.619 4.939 4.320 0.000 0.000 0.298 88 A C -1.142 176.479 177.584 0.061 0.000 1.062 88 A CA -0.277 51.789 52.037 0.050 0.000 0.723 88 A CB 0.859 19.867 19.000 0.013 0.000 1.282 88 A HN 1.376 nan 8.150 nan 0.000 0.400 89 Q N 0.219 120.079 119.800 0.100 0.000 2.379 89 Q HA 0.805 5.145 4.340 0.000 0.000 0.278 89 Q C -1.094 174.990 176.000 0.140 0.000 1.068 89 Q CA -0.835 55.027 55.803 0.097 0.000 0.816 89 Q CB 2.053 30.844 28.738 0.088 0.000 1.387 89 Q HN 0.433 nan 8.270 nan 0.000 0.413 90 T N 1.395 116.024 114.554 0.125 0.000 2.794 90 T HA 0.537 4.887 4.350 0.000 0.000 0.280 90 T C -0.608 174.159 174.700 0.112 0.000 0.987 90 T CA -0.522 61.672 62.100 0.158 0.000 0.993 90 T CB 1.325 70.288 68.868 0.158 0.000 0.939 90 T HN 0.417 nan 8.240 nan 0.000 0.449 91 V N 2.513 122.491 119.914 0.107 0.000 2.581 91 V HA 0.740 4.861 4.120 0.000 0.000 0.303 91 V C -0.037 176.087 176.094 0.050 0.000 1.041 91 V CA -0.656 61.683 62.300 0.065 0.000 0.907 91 V CB 2.026 33.879 31.823 0.049 0.000 0.994 91 V HN 0.882 nan 8.190 nan 0.000 0.442 92 S N 3.894 119.615 115.700 0.035 0.000 2.672 92 S HA 0.637 5.107 4.470 0.000 0.000 0.291 92 S C -0.395 174.208 174.600 0.005 0.000 1.145 92 S CA -0.683 57.532 58.200 0.025 0.000 1.013 92 S CB 0.748 63.970 63.200 0.036 0.000 1.017 92 S HN 0.796 nan 8.310 nan 0.000 0.487 93 R N 5.494 125.988 120.500 -0.009 0.000 2.583 93 R HA 0.387 4.727 4.340 0.000 0.000 0.329 93 R C 0.450 176.728 176.300 -0.037 0.000 1.166 93 R CA -0.111 55.976 56.100 -0.021 0.000 1.264 93 R CB -0.586 29.700 30.300 -0.024 0.000 1.324 93 R HN 0.871 nan 8.270 nan 0.000 0.684 94 L N -1.314 119.877 121.223 -0.052 0.000 5.518 94 L HA -0.565 3.775 4.340 0.000 0.000 0.053 94 L C 1.512 178.327 176.870 -0.092 0.000 2.611 94 L CA 1.779 56.547 54.840 -0.121 0.000 1.669 94 L CB -1.594 40.363 42.059 -0.170 0.000 2.768 94 L HN 0.437 nan 8.230 nan 0.000 0.930 95 C N -0.057 119.180 119.300 -0.105 0.000 2.403 95 C HA -0.111 4.349 4.460 0.000 0.000 0.277 95 C C 2.224 177.270 174.990 0.095 0.000 1.248 95 C CA 0.884 59.952 59.018 0.083 0.000 1.762 95 C CB -1.826 26.007 27.740 0.155 0.000 2.014 95 C HN 0.866 nan 8.230 nan 0.000 0.486 96 G N 0.000 108.808 108.800 0.013 0.000 3.088 96 G HA2 0.113 4.073 3.960 0.000 0.000 0.212 96 G HA3 0.113 4.073 3.960 0.000 0.000 0.212 96 G C 1.417 176.290 174.900 -0.045 0.000 1.173 96 G CA 0.600 45.688 45.100 -0.020 0.000 0.779 96 G HN 0.518 nan 8.290 nan 0.000 0.540 97 S N 1.046 116.732 115.700 -0.023 0.000 2.378 97 S HA -0.227 4.243 4.470 0.000 0.000 0.229 97 S C 2.671 177.230 174.600 -0.068 0.000 1.052 97 S CA 1.810 59.990 58.200 -0.032 0.000 1.084 97 S CB -0.317 62.880 63.200 -0.006 0.000 0.950 97 S HN 0.408 nan 8.310 nan 0.000 0.440 98 S N 0.665 116.313 115.700 -0.086 0.000 2.382 98 S HA -0.007 4.463 4.470 0.000 0.000 0.228 98 S C 1.840 176.364 174.600 -0.126 0.000 1.027 98 S CA 1.250 59.371 58.200 -0.131 0.000 0.991 98 S CB -0.290 62.828 63.200 -0.136 0.000 0.823 98 S HN 0.458 nan 8.310 nan 0.000 0.469 99 M N 0.606 120.117 119.600 -0.148 0.000 2.200 99 M HA -0.061 4.419 4.480 0.000 0.000 0.265 99 M C 2.064 178.098 176.300 -0.442 0.000 1.066 99 M CA 1.044 56.188 55.300 -0.260 0.000 1.127 99 M CB -0.135 32.309 32.600 -0.261 0.000 1.379 99 M HN 0.170 nan 8.290 nan 0.000 0.420 100 S N 0.569 116.093 115.700 -0.293 0.000 2.382 100 S HA -0.093 4.377 4.470 0.000 0.000 0.228 100 S C 1.955 176.500 174.600 -0.092 0.000 1.027 100 S CA 1.185 59.263 58.200 -0.204 0.000 0.991 100 S CB -0.404 62.746 63.200 -0.084 0.000 0.823 100 S HN 0.656 nan 8.310 nan 0.000 0.469 101 A N 1.490 124.269 122.820 -0.069 0.000 1.873 101 A HA -0.141 4.179 4.320 0.000 0.000 0.218 101 A C 2.131 179.721 177.584 0.010 0.000 1.193 101 A CA 1.761 53.795 52.037 -0.004 0.000 0.629 101 A CB -0.890 18.105 19.000 -0.007 0.000 0.826 101 A HN 0.453 nan 8.150 nan 0.000 0.447 102 L N -0.492 120.725 121.223 -0.011 0.000 2.042 102 L HA -0.206 4.134 4.340 0.000 0.000 0.210 102 L C 2.319 179.248 176.870 0.097 0.000 1.076 102 L CA 2.556 57.425 54.840 0.049 0.000 0.749 102 L CB -0.874 41.233 42.059 0.080 0.000 0.893 102 L HN 0.600 nan 8.230 nan 0.000 0.432 103 H N -1.708 117.336 119.070 -0.043 0.000 2.353 103 H HA -0.139 4.417 4.556 0.000 0.000 0.300 103 H C 1.915 177.190 175.328 -0.088 0.000 1.090 103 H CA 1.372 57.378 56.048 -0.069 0.000 1.327 103 H CB -0.063 29.663 29.762 -0.059 0.000 1.383 103 H HN 0.405 nan 8.280 nan 0.000 0.508 104 T N 0.544 115.132 114.554 0.058 0.000 2.746 104 T HA -0.135 4.215 4.350 0.000 0.000 0.267 104 T C 2.348 176.962 174.700 -0.143 0.000 1.039 104 T CA 0.958 63.048 62.100 -0.017 0.000 1.142 104 T CB -0.330 68.544 68.868 0.010 0.000 0.866 104 T HN 0.441 nan 8.240 nan 0.000 0.444 105 A N 1.584 124.278 122.820 -0.210 0.000 1.877 105 A HA 0.180 4.500 4.320 0.000 0.000 0.216 105 A C 2.676 179.925 177.584 -0.559 0.000 1.186 105 A CA 1.827 53.500 52.037 -0.608 0.000 0.620 105 A CB -1.237 17.514 19.000 -0.415 0.000 0.822 105 A HN 0.493 nan 8.150 nan 0.000 0.443 106 A N -0.615 122.058 122.820 -0.245 0.000 1.873 106 A HA -0.300 4.020 4.320 0.000 0.000 0.218 106 A C 2.125 179.612 177.584 -0.162 0.000 1.193 106 A CA 1.996 53.938 52.037 -0.159 0.000 0.629 106 A CB -0.798 18.154 19.000 -0.081 0.000 0.826 106 A HN 0.634 nan 8.150 nan 0.000 0.447 107 Q N -0.966 118.751 119.800 -0.139 0.000 2.181 107 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 107 Q C 2.335 178.273 176.000 -0.103 0.000 0.980 107 Q CA 1.308 57.049 55.803 -0.104 0.000 0.862 107 Q CB -0.364 28.328 28.738 -0.076 0.000 0.905 107 Q HN 0.725 nan 8.270 nan 0.000 0.429 108 A N 0.549 123.261 122.820 -0.180 0.000 1.897 108 A HA -0.139 4.181 4.320 0.000 0.000 0.215 108 A C 1.977 179.530 177.584 -0.050 0.000 1.181 108 A CA 0.941 52.906 52.037 -0.121 0.000 0.620 108 A CB -0.473 18.391 19.000 -0.225 0.000 0.821 108 A HN 0.303 nan 8.150 nan 0.000 0.443 109 I N -0.517 119.967 120.570 -0.144 0.000 2.226 109 I HA -0.316 3.854 4.170 0.000 0.000 0.245 109 I C 2.644 178.771 176.117 0.018 0.000 1.100 109 I CA 1.619 62.927 61.300 0.015 0.000 1.374 109 I CB -0.338 37.658 38.000 -0.006 0.000 1.057 109 I HN 0.344 nan 8.210 nan 0.000 0.413 110 M N -0.013 119.573 119.600 -0.023 0.000 2.213 110 M HA -0.151 4.329 4.480 0.000 0.000 0.263 110 M C 1.996 178.297 176.300 0.001 0.000 1.062 110 M CA 2.046 57.339 55.300 -0.012 0.000 1.105 110 M CB -0.675 31.905 32.600 -0.034 0.000 1.385 110 M HN 0.367 nan 8.290 nan 0.000 0.417 111 T N -3.064 111.493 114.554 0.005 0.000 3.144 111 T HA 0.382 4.732 4.350 0.000 0.000 0.249 111 T C 1.217 175.938 174.700 0.034 0.000 1.089 111 T CA 0.295 62.404 62.100 0.015 0.000 0.989 111 T CB -0.023 68.851 68.868 0.010 0.000 0.992 111 T HN 0.603 nan 8.240 nan 0.000 0.540 112 G N 2.138 110.969 108.800 0.052 0.000 2.212 112 G HA2 -0.219 3.741 3.960 0.000 0.000 0.255 112 G HA3 -0.219 3.741 3.960 0.000 0.000 0.255 112 G C 0.089 175.039 174.900 0.083 0.000 1.062 112 G CA -0.159 44.980 45.100 0.065 0.000 0.815 112 G HN 0.549 nan 8.290 nan 0.000 0.497 113 N N 0.850 119.623 118.700 0.122 0.000 2.610 113 N HA 0.505 5.245 4.740 0.000 0.000 0.309 113 N C 0.657 176.323 175.510 0.260 0.000 1.536 113 N CA 0.872 54.011 53.050 0.149 0.000 0.954 113 N CB 0.905 39.471 38.487 0.132 0.000 1.310 113 N HN 1.515 nan 8.380 nan 0.000 0.502 114 G N -0.102 108.830 108.800 0.219 0.000 2.348 114 G HA2 -0.089 3.871 3.960 0.000 0.000 0.606 114 G HA3 -0.089 3.871 3.960 0.000 0.000 0.606 114 G C -0.680 174.398 174.900 0.296 0.000 1.466 114 G CA -0.594 44.619 45.100 0.188 0.000 0.950 114 G HN 0.065 nan 8.290 nan 0.000 0.657 115 D N -1.245 119.239 120.400 0.140 0.000 2.469 115 D HA 0.198 4.838 4.640 0.000 0.000 0.240 115 D C 0.578 176.998 176.300 0.200 0.000 1.087 115 D CA 0.835 54.935 54.000 0.168 0.000 0.876 115 D CB 1.670 42.515 40.800 0.076 0.000 1.160 115 D HN 0.304 nan 8.370 nan 0.000 0.497 116 V N 1.816 121.765 119.914 0.058 0.000 2.531 116 V HA 0.428 4.548 4.120 0.000 0.000 0.301 116 V C -0.983 175.059 176.094 -0.086 0.000 1.034 116 V CA -0.640 61.707 62.300 0.077 0.000 0.865 116 V CB 1.770 33.593 31.823 0.001 0.000 0.995 116 V HN -0.129 nan 8.190 nan 0.000 0.424 117 F N 2.574 122.564 119.950 0.066 0.000 2.613 117 F HA 0.754 5.281 4.527 0.000 0.000 0.314 117 F C -0.220 175.640 175.800 0.100 0.000 1.075 117 F CA -1.041 57.007 58.000 0.080 0.000 0.945 117 F CB 2.287 41.339 39.000 0.086 0.000 1.310 117 F HN 0.153 nan 8.300 nan 0.000 0.467 118 V N 3.054 123.157 119.914 0.314 0.000 2.444 118 V HA 0.682 4.802 4.120 0.000 0.000 0.294 118 V C -0.715 175.595 176.094 0.360 0.000 1.022 118 V CA -0.707 61.758 62.300 0.276 0.000 0.850 118 V CB 1.682 33.621 31.823 0.193 0.000 0.992 118 V HN 0.668 nan 8.190 nan 0.000 0.426 119 V N 2.661 122.781 119.914 0.343 0.000 3.158 119 V HA 1.176 5.296 4.120 0.000 0.000 0.315 119 V C 0.151 176.369 176.094 0.207 0.000 1.148 119 V CA 0.151 62.632 62.300 0.303 0.000 1.042 119 V CB 1.684 33.611 31.823 0.173 0.000 1.101 119 V HN 1.369 nan 8.190 nan 0.000 0.448 120 G N -0.632 108.059 108.800 -0.181 0.000 2.350 120 G HA2 0.659 4.619 3.960 0.000 0.000 0.276 120 G HA3 0.659 4.619 3.960 0.000 0.000 0.276 120 G C -0.356 173.694 174.900 -1.417 0.000 1.313 120 G CA 0.154 44.763 45.100 -0.819 0.000 0.903 120 G HN 2.256 nan 8.290 nan 0.000 0.490 121 G N -2.273 105.421 108.800 -1.844 0.000 2.506 121 G HA2 0.817 4.777 3.960 0.000 0.000 0.292 121 G HA3 0.817 4.777 3.960 0.000 0.000 0.292 121 G C -1.752 172.708 174.900 -0.734 0.000 1.425 121 G CA 0.613 44.869 45.100 -1.406 0.000 0.788 121 G HN 1.994 nan 8.290 nan 0.000 0.490 122 V N -0.998 118.771 119.914 -0.243 0.000 3.242 122 V HA 0.914 5.034 4.120 0.000 0.000 0.298 122 V C -2.006 174.112 176.094 0.040 0.000 1.352 122 V CA -0.660 61.660 62.300 0.034 0.000 1.052 122 V CB 2.387 34.404 31.823 0.325 0.000 1.101 122 V HN 1.205 nan 8.190 nan 0.000 0.446 123 E N 2.138 122.344 120.200 0.010 0.000 2.415 123 E HA 0.354 4.704 4.350 0.000 0.000 0.302 123 E C -1.766 174.803 176.600 -0.052 0.000 0.907 123 E CA -0.397 55.992 56.400 -0.019 0.000 0.798 123 E CB 0.861 30.490 29.700 -0.118 0.000 1.315 123 E HN 0.772 nan 8.360 nan 0.000 0.396 124 H N 6.830 125.854 119.070 -0.077 0.000 2.643 124 H HA 0.261 4.817 4.556 0.000 0.000 0.259 124 H C 0.498 175.750 175.328 -0.127 0.000 1.298 124 H CA -0.129 55.849 56.048 -0.117 0.000 1.301 124 H CB 0.434 30.152 29.762 -0.074 0.000 1.422 124 H HN 0.694 nan 8.280 nan 0.000 0.521 125 M N 1.582 121.107 119.600 -0.126 0.000 2.549 125 M HA -0.009 4.471 4.480 0.000 0.000 0.260 125 M C 2.111 178.395 176.300 -0.026 0.000 1.076 125 M CA 1.028 56.264 55.300 -0.108 0.000 1.090 125 M CB 0.160 32.613 32.600 -0.244 0.000 1.418 125 M HN 0.515 nan 8.290 nan 0.000 0.486 126 G N -0.469 108.327 108.800 -0.006 0.000 2.403 126 G HA2 -0.152 3.809 3.960 0.000 0.000 0.216 126 G HA3 -0.152 3.809 3.960 0.000 0.000 0.216 126 G C 1.149 176.130 174.900 0.134 0.000 1.154 126 G CA 0.552 45.666 45.100 0.024 0.000 0.784 126 G HN 0.536 nan 8.290 nan 0.000 0.538 127 H N -1.560 117.652 119.070 0.236 0.000 2.520 127 H HA 0.284 4.840 4.556 0.000 0.000 0.279 127 H C -0.006 175.262 175.328 -0.101 0.000 0.990 127 H CA 0.062 56.078 56.048 -0.054 0.000 1.288 127 H CB 0.981 30.555 29.762 -0.313 0.000 1.446 127 H HN 0.135 nan 8.280 nan 0.000 0.538 128 V N 2.626 122.586 119.914 0.076 0.000 2.383 128 V HA 0.080 4.200 4.120 0.000 0.000 0.264 128 V C -0.050 176.070 176.094 0.044 0.000 1.001 128 V CA -0.787 61.502 62.300 -0.019 0.000 0.828 128 V CB 0.841 32.685 31.823 0.034 0.000 1.069 128 V HN 0.320 nan 8.190 nan 0.000 0.451 129 S N 4.032 119.763 115.700 0.052 0.000 2.563 129 S HA 0.100 4.570 4.470 0.000 0.000 0.284 129 S C 1.563 176.249 174.600 0.144 0.000 1.331 129 S CA 0.266 58.516 58.200 0.084 0.000 1.047 129 S CB 0.580 63.840 63.200 0.100 0.000 0.859 129 S HN 0.880 nan 8.310 nan 0.000 0.514 130 M N 0.752 120.427 119.600 0.125 0.000 2.346 130 M HA -0.044 4.437 4.480 0.000 0.000 0.263 130 M C 0.807 177.244 176.300 0.227 0.000 1.064 130 M CA 1.651 57.098 55.300 0.246 0.000 1.083 130 M CB -0.412 32.387 32.600 0.332 0.000 1.399 130 M HN 0.501 nan 8.290 nan 0.000 0.435 131 M N -0.325 119.384 119.600 0.181 0.000 2.404 131 M HA 0.221 4.701 4.480 0.000 0.000 0.271 131 M C -0.130 176.248 176.300 0.129 0.000 1.128 131 M CA -0.069 55.317 55.300 0.142 0.000 0.982 131 M CB -1.535 31.137 32.600 0.120 0.000 1.445 131 M HN 0.327 nan 8.290 nan 0.000 0.495 132 H N 0.357 119.476 119.070 0.081 0.000 2.886 132 H HA 0.385 4.941 4.556 0.000 0.000 0.329 132 H C 1.272 176.637 175.328 0.063 0.000 1.044 132 H CA 1.526 57.614 56.048 0.066 0.000 1.456 132 H CB 0.533 30.335 29.762 0.066 0.000 1.464 132 H HN 0.603 nan 8.280 nan 0.000 0.573 133 G N 3.611 112.034 108.800 -0.630 0.000 2.258 133 G HA2 -0.248 3.712 3.960 0.000 0.000 0.274 133 G HA3 -0.248 3.712 3.960 0.000 0.000 0.274 133 G C -0.184 174.646 174.900 -0.118 0.000 1.021 133 G CA 0.505 45.380 45.100 -0.375 0.000 0.798 133 G HN 0.599 nan 8.290 nan 0.000 0.507 134 V N 0.633 120.508 119.914 -0.066 0.000 2.406 134 V HA 0.485 4.605 4.120 0.000 0.000 0.272 134 V C 0.031 176.114 176.094 -0.018 0.000 1.043 134 V CA -0.127 62.165 62.300 -0.013 0.000 0.915 134 V CB 1.788 33.623 31.823 0.020 0.000 0.988 134 V HN 0.364 nan 8.190 nan 0.000 0.466 135 D N 6.173 126.566 120.400 -0.011 0.000 2.446 135 D HA 0.452 5.092 4.640 0.000 0.000 0.251 135 D C -2.307 173.989 176.300 -0.007 0.000 1.137 135 D CA -1.565 52.428 54.000 -0.012 0.000 0.890 135 D CB 1.408 42.200 40.800 -0.013 0.000 1.071 135 D HN 0.328 nan 8.370 nan 0.000 0.528 136 P HA 0.152 nan 4.420 nan 0.000 0.265 136 P C -0.462 176.827 177.300 -0.019 0.000 1.193 136 P CA -0.306 62.791 63.100 -0.006 0.000 0.765 136 P CB 0.436 32.133 31.700 -0.004 0.000 0.823 137 N N 3.557 122.251 118.700 -0.011 0.000 2.420 137 N HA 0.157 4.897 4.740 0.000 0.000 0.249 137 N C -1.741 173.736 175.510 -0.055 0.000 1.033 137 N CA -2.282 50.752 53.050 -0.026 0.000 0.944 137 N CB 0.597 39.098 38.487 0.024 0.000 1.113 137 N HN 0.125 nan 8.380 nan 0.000 0.502 138 P HA -0.126 nan 4.420 nan 0.000 0.216 138 P C 0.408 177.644 177.300 -0.106 0.000 1.153 138 P CA 1.553 64.548 63.100 -0.175 0.000 0.858 138 P CB 0.064 31.587 31.700 -0.295 0.000 0.789 139 H N -2.217 116.894 119.070 0.068 0.000 2.489 139 H HA -0.084 4.472 4.556 0.000 0.000 0.293 139 H C 1.951 177.393 175.328 0.191 0.000 1.066 139 H CA 0.892 57.009 56.048 0.115 0.000 1.305 139 H CB -0.451 29.385 29.762 0.124 0.000 1.386 139 H HN 0.070 nan 8.280 nan 0.000 0.551 140 M N 0.465 120.197 119.600 0.221 0.000 2.213 140 M HA -0.126 4.354 4.480 0.000 0.000 0.263 140 M C 1.820 178.243 176.300 0.205 0.000 1.062 140 M CA 1.310 56.740 55.300 0.216 0.000 1.105 140 M CB -0.034 32.628 32.600 0.103 0.000 1.385 140 M HN -0.036 nan 8.290 nan 0.000 0.417 141 S N 0.197 115.967 115.700 0.116 0.000 2.537 141 S HA -0.055 4.415 4.470 0.000 0.000 0.240 141 S C 1.473 176.091 174.600 0.031 0.000 0.981 141 S CA 0.742 58.979 58.200 0.063 0.000 0.948 141 S CB -0.528 62.689 63.200 0.028 0.000 0.759 141 S HN 0.479 nan 8.310 nan 0.000 0.531 142 L N -0.398 120.842 121.223 0.028 0.000 2.509 142 L HA 0.229 4.569 4.340 0.000 0.000 0.222 142 L C 0.778 177.396 176.870 -0.420 0.000 1.123 142 L CA 1.339 56.051 54.840 -0.214 0.000 0.856 142 L CB -0.194 41.676 42.059 -0.315 0.000 0.985 142 L HN 0.278 nan 8.230 nan 0.000 0.456 143 Y N -1.788 118.524 120.300 0.021 0.000 2.512 143 Y HA 0.650 5.200 4.550 0.000 0.000 0.268 143 Y C 0.831 176.736 175.900 0.008 0.000 1.102 143 Y CA -0.044 58.064 58.100 0.013 0.000 1.261 143 Y CB -0.052 38.417 38.460 0.015 0.000 1.250 143 Y HN -0.004 nan 8.280 nan 0.000 0.506 144 A N 0.173 123.091 122.820 0.163 0.000 2.564 144 A HA 0.860 5.180 4.320 0.000 0.000 0.288 144 A C -1.200 176.417 177.584 0.056 0.000 1.164 144 A CA -0.526 51.564 52.037 0.089 0.000 0.712 144 A CB 0.364 19.412 19.000 0.081 0.000 1.303 144 A HN 0.110 nan 8.150 nan 0.000 0.418 145 A N 0.181 123.020 122.820 0.032 0.000 2.331 145 A HA 0.496 4.816 4.320 0.000 0.000 0.283 145 A C 1.056 178.650 177.584 0.018 0.000 1.142 145 A CA 0.231 52.279 52.037 0.018 0.000 0.812 145 A CB 0.305 19.309 19.000 0.006 0.000 1.074 145 A HN 0.994 nan 8.150 nan 0.000 0.497 146 K N 2.421 122.830 120.400 0.016 0.000 2.103 146 K HA -0.172 4.148 4.320 0.000 0.000 0.207 146 K C 1.702 178.307 176.600 0.007 0.000 1.048 146 K CA 1.750 58.045 56.287 0.014 0.000 0.930 146 K CB -0.226 32.281 32.500 0.011 0.000 0.716 146 K HN 0.763 nan 8.250 nan 0.000 0.444 147 A N 0.474 123.295 122.820 0.002 0.000 2.125 147 A HA -0.080 4.241 4.320 0.000 0.000 0.219 147 A C 1.963 179.535 177.584 -0.021 0.000 1.156 147 A CA 1.651 53.683 52.037 -0.007 0.000 0.671 147 A CB -0.388 18.606 19.000 -0.010 0.000 0.794 147 A HN 0.376 nan 8.150 nan 0.000 0.459 148 S N -0.494 115.198 115.700 -0.014 0.000 2.474 148 S HA -0.030 4.440 4.470 0.000 0.000 0.235 148 S C 1.812 176.401 174.600 -0.019 0.000 0.997 148 S CA 0.846 59.035 58.200 -0.019 0.000 0.949 148 S CB -0.242 62.955 63.200 -0.005 0.000 0.766 148 S HN 0.768 nan 8.310 nan 0.000 0.517 149 G N 0.515 109.309 108.800 -0.011 0.000 2.813 149 G HA2 0.137 4.097 3.960 0.000 0.000 0.209 149 G HA3 0.137 4.097 3.960 0.000 0.000 0.209 149 G C 0.330 175.226 174.900 -0.008 0.000 1.150 149 G CA -0.149 44.947 45.100 -0.007 0.000 0.785 149 G HN 0.406 nan 8.290 nan 0.000 0.535 150 M N 1.710 121.296 119.600 -0.024 0.000 2.152 150 M HA 0.280 4.760 4.480 0.000 0.000 0.354 150 M C 1.072 177.300 176.300 -0.119 0.000 1.173 150 M CA -0.620 54.657 55.300 -0.038 0.000 1.110 150 M CB 1.614 34.198 32.600 -0.026 0.000 1.366 150 M HN -0.088 nan 8.290 nan 0.000 0.415 151 M N 1.021 120.581 119.600 -0.066 0.000 2.103 151 M HA -0.164 4.316 4.480 0.000 0.000 0.255 151 M C 2.081 178.129 176.300 -0.420 0.000 1.074 151 M CA 2.303 57.576 55.300 -0.044 0.000 1.090 151 M CB -1.986 30.750 32.600 0.228 0.000 1.325 151 M HN 0.861 nan 8.290 nan 0.000 0.403 152 G N 0.547 108.844 108.800 -0.837 0.000 2.476 152 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 152 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 152 G C 1.720 175.940 174.900 -1.134 0.000 1.164 152 G CA 0.895 44.772 45.100 -2.040 0.000 0.768 152 G HN 0.458 nan 8.290 nan 0.000 0.560 153 L N 1.178 122.038 121.223 -0.605 0.000 2.141 153 L HA -0.073 4.267 4.340 0.000 0.000 0.209 153 L C 3.307 180.027 176.870 -0.250 0.000 1.094 153 L CA 1.668 56.338 54.840 -0.283 0.000 0.763 153 L CB -0.914 41.063 42.059 -0.135 0.000 0.908 153 L HN 0.477 nan 8.230 nan 0.000 0.437 154 T N -2.781 111.610 114.554 -0.272 0.000 2.915 154 T HA -0.051 4.299 4.350 0.000 0.000 0.269 154 T C 1.927 176.495 174.700 -0.220 0.000 1.071 154 T CA 0.857 62.849 62.100 -0.180 0.000 1.132 154 T CB -0.130 68.670 68.868 -0.113 0.000 0.878 154 T HN 0.288 nan 8.240 nan 0.000 0.479 155 A N 1.821 124.380 122.820 -0.435 0.000 1.872 155 A HA -0.026 4.294 4.320 0.000 0.000 0.214 155 A C 2.473 179.908 177.584 -0.249 0.000 1.187 155 A CA 1.223 52.993 52.037 -0.445 0.000 0.614 155 A CB -0.558 17.793 19.000 -1.082 0.000 0.826 155 A HN 0.426 nan 8.150 nan 0.000 0.442 156 E N -0.569 119.484 120.200 -0.245 0.000 2.070 156 E HA -0.262 4.088 4.350 0.000 0.000 0.197 156 E C 2.022 178.583 176.600 -0.065 0.000 1.004 156 E CA 1.725 58.062 56.400 -0.105 0.000 0.805 156 E CB -0.438 29.222 29.700 -0.067 0.000 0.744 156 E HN 0.746 nan 8.360 nan 0.000 0.451 157 M N 0.316 119.870 119.600 -0.076 0.000 2.132 157 M HA -0.130 4.350 4.480 0.000 0.000 0.263 157 M C 2.287 178.579 176.300 -0.013 0.000 1.065 157 M CA 1.206 56.481 55.300 -0.042 0.000 1.122 157 M CB -0.037 32.535 32.600 -0.046 0.000 1.365 157 M HN 0.082 nan 8.290 nan 0.000 0.411 158 L N -0.164 121.051 121.223 -0.014 0.000 2.046 158 L HA -0.120 4.220 4.340 0.000 0.000 0.208 158 L C 2.336 179.260 176.870 0.090 0.000 1.077 158 L CA 1.764 56.632 54.840 0.046 0.000 0.747 158 L CB -1.025 41.044 42.059 0.016 0.000 0.896 158 L HN 0.544 nan 8.230 nan 0.000 0.432 159 G N -0.399 108.416 108.800 0.026 0.000 2.433 159 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 159 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 159 G C 1.604 176.537 174.900 0.056 0.000 1.186 159 G CA 0.289 45.412 45.100 0.038 0.000 0.779 159 G HN 0.171 nan 8.290 nan 0.000 0.543 160 K N 0.080 120.497 120.400 0.029 0.000 2.063 160 K HA 0.031 4.351 4.320 0.000 0.000 0.208 160 K C 2.558 179.167 176.600 0.014 0.000 1.048 160 K CA 0.970 57.267 56.287 0.018 0.000 0.928 160 K CB -0.513 31.988 32.500 0.002 0.000 0.713 160 K HN 0.353 nan 8.250 nan 0.000 0.442 161 M N -0.412 119.200 119.600 0.021 0.000 2.213 161 M HA -0.169 4.311 4.480 0.000 0.000 0.263 161 M C 1.014 177.248 176.300 -0.110 0.000 1.062 161 M CA 1.553 56.831 55.300 -0.036 0.000 1.105 161 M CB -0.210 32.374 32.600 -0.026 0.000 1.385 161 M HN 0.191 nan 8.290 nan 0.000 0.417 162 H N -1.185 117.870 119.070 -0.025 0.000 2.594 162 H HA 0.297 4.853 4.556 0.000 0.000 0.279 162 H C 0.917 176.241 175.328 -0.006 0.000 1.042 162 H CA 0.435 56.476 56.048 -0.012 0.000 1.177 162 H CB 0.189 29.954 29.762 0.005 0.000 1.524 162 H HN 0.432 nan 8.280 nan 0.000 0.537 163 G N 1.276 110.120 108.800 0.074 0.000 2.295 163 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 163 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 163 G C -0.387 174.546 174.900 0.054 0.000 1.055 163 G CA -0.027 45.101 45.100 0.046 0.000 0.922 163 G HN 0.196 nan 8.290 nan 0.000 0.503 164 I N 1.930 122.536 120.570 0.060 0.000 2.379 164 I HA 0.366 4.536 4.170 0.000 0.000 0.290 164 I C 1.256 177.396 176.117 0.039 0.000 1.063 164 I CA -0.194 61.131 61.300 0.042 0.000 1.351 164 I CB 1.093 39.108 38.000 0.025 0.000 1.410 164 I HN 0.443 nan 8.210 nan 0.000 0.505 165 S N 5.929 121.652 115.700 0.040 0.000 2.614 165 S HA 0.273 4.744 4.470 0.000 0.000 0.265 165 S C 1.325 175.956 174.600 0.051 0.000 1.303 165 S CA -0.531 57.694 58.200 0.041 0.000 1.000 165 S CB 1.096 64.320 63.200 0.039 0.000 0.935 165 S HN 0.621 nan 8.310 nan 0.000 0.551 166 R N 1.060 121.590 120.500 0.050 0.000 2.091 166 R HA -0.101 4.239 4.340 0.000 0.000 0.238 166 R C 1.927 178.268 176.300 0.067 0.000 1.136 166 R CA 2.314 58.449 56.100 0.059 0.000 0.959 166 R CB -1.114 29.216 30.300 0.049 0.000 0.856 166 R HN 0.899 nan 8.270 nan 0.000 0.437 167 E N 0.094 120.329 120.200 0.058 0.000 2.051 167 E HA -0.232 4.118 4.350 0.000 0.000 0.192 167 E C 2.156 178.803 176.600 0.079 0.000 0.991 167 E CA 1.555 57.993 56.400 0.062 0.000 0.799 167 E CB -0.129 29.601 29.700 0.051 0.000 0.748 167 E HN 0.530 nan 8.360 nan 0.000 0.449 168 Q N 0.572 120.416 119.800 0.074 0.000 2.135 168 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 168 Q C 2.206 178.278 176.000 0.120 0.000 0.981 168 Q CA 1.378 57.231 55.803 0.085 0.000 0.856 168 Q CB -0.075 28.697 28.738 0.057 0.000 0.902 168 Q HN 0.346 nan 8.270 nan 0.000 0.425 169 Q N 0.259 120.126 119.800 0.113 0.000 2.079 169 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 169 Q C 1.549 177.671 176.000 0.204 0.000 0.974 169 Q CA 1.196 57.092 55.803 0.155 0.000 0.840 169 Q CB 0.097 28.914 28.738 0.131 0.000 0.898 169 Q HN 0.338 nan 8.270 nan 0.000 0.430 170 D N 0.465 120.956 120.400 0.152 0.000 2.144 170 D HA -0.122 4.518 4.640 0.000 0.000 0.199 170 D C 1.726 178.114 176.300 0.146 0.000 0.984 170 D CA 1.273 55.356 54.000 0.139 0.000 0.834 170 D CB -0.195 40.663 40.800 0.097 0.000 0.955 170 D HN 0.262 nan 8.370 nan 0.000 0.465 171 A N 0.252 123.161 122.820 0.147 0.000 1.877 171 A HA -0.179 4.141 4.320 0.000 0.000 0.216 171 A C 2.110 179.798 177.584 0.173 0.000 1.186 171 A CA 0.995 53.115 52.037 0.139 0.000 0.620 171 A CB -1.024 18.053 19.000 0.129 0.000 0.822 171 A HN 0.244 nan 8.150 nan 0.000 0.443 172 F N 0.966 120.957 119.950 0.068 0.000 2.126 172 F HA -0.109 4.418 4.527 0.000 0.000 0.299 172 F C 2.538 178.385 175.800 0.080 0.000 1.096 172 F CA 1.097 59.137 58.000 0.067 0.000 1.255 172 F CB -0.458 38.580 39.000 0.063 0.000 0.997 172 F HN 0.252 nan 8.300 nan 0.000 0.479 173 A N -0.407 122.517 122.820 0.174 0.000 1.902 173 A HA -0.123 4.197 4.320 0.000 0.000 0.217 173 A C 2.340 180.005 177.584 0.134 0.000 1.181 173 A CA 1.880 53.995 52.037 0.129 0.000 0.623 173 A CB -1.367 17.761 19.000 0.214 0.000 0.818 173 A HN 0.241 nan 8.150 nan 0.000 0.443 174 V N 0.425 120.409 119.914 0.116 0.000 2.332 174 V HA -0.284 3.836 4.120 0.000 0.000 0.248 174 V C 2.703 178.833 176.094 0.060 0.000 1.055 174 V CA 2.366 64.725 62.300 0.099 0.000 1.038 174 V CB -0.829 31.034 31.823 0.067 0.000 0.651 174 V HN 0.719 nan 8.190 nan 0.000 0.450 175 R N -0.193 120.302 120.500 -0.010 0.000 2.081 175 R HA -0.181 4.159 4.340 0.000 0.000 0.235 175 R C 2.555 178.789 176.300 -0.109 0.000 1.131 175 R CA 1.974 58.038 56.100 -0.060 0.000 0.960 175 R CB -0.469 29.765 30.300 -0.110 0.000 0.856 175 R HN 0.470 nan 8.270 nan 0.000 0.436 176 S N -0.149 115.420 115.700 -0.218 0.000 2.348 176 S HA -0.172 4.298 4.470 0.000 0.000 0.221 176 S C 1.887 176.408 174.600 -0.132 0.000 1.033 176 S CA 1.118 59.168 58.200 -0.250 0.000 1.010 176 S CB -0.342 62.640 63.200 -0.363 0.000 0.891 176 S HN 0.531 nan 8.310 nan 0.000 0.442 177 H N 0.867 119.926 119.070 -0.019 0.000 2.353 177 H HA -0.075 4.482 4.556 0.000 0.000 0.300 177 H C 2.430 177.794 175.328 0.060 0.000 1.090 177 H CA 1.707 57.772 56.048 0.029 0.000 1.327 177 H CB -0.602 29.167 29.762 0.012 0.000 1.383 177 H HN 0.602 nan 8.280 nan 0.000 0.508 178 Q N 0.999 120.894 119.800 0.158 0.000 2.045 178 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 178 Q C 2.354 178.423 176.000 0.114 0.000 0.991 178 Q CA 1.414 57.290 55.803 0.123 0.000 0.851 178 Q CB -0.111 28.671 28.738 0.072 0.000 0.911 178 Q HN 0.416 nan 8.270 nan 0.000 0.418 179 L N 0.058 121.318 121.223 0.063 0.000 2.217 179 L HA -0.089 4.251 4.340 0.000 0.000 0.211 179 L C 2.559 179.468 176.870 0.065 0.000 1.107 179 L CA 0.716 55.584 54.840 0.047 0.000 0.783 179 L CB -0.522 41.554 42.059 0.028 0.000 0.919 179 L HN 0.313 nan 8.230 nan 0.000 0.442 180 A N -0.457 122.434 122.820 0.120 0.000 1.897 180 A HA -0.262 4.058 4.320 0.000 0.000 0.215 180 A C 2.112 179.829 177.584 0.222 0.000 1.181 180 A CA 1.624 53.794 52.037 0.220 0.000 0.620 180 A CB -0.680 18.438 19.000 0.195 0.000 0.821 180 A HN 0.476 nan 8.150 nan 0.000 0.443 181 H N 0.006 119.136 119.070 0.101 0.000 2.357 181 H HA -0.058 4.498 4.556 0.000 0.000 0.301 181 H C 2.004 177.341 175.328 0.016 0.000 1.082 181 H CA 2.131 58.224 56.048 0.076 0.000 1.342 181 H CB -0.110 29.690 29.762 0.064 0.000 1.389 181 H HN 0.450 nan 8.280 nan 0.000 0.511 182 K N -0.128 120.222 120.400 -0.083 0.000 2.026 182 K HA -0.132 4.188 4.320 0.000 0.000 0.208 182 K C 2.321 178.762 176.600 -0.265 0.000 1.048 182 K CA 1.190 57.369 56.287 -0.180 0.000 0.929 182 K CB -0.345 32.111 32.500 -0.073 0.000 0.713 182 K HN 0.350 nan 8.250 nan 0.000 0.439 183 A N 0.542 123.170 122.820 -0.320 0.000 1.940 183 A HA -0.156 4.164 4.320 0.000 0.000 0.219 183 A C 2.180 179.464 177.584 -0.500 0.000 1.176 183 A CA 2.235 53.884 52.037 -0.648 0.000 0.631 183 A CB -1.018 17.282 19.000 -1.166 0.000 0.814 183 A HN 0.451 nan 8.150 nan 0.000 0.446 184 T N -0.250 114.186 114.554 -0.196 0.000 2.643 184 T HA -0.136 4.214 4.350 0.000 0.000 0.264 184 T C 1.906 176.543 174.700 -0.106 0.000 1.045 184 T CA 1.747 63.861 62.100 0.023 0.000 1.155 184 T CB -0.592 68.360 68.868 0.140 0.000 0.863 184 T HN 0.153 nan 8.240 nan 0.000 0.420 185 V N 1.553 121.326 119.914 -0.235 0.000 2.324 185 V HA -0.176 3.944 4.120 0.000 0.000 0.250 185 V C 2.136 178.130 176.094 -0.165 0.000 1.060 185 V CA 1.746 63.909 62.300 -0.229 0.000 1.042 185 V CB -0.618 30.995 31.823 -0.349 0.000 0.650 185 V HN 0.568 nan 8.190 nan 0.000 0.450 186 E N -0.350 119.734 120.200 -0.193 0.000 2.494 186 E HA 0.235 4.585 4.350 0.000 0.000 0.193 186 E C 1.506 178.014 176.600 -0.153 0.000 1.074 186 E CA 0.451 56.753 56.400 -0.164 0.000 0.867 186 E CB -0.024 29.567 29.700 -0.181 0.000 0.924 186 E HN 0.657 nan 8.360 nan 0.000 0.502 187 G N 2.113 110.830 108.800 -0.138 0.000 2.198 187 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 187 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 187 G C 0.917 175.737 174.900 -0.133 0.000 1.025 187 G CA 0.419 45.465 45.100 -0.089 0.000 0.769 187 G HN 0.143 nan 8.290 nan 0.000 0.507 188 K N -0.738 119.480 120.400 -0.304 0.000 2.365 188 K HA 0.158 4.478 4.320 0.000 0.000 0.199 188 K C 1.537 177.953 176.600 -0.307 0.000 1.045 188 K CA 0.642 56.670 56.287 -0.432 0.000 0.962 188 K CB -0.058 31.875 32.500 -0.946 0.000 0.759 188 K HN 0.608 nan 8.250 nan 0.000 0.469 189 F N 0.410 120.311 119.950 -0.082 0.000 2.664 189 F HA 0.167 4.694 4.527 0.000 0.000 0.303 189 F C 2.071 177.880 175.800 0.014 0.000 1.092 189 F CA -0.358 57.642 58.000 0.000 0.000 1.305 189 F CB 0.402 39.409 39.000 0.011 0.000 1.054 189 F HN -0.111 nan 8.300 nan 0.000 0.565 190 K N 0.686 121.175 120.400 0.149 0.000 2.097 190 K HA -0.167 4.153 4.320 0.000 0.000 0.206 190 K C 1.230 177.880 176.600 0.083 0.000 1.049 190 K CA 1.577 57.922 56.287 0.097 0.000 0.933 190 K CB 0.037 32.565 32.500 0.046 0.000 0.717 190 K HN 0.172 nan 8.250 nan 0.000 0.442 191 D N 0.317 120.771 120.400 0.089 0.000 2.162 191 D HA -0.147 4.493 4.640 0.000 0.000 0.203 191 D C 1.763 178.107 176.300 0.073 0.000 0.967 191 D CA 1.199 55.243 54.000 0.074 0.000 0.840 191 D CB 0.112 40.958 40.800 0.075 0.000 0.972 191 D HN 0.552 nan 8.370 nan 0.000 0.482 192 E N 0.522 120.795 120.200 0.122 0.000 2.190 192 E HA -0.011 4.339 4.350 0.000 0.000 0.191 192 E C 0.874 177.425 176.600 -0.082 0.000 0.978 192 E CA 0.095 56.525 56.400 0.049 0.000 0.839 192 E CB 0.083 29.952 29.700 0.282 0.000 0.787 192 E HN 0.152 nan 8.360 nan 0.000 0.473 193 I N 2.848 123.421 120.570 0.005 0.000 2.517 193 I HA 0.031 4.202 4.170 0.000 0.000 0.285 193 I C -0.027 176.077 176.117 -0.021 0.000 1.106 193 I CA -0.380 60.903 61.300 -0.029 0.000 1.402 193 I CB 0.657 38.668 38.000 0.019 0.000 1.399 193 I HN 0.152 nan 8.210 nan 0.000 0.535 194 I N 9.383 129.928 120.570 -0.042 0.000 2.301 194 I HA 0.278 4.448 4.170 0.000 0.000 0.292 194 I C -2.010 174.142 176.117 0.058 0.000 1.046 194 I CA -2.554 58.742 61.300 -0.007 0.000 1.282 194 I CB 0.390 38.367 38.000 -0.038 0.000 1.409 194 I HN 0.167 nan 8.210 nan 0.000 0.484 195 P HA 0.150 nan 4.420 nan 0.000 0.265 195 P C -0.351 177.044 177.300 0.158 0.000 1.187 195 P CA 0.202 63.361 63.100 0.099 0.000 0.766 195 P CB 0.654 32.401 31.700 0.079 0.000 0.820 196 M N 1.290 120.967 119.600 0.128 0.000 2.520 196 M HA 0.233 4.713 4.480 0.000 0.000 0.280 196 M C -1.449 174.875 176.300 0.041 0.000 1.232 196 M CA -0.693 54.652 55.300 0.076 0.000 0.892 196 M CB 2.029 34.689 32.600 0.101 0.000 1.728 196 M HN 0.204 nan 8.290 nan 0.000 0.475 197 Q N 1.455 121.205 119.800 -0.083 0.000 2.327 197 Q HA 0.598 4.938 4.340 0.000 0.000 0.254 197 Q C -0.121 175.828 176.000 -0.086 0.000 0.952 197 Q CA 0.200 55.957 55.803 -0.076 0.000 0.884 197 Q CB 1.509 30.155 28.738 -0.152 0.000 1.224 197 Q HN 0.853 nan 8.270 nan 0.000 0.422 198 G N 1.029 109.771 108.800 -0.097 0.000 2.682 198 G HA2 0.538 4.498 3.960 0.000 0.000 0.303 198 G HA3 0.538 4.498 3.960 0.000 0.000 0.303 198 G C -2.024 172.656 174.900 -0.367 0.000 1.341 198 G CA -0.529 44.417 45.100 -0.256 0.000 0.784 198 G HN 0.468 nan 8.290 nan 0.000 0.497 199 Y N 0.299 120.669 120.300 0.117 0.000 2.499 199 Y HA 0.488 5.038 4.550 0.000 0.000 0.347 199 Y C -0.090 175.957 175.900 0.246 0.000 0.987 199 Y CA -0.807 57.420 58.100 0.211 0.000 1.044 199 Y CB 2.267 40.795 38.460 0.115 0.000 1.245 199 Y HN 0.758 nan 8.280 nan 0.000 0.461 200 D N -0.398 120.251 120.400 0.415 0.000 2.506 200 D HA 0.157 4.797 4.640 0.000 0.000 0.272 200 D C 0.505 176.889 176.300 0.140 0.000 1.214 200 D CA -0.540 53.632 54.000 0.286 0.000 1.067 200 D CB 0.610 41.511 40.800 0.169 0.000 1.117 200 D HN 0.523 nan 8.370 nan 0.000 0.578 201 E N -0.585 119.647 120.200 0.055 0.000 2.219 201 E HA -0.185 4.165 4.350 0.000 0.000 0.198 201 E C 0.871 177.450 176.600 -0.036 0.000 0.998 201 E CA 1.219 57.621 56.400 0.003 0.000 0.818 201 E CB -0.441 29.245 29.700 -0.023 0.000 0.741 201 E HN 0.357 nan 8.360 nan 0.000 0.477 202 N N -0.546 118.080 118.700 -0.124 0.000 2.336 202 N HA 0.086 4.826 4.740 0.000 0.000 0.189 202 N C 0.860 176.415 175.510 0.075 0.000 1.113 202 N CA 0.834 53.775 53.050 -0.183 0.000 0.858 202 N CB 1.180 39.245 38.487 -0.703 0.000 0.970 202 N HN 0.340 nan 8.380 nan 0.000 0.471 203 G N 0.584 109.493 108.800 0.183 0.000 2.157 203 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 203 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 203 G C -0.168 175.085 174.900 0.589 0.000 0.979 203 G CA -0.403 44.877 45.100 0.300 0.000 0.650 203 G HN 0.171 nan 8.290 nan 0.000 0.529 204 F N 0.273 120.358 119.950 0.225 0.000 2.495 204 F HA 0.553 5.080 4.527 0.000 0.000 0.365 204 F C 0.800 176.724 175.800 0.208 0.000 1.090 204 F CA -1.583 56.528 58.000 0.186 0.000 1.235 204 F CB 0.877 39.935 39.000 0.096 0.000 1.119 204 F HN 0.133 nan 8.300 nan 0.000 0.562 205 L N 6.012 127.402 121.223 0.278 0.000 2.331 205 L HA 0.426 4.766 4.340 0.000 0.000 0.278 205 L C -0.249 176.605 176.870 -0.026 0.000 1.106 205 L CA -0.024 54.806 54.840 -0.016 0.000 0.824 205 L CB 0.017 42.072 42.059 -0.007 0.000 1.142 205 L HN 0.801 nan 8.230 nan 0.000 0.443 206 K N 3.979 124.328 120.400 -0.085 0.000 2.680 206 K HA 0.451 4.771 4.320 0.000 0.000 0.295 206 K C -1.530 175.022 176.600 -0.081 0.000 1.052 206 K CA -0.952 55.280 56.287 -0.092 0.000 0.863 206 K CB 0.645 33.062 32.500 -0.139 0.000 1.549 206 K HN 0.472 nan 8.250 nan 0.000 0.391 207 I N 1.243 121.740 120.570 -0.122 0.000 2.385 207 I HA 0.366 4.536 4.170 0.000 0.000 0.294 207 I C -0.948 175.084 176.117 -0.141 0.000 0.988 207 I CA -0.856 60.421 61.300 -0.038 0.000 1.265 207 I CB 0.721 38.711 38.000 -0.017 0.000 1.388 207 I HN 0.374 nan 8.210 nan 0.000 0.480 208 F N 3.668 123.561 119.950 -0.095 0.000 2.495 208 F HA 0.274 4.801 4.527 0.000 0.000 0.327 208 F C 0.382 176.110 175.800 -0.119 0.000 1.103 208 F CA -0.805 57.095 58.000 -0.168 0.000 0.949 208 F CB 1.377 40.156 39.000 -0.369 0.000 1.142 208 F HN 0.471 nan 8.300 nan 0.000 0.457 209 D N 0.491 120.954 120.400 0.105 0.000 2.620 209 D HA 0.121 4.761 4.640 0.000 0.000 0.260 209 D C -0.879 175.526 176.300 0.176 0.000 1.367 209 D CA -0.086 53.985 54.000 0.118 0.000 0.805 209 D CB -0.448 40.428 40.800 0.126 0.000 1.096 209 D HN 0.372 nan 8.370 nan 0.000 0.488 210 Y N -1.959 118.409 120.300 0.112 0.000 2.615 210 Y HA 0.625 5.175 4.550 0.000 0.000 0.341 210 Y C -1.306 174.637 175.900 0.072 0.000 1.089 210 Y CA -1.414 56.741 58.100 0.090 0.000 1.049 210 Y CB 0.913 39.431 38.460 0.097 0.000 1.296 210 Y HN -0.339 nan 8.280 nan 0.000 0.470 211 D N 2.402 122.877 120.400 0.126 0.000 2.339 211 D HA 0.121 4.761 4.640 0.000 0.000 0.241 211 D C 0.221 176.617 176.300 0.159 0.000 1.183 211 D CA -0.015 53.993 54.000 0.014 0.000 0.859 211 D CB 1.695 42.478 40.800 -0.029 0.000 1.067 211 D HN 0.826 nan 8.370 nan 0.000 0.484 212 E N 0.720 120.933 120.200 0.023 0.000 2.160 212 E HA -0.178 4.172 4.350 0.000 0.000 0.195 212 E C 1.896 178.567 176.600 0.117 0.000 0.991 212 E CA 1.350 57.834 56.400 0.141 0.000 0.810 212 E CB 0.071 29.763 29.700 -0.014 0.000 0.742 212 E HN 0.557 nan 8.360 nan 0.000 0.466 213 T N 0.288 114.876 114.554 0.056 0.000 2.737 213 T HA -0.174 4.176 4.350 0.000 0.000 0.269 213 T C 1.181 175.968 174.700 0.146 0.000 1.040 213 T CA 0.586 62.728 62.100 0.068 0.000 1.142 213 T CB -0.679 68.204 68.868 0.025 0.000 0.861 213 T HN 0.016 nan 8.240 nan 0.000 0.456 214 I N 1.947 122.621 120.570 0.173 0.000 2.775 214 I HA 0.097 4.267 4.170 0.000 0.000 0.290 214 I C 0.775 177.029 176.117 0.229 0.000 1.203 214 I CA 0.380 61.834 61.300 0.257 0.000 1.433 214 I CB 0.187 38.337 38.000 0.250 0.000 1.354 214 I HN 0.150 nan 8.210 nan 0.000 0.579 215 R N 6.744 127.408 120.500 0.272 0.000 2.443 215 R HA 0.252 4.592 4.340 0.000 0.000 0.287 215 R C -2.073 174.148 176.300 -0.131 0.000 1.425 215 R CA -1.445 54.628 56.100 -0.046 0.000 1.300 215 R CB 1.185 31.331 30.300 -0.256 0.000 1.129 215 R HN 0.358 nan 8.270 nan 0.000 0.577 216 P HA -0.182 nan 4.420 nan 0.000 0.221 216 P C 0.553 177.741 177.300 -0.186 0.000 1.145 216 P CA 1.115 64.066 63.100 -0.248 0.000 0.795 216 P CB 0.208 31.538 31.700 -0.616 0.000 0.775 217 D N -2.017 118.284 120.400 -0.164 0.000 2.324 217 D HA -0.032 4.608 4.640 0.000 0.000 0.235 217 D C -0.245 175.981 176.300 -0.123 0.000 1.095 217 D CA 0.348 54.273 54.000 -0.124 0.000 0.871 217 D CB -0.926 39.812 40.800 -0.102 0.000 0.906 217 D HN 0.033 nan 8.370 nan 0.000 0.522 218 T N 1.297 115.750 114.554 -0.169 0.000 2.737 218 T HA 0.337 4.687 4.350 0.000 0.000 0.296 218 T C 0.464 175.120 174.700 -0.072 0.000 0.922 218 T CA -0.134 61.863 62.100 -0.171 0.000 1.079 218 T CB 1.035 69.687 68.868 -0.360 0.000 0.892 218 T HN 0.343 nan 8.240 nan 0.000 0.514 219 T N 0.619 115.147 114.554 -0.044 0.000 2.888 219 T HA 0.541 4.891 4.350 0.000 0.000 0.288 219 T C 1.421 176.124 174.700 0.005 0.000 1.063 219 T CA -1.091 61.002 62.100 -0.012 0.000 1.010 219 T CB 0.917 69.777 68.868 -0.014 0.000 1.214 219 T HN 0.284 nan 8.240 nan 0.000 0.533 220 L N 0.174 121.408 121.223 0.018 0.000 2.079 220 L HA -0.090 4.250 4.340 0.000 0.000 0.210 220 L C 2.706 179.587 176.870 0.020 0.000 1.081 220 L CA 1.567 56.424 54.840 0.028 0.000 0.752 220 L CB -0.659 41.420 42.059 0.032 0.000 0.896 220 L HN 0.737 nan 8.230 nan 0.000 0.433 221 E N 0.063 120.269 120.200 0.010 0.000 2.051 221 E HA -0.185 4.165 4.350 0.000 0.000 0.192 221 E C 2.331 178.932 176.600 0.001 0.000 0.991 221 E CA 1.616 58.019 56.400 0.005 0.000 0.799 221 E CB -0.304 29.396 29.700 0.001 0.000 0.748 221 E HN 0.498 nan 8.360 nan 0.000 0.449 222 S N 0.514 116.209 115.700 -0.008 0.000 2.402 222 S HA -0.087 4.383 4.470 0.000 0.000 0.229 222 S C 1.997 176.593 174.600 -0.006 0.000 1.021 222 S CA 0.762 58.953 58.200 -0.015 0.000 0.974 222 S CB -0.392 62.788 63.200 -0.034 0.000 0.800 222 S HN 0.152 nan 8.310 nan 0.000 0.484 223 L N 1.019 122.245 121.223 0.005 0.000 2.179 223 L HA 0.133 4.473 4.340 0.000 0.000 0.208 223 L C 3.079 179.965 176.870 0.027 0.000 1.096 223 L CA 0.889 55.743 54.840 0.023 0.000 0.779 223 L CB -0.733 41.353 42.059 0.044 0.000 0.922 223 L HN 0.456 nan 8.230 nan 0.000 0.443 224 A N 0.178 123.012 122.820 0.023 0.000 2.067 224 A HA -0.058 4.262 4.320 0.000 0.000 0.219 224 A C 2.398 179.992 177.584 0.015 0.000 1.158 224 A CA 1.434 53.484 52.037 0.023 0.000 0.661 224 A CB -0.408 18.605 19.000 0.021 0.000 0.801 224 A HN 0.375 nan 8.150 nan 0.000 0.452 225 A N -0.615 122.211 122.820 0.009 0.000 2.167 225 A HA 0.362 4.682 4.320 0.000 0.000 0.214 225 A C 0.955 178.541 177.584 0.003 0.000 1.151 225 A CA -0.033 52.007 52.037 0.004 0.000 0.735 225 A CB -0.366 18.634 19.000 -0.001 0.000 0.802 225 A HN 0.447 nan 8.150 nan 0.000 0.467 226 L N 0.348 121.575 121.223 0.006 0.000 2.439 226 L HA 0.211 4.551 4.340 0.000 0.000 0.269 226 L C 0.116 176.987 176.870 0.001 0.000 1.179 226 L CA -0.163 54.678 54.840 0.003 0.000 0.828 226 L CB 0.617 42.683 42.059 0.011 0.000 1.106 226 L HN 0.185 nan 8.230 nan 0.000 0.467 227 K N 2.028 122.421 120.400 -0.012 0.000 2.123 227 K HA 0.442 4.762 4.320 0.000 0.000 0.248 227 K C -2.379 174.201 176.600 -0.032 0.000 0.969 227 K CA -1.802 54.475 56.287 -0.017 0.000 0.882 227 K CB 0.640 33.127 32.500 -0.022 0.000 1.080 227 K HN 0.272 nan 8.250 nan 0.000 0.441 228 P HA -0.095 nan 4.420 nan 0.000 0.265 228 P C -0.524 176.701 177.300 -0.125 0.000 1.187 228 P CA 0.263 63.340 63.100 -0.038 0.000 0.766 228 P CB 0.702 32.400 31.700 -0.004 0.000 0.820 229 A N 1.497 124.156 122.820 -0.269 0.000 2.197 229 A HA 0.181 4.501 4.320 0.000 0.000 0.210 229 A C 1.019 178.139 177.584 -0.774 0.000 1.180 229 A CA 0.584 52.261 52.037 -0.599 0.000 0.846 229 A CB -0.576 17.872 19.000 -0.919 0.000 0.884 229 A HN 0.542 nan 8.150 nan 0.000 0.487 230 F N -1.329 118.631 119.950 0.018 0.000 2.789 230 F HA 0.335 4.862 4.527 0.000 0.000 0.320 230 F C 0.567 176.364 175.800 -0.005 0.000 1.079 230 F CA -0.312 57.689 58.000 0.002 0.000 1.205 230 F CB 0.724 39.707 39.000 -0.028 0.000 1.046 230 F HN 0.121 nan 8.300 nan 0.000 0.586 231 N N 1.042 119.818 118.700 0.127 0.000 2.648 231 N HA 0.244 4.984 4.740 0.000 0.000 0.261 231 N C -2.455 173.078 175.510 0.037 0.000 1.138 231 N CA -1.678 51.418 53.050 0.076 0.000 0.804 231 N CB 1.566 40.097 38.487 0.072 0.000 1.237 231 N HN -0.177 nan 8.380 nan 0.000 0.532 232 P HA -0.108 nan 4.420 nan 0.000 0.216 232 P C 0.010 177.317 177.300 0.012 0.000 1.154 232 P CA 1.760 64.866 63.100 0.010 0.000 0.865 232 P CB 0.275 31.981 31.700 0.009 0.000 0.789 233 K N -0.098 120.311 120.400 0.016 0.000 2.291 233 K HA 0.587 4.907 4.320 0.000 0.000 0.242 233 K C 0.858 177.468 176.600 0.016 0.000 1.098 233 K CA -0.060 56.235 56.287 0.014 0.000 1.036 233 K CB -0.686 31.821 32.500 0.012 0.000 1.655 233 K HN 0.301 nan 8.250 nan 0.000 0.432 234 G N 0.358 109.168 108.800 0.017 0.000 2.231 234 G HA2 -0.075 3.885 3.960 0.000 0.000 0.206 234 G HA3 -0.075 3.885 3.960 0.000 0.000 0.206 234 G C 0.845 175.760 174.900 0.025 0.000 0.996 234 G CA 0.146 45.257 45.100 0.018 0.000 0.645 234 G HN 1.514 nan 8.290 nan 0.000 0.498 235 G N 0.123 108.941 108.800 0.031 0.000 2.559 235 G HA2 0.484 4.444 3.960 0.000 0.000 0.235 235 G HA3 0.484 4.444 3.960 0.000 0.000 0.235 235 G C 1.100 176.027 174.900 0.045 0.000 1.266 235 G CA 1.390 46.517 45.100 0.045 0.000 0.847 235 G HN 1.301 nan 8.290 nan 0.000 0.583 236 T N -2.181 112.407 114.554 0.056 0.000 2.959 236 T HA 0.191 4.541 4.350 0.000 0.000 0.254 236 T C 0.619 175.370 174.700 0.085 0.000 1.003 236 T CA -0.040 62.095 62.100 0.059 0.000 0.950 236 T CB 0.188 69.087 68.868 0.052 0.000 1.090 236 T HN 0.246 nan 8.240 nan 0.000 0.503 237 V N 3.826 123.808 119.914 0.114 0.000 2.530 237 V HA 0.585 4.705 4.120 0.000 0.000 0.282 237 V C 0.799 176.985 176.094 0.153 0.000 1.048 237 V CA -0.129 62.279 62.300 0.181 0.000 0.997 237 V CB 0.798 32.766 31.823 0.242 0.000 0.987 237 V HN 0.760 nan 8.190 nan 0.000 0.477 238 T N 1.563 116.208 114.554 0.152 0.000 2.858 238 T HA 0.684 5.034 4.350 0.000 0.000 0.285 238 T C 1.039 175.806 174.700 0.111 0.000 1.052 238 T CA -0.046 62.091 62.100 0.061 0.000 1.009 238 T CB 1.927 70.825 68.868 0.050 0.000 1.241 238 T HN 0.630 nan 8.240 nan 0.000 0.542 239 A N 0.160 123.004 122.820 0.040 0.000 1.972 239 A HA 0.225 4.545 4.320 0.000 0.000 0.219 239 A C 2.298 179.958 177.584 0.128 0.000 1.169 239 A CA 1.809 53.894 52.037 0.081 0.000 0.635 239 A CB -1.580 17.436 19.000 0.027 0.000 0.810 239 A HN 1.175 nan 8.150 nan 0.000 0.446 240 G N -0.841 108.027 108.800 0.113 0.000 2.534 240 G HA2 -0.015 3.945 3.960 0.000 0.000 0.217 240 G HA3 -0.015 3.945 3.960 0.000 0.000 0.217 240 G C 1.270 176.284 174.900 0.191 0.000 1.128 240 G CA 1.634 46.815 45.100 0.135 0.000 0.784 240 G HN 0.763 nan 8.290 nan 0.000 0.542 241 T N -2.737 111.945 114.554 0.214 0.000 3.215 241 T HA 0.515 4.865 4.350 0.000 0.000 0.271 241 T C 0.398 175.288 174.700 0.316 0.000 1.012 241 T CA -0.337 61.918 62.100 0.258 0.000 0.899 241 T CB 0.637 69.655 68.868 0.251 0.000 1.089 241 T HN -0.034 nan 8.240 nan 0.000 0.552 242 S N 2.021 117.894 115.700 0.287 0.000 2.568 242 S HA 0.671 5.141 4.470 0.000 0.000 0.302 242 S C 0.124 174.760 174.600 0.059 0.000 1.082 242 S CA -0.824 57.522 58.200 0.242 0.000 1.009 242 S CB 1.767 65.243 63.200 0.460 0.000 1.069 242 S HN 0.690 nan 8.310 nan 0.000 0.500 243 S N 2.075 117.700 115.700 -0.124 0.000 2.573 243 S HA 0.193 4.663 4.470 0.000 0.000 0.277 243 S C -0.122 174.492 174.600 0.024 0.000 1.346 243 S CA -0.506 57.669 58.200 -0.042 0.000 1.034 243 S CB 0.018 63.193 63.200 -0.042 0.000 0.879 243 S HN 0.681 nan 8.310 nan 0.000 0.528 244 Q N 0.635 120.453 119.800 0.030 0.000 2.317 244 Q HA 0.429 4.769 4.340 0.000 0.000 0.229 244 Q C -0.389 175.594 176.000 -0.029 0.000 0.984 244 Q CA -0.436 55.379 55.803 0.021 0.000 0.911 244 Q CB 0.829 29.579 28.738 0.019 0.000 1.217 244 Q HN 0.676 nan 8.270 nan 0.000 0.501 245 I N 2.236 122.778 120.570 -0.046 0.000 2.294 245 I HA 0.127 4.297 4.170 0.000 0.000 0.295 245 I C -0.351 175.683 176.117 -0.138 0.000 1.098 245 I CA 0.101 61.331 61.300 -0.116 0.000 1.277 245 I CB 0.329 38.287 38.000 -0.071 0.000 1.434 245 I HN 0.520 nan 8.210 nan 0.000 0.498 246 T N 3.645 118.084 114.554 -0.191 0.000 2.926 246 T HA 0.397 4.747 4.350 0.000 0.000 0.289 246 T C -0.765 173.782 174.700 -0.254 0.000 1.054 246 T CA -0.791 61.199 62.100 -0.184 0.000 1.015 246 T CB 1.851 70.639 68.868 -0.132 0.000 1.167 246 T HN 0.275 nan 8.240 nan 0.000 0.526 247 D N 0.625 120.874 120.400 -0.250 0.000 2.408 247 D HA 0.639 5.279 4.640 0.000 0.000 0.243 247 D C -0.065 176.106 176.300 -0.215 0.000 1.075 247 D CA -0.135 53.649 54.000 -0.360 0.000 0.832 247 D CB 1.726 42.158 40.800 -0.614 0.000 1.162 247 D HN 0.840 nan 8.370 nan 0.000 0.515 248 G N -0.258 108.413 108.800 -0.216 0.000 2.601 248 G HA2 0.671 4.632 3.960 0.000 0.000 0.291 248 G HA3 0.671 4.632 3.960 0.000 0.000 0.291 248 G C -1.838 172.996 174.900 -0.109 0.000 1.456 248 G CA -0.648 44.353 45.100 -0.166 0.000 0.804 248 G HN 0.530 nan 8.290 nan 0.000 0.499 249 A N -0.189 122.585 122.820 -0.076 0.000 2.498 249 A HA 0.969 5.289 4.320 0.000 0.000 0.298 249 A C -0.073 177.486 177.584 -0.041 0.000 1.075 249 A CA 0.089 52.118 52.037 -0.013 0.000 0.714 249 A CB 1.789 20.868 19.000 0.131 0.000 1.299 249 A HN 2.165 nan 8.150 nan 0.000 0.407 250 S N -0.633 115.003 115.700 -0.105 0.000 2.599 250 S HA 0.813 5.283 4.470 0.000 0.000 0.287 250 S C -0.696 173.832 174.600 -0.119 0.000 1.105 250 S CA -0.663 57.491 58.200 -0.077 0.000 0.899 250 S CB 1.220 64.448 63.200 0.047 0.000 1.100 250 S HN 2.041 nan 8.310 nan 0.000 0.482 251 C N 2.654 121.942 119.300 -0.020 0.000 3.082 251 C HA 0.820 5.280 4.460 0.000 0.000 0.324 251 C C -1.488 173.609 174.990 0.178 0.000 1.210 251 C CA -0.432 58.648 59.018 0.104 0.000 1.366 251 C CB 0.820 28.695 27.740 0.224 0.000 1.756 251 C HN 1.058 nan 8.230 nan 0.000 0.485 252 M N 4.582 124.317 119.600 0.225 0.000 2.484 252 M HA 0.555 5.035 4.480 0.000 0.000 0.289 252 M C -1.288 175.136 176.300 0.206 0.000 1.206 252 M CA -0.367 55.076 55.300 0.238 0.000 0.892 252 M CB 2.166 34.910 32.600 0.240 0.000 1.712 252 M HN 0.545 nan 8.290 nan 0.000 0.462 253 I N 2.947 123.621 120.570 0.175 0.000 2.339 253 I HA 0.512 4.682 4.170 0.000 0.000 0.290 253 I C -0.961 175.255 176.117 0.165 0.000 0.994 253 I CA -0.812 60.585 61.300 0.160 0.000 1.191 253 I CB 1.445 39.516 38.000 0.119 0.000 1.343 253 I HN 0.301 nan 8.210 nan 0.000 0.458 254 V N 7.497 127.528 119.914 0.194 0.000 2.656 254 V HA 0.640 4.760 4.120 0.000 0.000 0.307 254 V C -0.142 176.081 176.094 0.215 0.000 1.051 254 V CA -0.624 61.786 62.300 0.183 0.000 0.893 254 V CB 1.863 33.784 31.823 0.163 0.000 0.999 254 V HN 0.819 nan 8.190 nan 0.000 0.426 255 M N 1.894 121.594 119.600 0.167 0.000 2.682 255 M HA 0.649 5.129 4.480 0.000 0.000 0.272 255 M C -0.301 176.073 176.300 0.123 0.000 1.232 255 M CA -0.598 54.806 55.300 0.174 0.000 0.849 255 M CB 2.224 34.907 32.600 0.138 0.000 1.695 255 M HN 0.583 nan 8.290 nan 0.000 0.481 256 S N 1.084 116.856 115.700 0.121 0.000 2.566 256 S HA 0.394 4.864 4.470 0.000 0.000 0.280 256 S C 1.077 175.718 174.600 0.067 0.000 1.343 256 S CA 0.036 58.287 58.200 0.084 0.000 1.036 256 S CB 0.961 64.210 63.200 0.082 0.000 0.866 256 S HN 1.011 nan 8.310 nan 0.000 0.526 257 A N 1.393 124.245 122.820 0.053 0.000 1.902 257 A HA -0.119 4.201 4.320 0.000 0.000 0.217 257 A C 2.263 179.871 177.584 0.041 0.000 1.181 257 A CA 1.819 53.883 52.037 0.045 0.000 0.623 257 A CB -1.186 17.837 19.000 0.037 0.000 0.818 257 A HN 0.887 nan 8.150 nan 0.000 0.443 258 Q N -0.094 119.729 119.800 0.039 0.000 2.077 258 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 258 Q C 2.168 178.189 176.000 0.035 0.000 0.989 258 Q CA 2.373 58.196 55.803 0.034 0.000 0.853 258 Q CB -0.332 28.426 28.738 0.033 0.000 0.907 258 Q HN 0.510 nan 8.270 nan 0.000 0.418 259 R N -0.265 120.261 120.500 0.043 0.000 2.096 259 R HA 0.042 4.382 4.340 0.000 0.000 0.235 259 R C 1.980 178.304 176.300 0.040 0.000 1.127 259 R CA 1.573 57.698 56.100 0.042 0.000 0.968 259 R CB -0.885 29.446 30.300 0.053 0.000 0.861 259 R HN 0.339 nan 8.270 nan 0.000 0.440 260 A N 0.351 123.198 122.820 0.045 0.000 1.930 260 A HA -0.144 4.176 4.320 0.000 0.000 0.217 260 A C 1.998 179.601 177.584 0.032 0.000 1.175 260 A CA 1.539 53.601 52.037 0.042 0.000 0.627 260 A CB -0.375 18.653 19.000 0.047 0.000 0.815 260 A HN 0.331 nan 8.150 nan 0.000 0.443 261 K N -0.279 120.138 120.400 0.030 0.000 1.985 261 K HA -0.158 4.163 4.320 0.000 0.000 0.210 261 K C 1.675 178.288 176.600 0.021 0.000 1.047 261 K CA 1.586 57.887 56.287 0.024 0.000 0.932 261 K CB -0.272 32.242 32.500 0.022 0.000 0.716 261 K HN 0.417 nan 8.250 nan 0.000 0.439 262 D N 1.060 121.473 120.400 0.022 0.000 2.103 262 D HA -0.198 4.442 4.640 0.000 0.000 0.190 262 D C 1.829 178.140 176.300 0.017 0.000 0.997 262 D CA 1.263 55.274 54.000 0.018 0.000 0.833 262 D CB -0.362 40.449 40.800 0.019 0.000 0.961 262 D HN 0.162 nan 8.370 nan 0.000 0.447 263 L N 0.052 121.287 121.223 0.020 0.000 2.549 263 L HA 0.018 4.358 4.340 0.000 0.000 0.230 263 L C 1.223 178.104 176.870 0.018 0.000 1.162 263 L CA 0.463 55.315 54.840 0.019 0.000 0.834 263 L CB -0.723 41.349 42.059 0.023 0.000 0.947 263 L HN 0.127 nan 8.230 nan 0.000 0.452 264 G N 1.707 110.518 108.800 0.018 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 -0.020 174.891 174.900 0.017 0.000 1.040 264 G CA 0.525 45.634 45.100 0.016 0.000 1.004 264 G HN 0.444 nan 8.290 nan 0.000 0.509 265 L N -2.697 118.539 121.223 0.021 0.000 2.362 265 L HA 0.916 5.256 4.340 0.000 0.000 0.275 265 L C -0.070 176.815 176.870 0.025 0.000 0.998 265 L CA -1.543 53.311 54.840 0.023 0.000 0.820 265 L CB 1.925 44.001 42.059 0.027 0.000 1.270 265 L HN 0.020 nan 8.230 nan 0.000 0.415 266 E N 4.051 124.264 120.200 0.021 0.000 2.265 266 E HA 0.324 4.674 4.350 0.000 0.000 0.272 266 E C -2.270 174.345 176.600 0.025 0.000 1.067 266 E CA -1.327 55.085 56.400 0.019 0.000 0.900 266 E CB 0.608 30.316 29.700 0.013 0.000 1.017 266 E HN 0.468 nan 8.360 nan 0.000 0.431 267 P HA -0.053 nan 4.420 nan 0.000 0.266 267 P C 0.139 177.455 177.300 0.027 0.000 1.195 267 P CA -0.241 62.881 63.100 0.036 0.000 0.768 267 P CB 0.590 32.313 31.700 0.039 0.000 0.838 268 L N 2.408 123.650 121.223 0.031 0.000 2.240 268 L HA 0.302 4.642 4.340 0.000 0.000 0.211 268 L C 0.598 177.465 176.870 -0.005 0.000 1.106 268 L CA 1.448 56.294 54.840 0.011 0.000 0.793 268 L CB -0.707 41.363 42.059 0.018 0.000 0.927 268 L HN 0.560 nan 8.230 nan 0.000 0.446 269 A N -2.634 120.203 122.820 0.029 0.000 2.452 269 A HA 0.584 4.904 4.320 0.000 0.000 0.294 269 A C -1.631 176.028 177.584 0.125 0.000 1.010 269 A CA -0.279 51.796 52.037 0.062 0.000 0.613 269 A CB 0.361 19.388 19.000 0.045 0.000 1.363 269 A HN -0.200 nan 8.150 nan 0.000 0.463 270 V N 0.689 120.700 119.914 0.161 0.000 2.876 270 V HA 0.505 4.625 4.120 0.000 0.000 0.312 270 V C -0.367 175.827 176.094 0.166 0.000 1.085 270 V CA -0.438 61.948 62.300 0.143 0.000 0.945 270 V CB 1.893 33.765 31.823 0.082 0.000 1.017 270 V HN 0.731 nan 8.190 nan 0.000 0.428 271 I N 4.110 124.728 120.570 0.079 0.000 2.441 271 I HA 0.372 4.542 4.170 0.000 0.000 0.287 271 I C 0.996 177.073 176.117 -0.067 0.000 1.049 271 I CA -0.293 60.957 61.300 -0.084 0.000 1.381 271 I CB 1.002 38.917 38.000 -0.142 0.000 1.409 271 I HN 0.592 nan 8.210 nan 0.000 0.523 272 R N 3.002 123.445 120.500 -0.095 0.000 2.316 272 R HA 0.230 4.570 4.340 0.000 0.000 0.201 272 R C -0.057 176.181 176.300 -0.103 0.000 0.888 272 R CA 0.236 56.311 56.100 -0.042 0.000 1.041 272 R CB 0.270 30.604 30.300 0.056 0.000 1.115 272 R HN 0.787 nan 8.270 nan 0.000 0.559 273 S N -0.895 114.698 115.700 -0.177 0.000 2.565 273 S HA 0.638 5.108 4.470 0.000 0.000 0.274 273 S C -0.802 173.629 174.600 -0.280 0.000 1.144 273 S CA -0.945 57.138 58.200 -0.194 0.000 0.849 273 S CB 1.854 64.967 63.200 -0.146 0.000 1.103 273 S HN -0.032 nan 8.310 nan 0.000 0.455 274 M N 1.267 120.677 119.600 -0.317 0.000 2.550 274 M HA 0.900 5.380 4.480 0.000 0.000 0.292 274 M C -0.907 175.229 176.300 -0.273 0.000 1.221 274 M CA -0.593 54.416 55.300 -0.485 0.000 0.873 274 M CB 2.542 34.515 32.600 -1.045 0.000 1.727 274 M HN 1.309 nan 8.290 nan 0.000 0.459 275 A N 1.039 123.783 122.820 -0.126 0.000 2.583 275 A HA 0.752 5.072 4.320 0.000 0.000 0.298 275 A C -1.517 176.098 177.584 0.052 0.000 1.055 275 A CA -0.791 51.224 52.037 -0.035 0.000 0.714 275 A CB 1.135 20.105 19.000 -0.050 0.000 1.277 275 A HN 0.939 nan 8.150 nan 0.000 0.406 276 V N -1.671 118.263 119.914 0.034 0.000 3.046 276 V HA 1.078 5.198 4.120 0.000 0.000 0.316 276 V C 0.075 176.176 176.094 0.011 0.000 1.104 276 V CA -0.372 61.949 62.300 0.034 0.000 1.006 276 V CB 1.223 33.070 31.823 0.041 0.000 1.058 276 V HN 2.701 nan 8.190 nan 0.000 0.440 277 A N 0.495 123.320 122.820 0.008 0.000 2.597 277 A HA 0.938 5.258 4.320 0.000 0.000 0.292 277 A C -0.342 177.249 177.584 0.011 0.000 1.057 277 A CA -0.147 51.894 52.037 0.007 0.000 0.674 277 A CB 1.205 20.207 19.000 0.004 0.000 1.278 277 A HN 2.074 nan 8.150 nan 0.000 0.416 278 G N -0.713 108.097 108.800 0.016 0.000 2.432 278 G HA2 0.839 4.799 3.960 0.000 0.000 0.331 278 G HA3 0.839 4.799 3.960 0.000 0.000 0.331 278 G C -0.371 174.551 174.900 0.038 0.000 1.170 278 G CA -0.026 45.087 45.100 0.021 0.000 0.943 278 G HN 2.109 nan 8.290 nan 0.000 0.483 279 V N -2.154 117.787 119.914 0.044 0.000 3.182 279 V HA 0.603 4.723 4.120 0.000 0.000 0.308 279 V C -1.011 175.107 176.094 0.040 0.000 1.240 279 V CA -1.375 60.962 62.300 0.062 0.000 1.063 279 V CB 1.802 33.694 31.823 0.114 0.000 1.076 279 V HN 0.562 nan 8.190 nan 0.000 0.446 280 D N 1.875 122.294 120.400 0.031 0.000 2.455 280 D HA 0.227 4.867 4.640 0.000 0.000 0.241 280 D C -1.801 174.510 176.300 0.018 0.000 1.138 280 D CA -1.017 52.994 54.000 0.018 0.000 0.877 280 D CB 1.643 42.446 40.800 0.005 0.000 1.187 280 D HN 0.406 nan 8.370 nan 0.000 0.451 281 P HA -0.195 nan 4.420 nan 0.000 0.216 281 P C 1.173 178.474 177.300 0.001 0.000 1.153 281 P CA 1.799 64.904 63.100 0.008 0.000 0.858 281 P CB 0.170 31.875 31.700 0.008 0.000 0.789 282 A N -0.067 122.751 122.820 -0.003 0.000 1.986 282 A HA -0.160 4.160 4.320 0.000 0.000 0.220 282 A C 1.666 179.239 177.584 -0.018 0.000 1.171 282 A CA 1.711 53.738 52.037 -0.016 0.000 0.640 282 A CB -1.423 17.567 19.000 -0.017 0.000 0.811 282 A HN 0.410 nan 8.150 nan 0.000 0.451 283 I N -3.332 117.238 120.570 -0.001 0.000 3.158 283 I HA 0.311 4.481 4.170 0.000 0.000 0.344 283 I C 1.094 177.247 176.117 0.060 0.000 1.459 283 I CA -0.230 61.080 61.300 0.017 0.000 0.956 283 I CB 0.300 38.300 38.000 -0.001 0.000 1.793 283 I HN 0.235 nan 8.210 nan 0.000 0.522 284 M N 0.694 120.319 119.600 0.042 0.000 2.144 284 M HA 0.061 4.541 4.480 0.000 0.000 0.260 284 M C 1.875 178.219 176.300 0.073 0.000 1.067 284 M CA 2.293 57.624 55.300 0.052 0.000 1.095 284 M CB -1.634 30.984 32.600 0.030 0.000 1.365 284 M HN 0.266 nan 8.290 nan 0.000 0.406 285 G N -1.225 107.624 108.800 0.082 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 1.337 176.284 174.900 0.079 0.000 1.107 285 G CA 0.790 45.941 45.100 0.085 0.000 0.747 285 G HN 0.660 nan 8.290 nan 0.000 0.567 286 Y N 1.793 122.076 120.300 -0.029 0.000 2.546 286 Y HA 0.225 4.775 4.550 0.000 0.000 0.287 286 Y C 2.484 178.370 175.900 -0.023 0.000 1.158 286 Y CA 0.052 58.129 58.100 -0.038 0.000 1.307 286 Y CB -0.096 38.354 38.460 -0.016 0.000 1.036 286 Y HN 0.114 nan 8.280 nan 0.000 0.532 287 G N 1.346 110.170 108.800 0.039 0.000 2.505 287 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 287 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 287 G C -0.520 174.329 174.900 -0.085 0.000 1.145 287 G CA 0.997 46.094 45.100 -0.005 0.000 0.761 287 G HN 0.347 nan 8.290 nan 0.000 0.571 288 P HA -0.115 nan 4.420 nan 0.000 0.216 288 P C 2.335 179.523 177.300 -0.186 0.000 1.150 288 P CA 1.613 64.629 63.100 -0.140 0.000 0.843 288 P CB -0.204 31.413 31.700 -0.139 0.000 0.787 289 V N -1.259 118.452 119.914 -0.339 0.000 2.307 289 V HA -0.061 4.059 4.120 0.000 0.000 0.245 289 V C -0.771 175.226 176.094 -0.161 0.000 1.045 289 V CA 2.205 64.316 62.300 -0.315 0.000 1.024 289 V CB -2.248 29.233 31.823 -0.569 0.000 0.651 289 V HN 0.113 nan 8.190 nan 0.000 0.449 290 P HA -0.010 nan 4.420 nan 0.000 0.216 290 P C 1.958 179.237 177.300 -0.035 0.000 1.153 290 P CA 2.282 65.366 63.100 -0.027 0.000 0.848 290 P CB -0.316 31.397 31.700 0.022 0.000 0.787 291 A N -0.919 121.875 122.820 -0.044 0.000 1.898 291 A HA -0.161 4.159 4.320 0.000 0.000 0.216 291 A C 2.239 179.798 177.584 -0.041 0.000 1.181 291 A CA 2.308 54.326 52.037 -0.032 0.000 0.620 291 A CB -1.887 17.099 19.000 -0.023 0.000 0.819 291 A HN 0.133 nan 8.150 nan 0.000 0.442 292 T N 0.014 114.534 114.554 -0.057 0.000 2.788 292 T HA -0.170 4.181 4.350 0.000 0.000 0.268 292 T C 2.068 176.734 174.700 -0.057 0.000 1.044 292 T CA 1.745 63.811 62.100 -0.056 0.000 1.139 292 T CB -0.245 68.582 68.868 -0.068 0.000 0.867 292 T HN 0.612 nan 8.240 nan 0.000 0.454 293 Q N 0.508 120.275 119.800 -0.056 0.000 2.084 293 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 293 Q C 2.414 178.386 176.000 -0.047 0.000 0.978 293 Q CA 1.248 57.022 55.803 -0.048 0.000 0.844 293 Q CB -0.127 28.590 28.738 -0.036 0.000 0.898 293 Q HN 0.401 nan 8.270 nan 0.000 0.426 294 K N 0.216 120.590 120.400 -0.042 0.000 2.097 294 K HA -0.130 4.190 4.320 0.000 0.000 0.206 294 K C 1.974 178.539 176.600 -0.059 0.000 1.049 294 K CA 1.096 57.357 56.287 -0.044 0.000 0.933 294 K CB -0.072 32.406 32.500 -0.036 0.000 0.717 294 K HN 0.170 nan 8.250 nan 0.000 0.442 295 A N 1.122 123.905 122.820 -0.063 0.000 1.897 295 A HA -0.071 4.249 4.320 0.000 0.000 0.215 295 A C 2.063 179.593 177.584 -0.089 0.000 1.181 295 A CA 0.942 52.929 52.037 -0.082 0.000 0.620 295 A CB -0.471 18.482 19.000 -0.077 0.000 0.821 295 A HN 0.276 nan 8.150 nan 0.000 0.443 296 L N -0.688 120.486 121.223 -0.081 0.000 2.046 296 L HA -0.193 4.147 4.340 0.000 0.000 0.208 296 L C 2.642 179.456 176.870 -0.094 0.000 1.077 296 L CA 1.926 56.709 54.840 -0.095 0.000 0.747 296 L CB -0.411 41.597 42.059 -0.085 0.000 0.896 296 L HN 0.475 nan 8.230 nan 0.000 0.432 297 K N 0.399 120.753 120.400 -0.076 0.000 2.057 297 K HA -0.179 4.141 4.320 0.000 0.000 0.207 297 K C 2.250 178.807 176.600 -0.072 0.000 1.049 297 K CA 1.279 57.525 56.287 -0.068 0.000 0.931 297 K CB 0.046 32.514 32.500 -0.053 0.000 0.714 297 K HN 0.155 nan 8.250 nan 0.000 0.440 298 R N -0.428 120.026 120.500 -0.076 0.000 2.148 298 R HA -0.037 4.303 4.340 0.000 0.000 0.227 298 R C 1.999 178.247 176.300 -0.086 0.000 1.103 298 R CA 1.079 57.132 56.100 -0.078 0.000 0.983 298 R CB -0.080 30.167 30.300 -0.088 0.000 0.874 298 R HN 0.202 nan 8.270 nan 0.000 0.451 299 A N -0.057 122.702 122.820 -0.102 0.000 2.218 299 A HA 0.200 4.520 4.320 0.000 0.000 0.209 299 A C 1.380 178.887 177.584 -0.128 0.000 1.168 299 A CA 0.663 52.631 52.037 -0.115 0.000 0.804 299 A CB -0.061 18.854 19.000 -0.142 0.000 0.834 299 A HN 0.405 nan 8.150 nan 0.000 0.482 300 G N -1.018 107.715 108.800 -0.112 0.000 2.198 300 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 300 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 300 G C 0.023 174.836 174.900 -0.145 0.000 1.025 300 G CA 0.777 45.813 45.100 -0.105 0.000 0.769 300 G HN 0.488 nan 8.290 nan 0.000 0.507 301 L N -1.039 120.077 121.223 -0.179 0.000 2.271 301 L HA 0.663 5.003 4.340 0.000 0.000 0.265 301 L C 0.008 176.786 176.870 -0.154 0.000 1.013 301 L CA -1.450 53.256 54.840 -0.224 0.000 0.820 301 L CB 1.371 43.211 42.059 -0.366 0.000 1.352 301 L HN -0.001 nan 8.230 nan 0.000 0.443 302 N N 0.152 118.765 118.700 -0.144 0.000 2.362 302 N HA 0.269 5.010 4.740 0.000 0.000 0.299 302 N C 0.369 175.823 175.510 -0.095 0.000 1.170 302 N CA -0.711 52.280 53.050 -0.098 0.000 0.825 302 N CB 1.833 40.275 38.487 -0.075 0.000 1.299 302 N HN 0.590 nan 8.380 nan 0.000 0.502 303 M N 1.772 121.329 119.600 -0.071 0.000 2.195 303 M HA -0.127 4.353 4.480 0.000 0.000 0.260 303 M C 1.512 177.777 176.300 -0.057 0.000 1.066 303 M CA 1.605 56.869 55.300 -0.060 0.000 1.089 303 M CB -0.505 32.066 32.600 -0.048 0.000 1.377 303 M HN 0.748 nan 8.290 nan 0.000 0.411 304 A N -0.632 122.155 122.820 -0.056 0.000 2.015 304 A HA -0.129 4.191 4.320 0.000 0.000 0.219 304 A C 1.773 179.329 177.584 -0.046 0.000 1.163 304 A CA 1.741 53.749 52.037 -0.048 0.000 0.646 304 A CB -0.835 18.141 19.000 -0.040 0.000 0.806 304 A HN 0.597 nan 8.150 nan 0.000 0.448 305 D N -0.124 120.238 120.400 -0.064 0.000 2.312 305 D HA 0.016 4.656 4.640 0.000 0.000 0.211 305 D C 0.495 176.805 176.300 0.017 0.000 0.964 305 D CA 0.494 54.463 54.000 -0.052 0.000 0.877 305 D CB -0.040 40.647 40.800 -0.187 0.000 0.924 305 D HN 0.417 nan 8.370 nan 0.000 0.515 306 I N 2.130 122.693 120.570 -0.013 0.000 2.396 306 I HA -0.030 4.140 4.170 0.000 0.000 0.289 306 I C 1.082 177.183 176.117 -0.026 0.000 1.056 306 I CA -0.196 61.130 61.300 0.044 0.000 1.365 306 I CB 1.121 39.131 38.000 0.016 0.000 1.407 306 I HN -0.262 nan 8.210 nan 0.000 0.509 307 D N 5.737 126.126 120.400 -0.018 0.000 2.183 307 D HA 0.060 4.700 4.640 0.000 0.000 0.205 307 D C -0.131 175.678 176.300 -0.817 0.000 0.962 307 D CA 1.482 55.279 54.000 -0.337 0.000 0.849 307 D CB 0.304 41.008 40.800 -0.161 0.000 0.978 307 D HN 0.241 nan 8.370 nan 0.000 0.488 308 F N -0.137 119.838 119.950 0.042 0.000 2.578 308 F HA 0.478 5.005 4.527 0.000 0.000 0.311 308 F C -0.230 175.581 175.800 0.020 0.000 1.094 308 F CA -0.908 57.098 58.000 0.010 0.000 0.923 308 F CB 2.206 41.191 39.000 -0.025 0.000 1.230 308 F HN -0.382 nan 8.300 nan 0.000 0.450 309 I N 2.183 122.853 120.570 0.167 0.000 2.545 309 I HA 0.397 4.567 4.170 0.000 0.000 0.292 309 I C -0.957 175.212 176.117 0.087 0.000 1.040 309 I CA -0.779 60.583 61.300 0.103 0.000 1.068 309 I CB 2.123 40.157 38.000 0.056 0.000 1.251 309 I HN 0.426 nan 8.210 nan 0.000 0.424 310 E N 5.702 125.941 120.200 0.066 0.000 2.182 310 E HA 0.398 4.748 4.350 0.000 0.000 0.258 310 E C -1.508 175.113 176.600 0.034 0.000 0.879 310 E CA -0.750 55.675 56.400 0.040 0.000 0.754 310 E CB 2.480 32.187 29.700 0.011 0.000 1.162 310 E HN 0.288 nan 8.360 nan 0.000 0.419 311 L N 3.951 125.198 121.223 0.039 0.000 2.325 311 L HA 0.430 4.770 4.340 0.000 0.000 0.281 311 L C -0.429 176.450 176.870 0.015 0.000 1.004 311 L CA -0.621 54.232 54.840 0.021 0.000 0.823 311 L CB 1.305 43.382 42.059 0.030 0.000 1.236 311 L HN 0.208 nan 8.230 nan 0.000 0.415 312 N N 2.990 121.670 118.700 -0.034 0.000 2.454 312 N HA 0.012 4.752 4.740 0.000 0.000 0.260 312 N C -0.604 174.867 175.510 -0.066 0.000 1.218 312 N CA 0.434 53.433 53.050 -0.086 0.000 0.904 312 N CB 0.531 38.906 38.487 -0.186 0.000 1.065 312 N HN 0.624 nan 8.380 nan 0.000 0.462 313 E N 2.751 122.928 120.200 -0.039 0.000 1.964 313 E HA 0.193 4.543 4.350 0.000 0.000 0.264 313 E C 0.367 176.916 176.600 -0.085 0.000 1.120 313 E CA -0.440 55.987 56.400 0.045 0.000 1.061 313 E CB 0.283 30.076 29.700 0.155 0.000 1.190 313 E HN 0.654 nan 8.360 nan 0.000 0.459 314 A N 2.898 125.622 122.820 -0.160 0.000 1.873 314 A HA -0.011 4.309 4.320 0.000 0.000 0.215 314 A C 0.322 177.522 177.584 -0.641 0.000 1.186 314 A CA 1.119 52.938 52.037 -0.363 0.000 0.616 314 A CB 0.104 18.980 19.000 -0.206 0.000 0.823 314 A HN 0.426 nan 8.150 nan 0.000 0.442 315 F N -4.425 115.566 119.950 0.069 0.000 2.628 315 F HA 0.557 5.084 4.527 0.000 0.000 0.309 315 F C 0.917 176.750 175.800 0.055 0.000 1.108 315 F CA -0.527 57.529 58.000 0.092 0.000 0.971 315 F CB 1.395 40.433 39.000 0.063 0.000 1.279 315 F HN 0.054 nan 8.300 nan 0.000 0.441 316 A N 1.636 124.628 122.820 0.287 0.000 1.940 316 A HA 0.023 4.343 4.320 0.000 0.000 0.219 316 A C 2.162 179.728 177.584 -0.030 0.000 1.176 316 A CA 2.032 54.125 52.037 0.093 0.000 0.631 316 A CB -0.989 18.155 19.000 0.240 0.000 0.814 316 A HN 0.946 nan 8.150 nan 0.000 0.446 317 A N -0.243 122.633 122.820 0.094 0.000 2.076 317 A HA -0.138 4.182 4.320 0.000 0.000 0.220 317 A C 2.020 179.598 177.584 -0.009 0.000 1.160 317 A CA 1.964 54.018 52.037 0.029 0.000 0.653 317 A CB -0.353 18.662 19.000 0.024 0.000 0.801 317 A HN 0.758 nan 8.150 nan 0.000 0.455 318 Q N -1.729 118.094 119.800 0.038 0.000 2.402 318 Q HA 0.540 4.880 4.340 0.000 0.000 0.231 318 Q C 1.708 177.660 176.000 -0.081 0.000 0.888 318 Q CA 1.032 56.837 55.803 0.004 0.000 0.938 318 Q CB -0.595 28.207 28.738 0.106 0.000 1.086 318 Q HN 0.296 nan 8.270 nan 0.000 0.543 319 A N 1.579 124.318 122.820 -0.135 0.000 1.855 319 A HA -0.008 4.312 4.320 0.000 0.000 0.215 319 A C 2.112 179.497 177.584 -0.332 0.000 1.191 319 A CA 1.319 53.209 52.037 -0.245 0.000 0.613 319 A CB -0.874 17.907 19.000 -0.366 0.000 0.829 319 A HN 0.342 nan 8.150 nan 0.000 0.442 320 L N -0.442 120.521 121.223 -0.433 0.000 2.012 320 L HA -0.152 4.188 4.340 0.000 0.000 0.210 320 L C -0.459 176.298 176.870 -0.189 0.000 1.073 320 L CA 1.730 56.376 54.840 -0.324 0.000 0.748 320 L CB -1.425 40.468 42.059 -0.277 0.000 0.891 320 L HN 0.250 nan 8.230 nan 0.000 0.431 321 P HA -0.121 nan 4.420 nan 0.000 0.216 321 P C 1.957 179.136 177.300 -0.203 0.000 1.153 321 P CA 1.065 64.004 63.100 -0.269 0.000 0.848 321 P CB 0.086 31.457 31.700 -0.548 0.000 0.787 322 V N -0.465 119.328 119.914 -0.201 0.000 2.295 322 V HA -0.229 3.891 4.120 0.000 0.000 0.246 322 V C 2.433 178.436 176.094 -0.152 0.000 1.049 322 V CA 1.653 63.821 62.300 -0.220 0.000 1.024 322 V CB -1.236 30.461 31.823 -0.210 0.000 0.648 322 V HN 0.073 nan 8.190 nan 0.000 0.447 323 L N -0.312 120.837 121.223 -0.122 0.000 2.046 323 L HA -0.232 4.108 4.340 0.000 0.000 0.208 323 L C 2.585 179.427 176.870 -0.046 0.000 1.077 323 L CA 1.998 56.794 54.840 -0.074 0.000 0.747 323 L CB -0.595 41.428 42.059 -0.061 0.000 0.896 323 L HN 0.322 nan 8.230 nan 0.000 0.432 324 K N 0.324 120.702 120.400 -0.038 0.000 2.002 324 K HA -0.210 4.110 4.320 0.000 0.000 0.209 324 K C 1.596 178.211 176.600 0.024 0.000 1.048 324 K CA 2.035 58.326 56.287 0.007 0.000 0.930 324 K CB -0.006 32.518 32.500 0.040 0.000 0.714 324 K HN 0.167 nan 8.250 nan 0.000 0.438 325 D N 0.534 120.956 120.400 0.036 0.000 2.264 325 D HA -0.097 4.543 4.640 0.000 0.000 0.208 325 D C 1.509 177.805 176.300 -0.007 0.000 0.966 325 D CA 0.724 54.762 54.000 0.063 0.000 0.864 325 D CB 0.110 41.008 40.800 0.163 0.000 0.933 325 D HN 0.229 nan 8.370 nan 0.000 0.499 326 L N -0.116 121.076 121.223 -0.050 0.000 2.554 326 L HA 0.074 4.414 4.340 0.000 0.000 0.226 326 L C 0.298 177.149 176.870 -0.032 0.000 1.137 326 L CA 0.235 55.040 54.840 -0.058 0.000 0.863 326 L CB -0.119 41.894 42.059 -0.076 0.000 0.985 326 L HN -0.019 nan 8.230 nan 0.000 0.451 327 K N -0.447 119.944 120.400 -0.016 0.000 3.161 327 K HA -0.137 4.183 4.320 0.000 0.000 0.270 327 K C 0.241 176.833 176.600 -0.013 0.000 1.115 327 K CA 0.546 56.828 56.287 -0.008 0.000 0.789 327 K CB -1.774 30.721 32.500 -0.008 0.000 1.256 327 K HN 0.345 nan 8.250 nan 0.000 0.492 328 V N -3.728 116.178 119.914 -0.013 0.000 3.329 328 V HA 0.167 4.287 4.120 0.000 0.000 0.317 328 V C 1.340 177.435 176.094 0.001 0.000 1.495 328 V CA -0.254 62.039 62.300 -0.012 0.000 1.105 328 V CB 0.307 32.119 31.823 -0.019 0.000 0.985 328 V HN 0.321 nan 8.190 nan 0.000 0.475 329 L N 1.858 123.084 121.223 0.005 0.000 2.083 329 L HA -0.118 4.222 4.340 0.000 0.000 0.209 329 L C 2.529 179.416 176.870 0.028 0.000 1.083 329 L CA 2.690 57.540 54.840 0.017 0.000 0.752 329 L CB -0.092 41.974 42.059 0.012 0.000 0.899 329 L HN 0.682 nan 8.230 nan 0.000 0.433 330 D N -0.916 119.495 120.400 0.019 0.000 2.371 330 D HA -0.165 4.475 4.640 0.000 0.000 0.221 330 D C 1.114 177.424 176.300 0.016 0.000 0.986 330 D CA 0.540 54.552 54.000 0.020 0.000 0.899 330 D CB -0.024 40.784 40.800 0.013 0.000 0.902 330 D HN 0.339 nan 8.370 nan 0.000 0.530 331 K N 0.018 120.424 120.400 0.010 0.000 2.358 331 K HA 0.171 4.491 4.320 0.000 0.000 0.200 331 K C 1.818 178.426 176.600 0.015 0.000 1.030 331 K CA -0.350 55.936 56.287 -0.001 0.000 1.097 331 K CB 0.380 32.865 32.500 -0.025 0.000 0.862 331 K HN 0.192 nan 8.250 nan 0.000 0.534 332 M N 1.763 121.388 119.600 0.040 0.000 2.226 332 M HA -0.253 4.227 4.480 0.000 0.000 0.257 332 M C 1.262 177.606 176.300 0.073 0.000 1.070 332 M CA 1.876 57.220 55.300 0.073 0.000 1.087 332 M CB -0.173 32.494 32.600 0.113 0.000 1.278 332 M HN 0.152 nan 8.290 nan 0.000 0.426 333 N N -0.041 118.699 118.700 0.065 0.000 2.520 333 N HA -0.153 4.587 4.740 0.000 0.000 0.185 333 N C 1.372 176.919 175.510 0.062 0.000 1.068 333 N CA 0.951 54.038 53.050 0.061 0.000 0.911 333 N CB -0.166 38.353 38.487 0.053 0.000 0.961 333 N HN 0.583 nan 8.380 nan 0.000 0.446 334 E N 0.874 121.101 120.200 0.045 0.000 2.276 334 E HA -0.031 4.319 4.350 0.000 0.000 0.193 334 E C 0.686 177.304 176.600 0.030 0.000 0.983 334 E CA 0.615 57.035 56.400 0.033 0.000 0.861 334 E CB 0.370 30.062 29.700 -0.013 0.000 0.817 334 E HN 0.383 nan 8.360 nan 0.000 0.485 335 K N -1.129 119.285 120.400 0.023 0.000 2.614 335 K HA 0.215 4.535 4.320 0.000 0.000 0.198 335 K C -0.541 176.130 176.600 0.118 0.000 1.338 335 K CA -0.156 56.148 56.287 0.028 0.000 1.066 335 K CB 1.087 33.413 32.500 -0.290 0.000 1.119 335 K HN -0.179 nan 8.250 nan 0.000 0.609 336 V N 2.869 122.843 119.914 0.099 0.000 2.398 336 V HA 0.198 4.318 4.120 0.000 0.000 0.286 336 V C -0.406 175.744 176.094 0.092 0.000 1.026 336 V CA -0.859 61.502 62.300 0.101 0.000 0.868 336 V CB 1.042 32.930 31.823 0.109 0.000 0.982 336 V HN 0.403 nan 8.190 nan 0.000 0.443 337 N N 3.529 122.273 118.700 0.073 0.000 2.698 337 N HA -0.207 4.533 4.740 0.000 0.000 0.258 337 N C 0.796 176.320 175.510 0.023 0.000 0.978 337 N CA 0.538 53.612 53.050 0.041 0.000 0.777 337 N CB -0.842 37.672 38.487 0.044 0.000 0.907 337 N HN 0.692 nan 8.380 nan 0.000 0.543 338 L N -0.898 120.320 121.223 -0.008 0.000 2.265 338 L HA -0.163 4.177 4.340 0.000 0.000 0.215 338 L C 1.048 177.986 176.870 0.114 0.000 1.117 338 L CA 1.115 55.955 54.840 -0.000 0.000 0.782 338 L CB -0.244 41.771 42.059 -0.072 0.000 0.914 338 L HN 0.385 nan 8.230 nan 0.000 0.441 339 H N -0.400 118.655 119.070 -0.024 0.000 2.487 339 H HA 0.451 5.007 4.556 0.000 0.000 0.290 339 H C 0.883 176.276 175.328 0.108 0.000 1.081 339 H CA 0.098 56.113 56.048 -0.056 0.000 1.116 339 H CB -0.022 29.637 29.762 -0.171 0.000 1.560 339 H HN 0.283 nan 8.280 nan 0.000 0.548 340 G N -0.838 108.053 108.800 0.151 0.000 2.661 340 G HA2 0.169 4.129 3.960 0.000 0.000 0.685 340 G HA3 0.169 4.129 3.960 0.000 0.000 0.685 340 G C 0.056 174.984 174.900 0.047 0.000 1.298 340 G CA -0.463 44.680 45.100 0.072 0.000 0.855 340 G HN 0.670 nan 8.290 nan 0.000 0.560 341 G N -2.134 106.640 108.800 -0.043 0.000 3.086 341 G HA2 0.824 4.784 3.960 0.000 0.000 0.282 341 G HA3 0.824 4.784 3.960 0.000 0.000 0.282 341 G C 1.150 176.016 174.900 -0.056 0.000 1.343 341 G CA 1.035 46.116 45.100 -0.032 0.000 0.895 341 G HN 2.063 nan 8.290 nan 0.000 0.557 342 A N -0.735 122.060 122.820 -0.042 0.000 2.076 342 A HA -0.000 4.320 4.320 0.000 0.000 0.220 342 A C 2.209 179.761 177.584 -0.054 0.000 1.160 342 A CA 1.451 53.461 52.037 -0.044 0.000 0.653 342 A CB -0.579 18.377 19.000 -0.073 0.000 0.801 342 A HN 0.508 nan 8.150 nan 0.000 0.455 343 I N -1.096 119.428 120.570 -0.077 0.000 2.394 343 I HA -0.225 3.945 4.170 0.000 0.000 0.251 343 I C 2.644 178.611 176.117 -0.250 0.000 1.136 343 I CA 1.125 62.373 61.300 -0.087 0.000 1.425 343 I CB -0.116 37.856 38.000 -0.047 0.000 1.079 343 I HN 0.388 nan 8.210 nan 0.000 0.425 344 A N -0.061 122.531 122.820 -0.379 0.000 2.035 344 A HA 0.230 4.550 4.320 0.000 0.000 0.208 344 A C 2.004 179.511 177.584 -0.128 0.000 1.206 344 A CA 0.151 51.890 52.037 -0.496 0.000 0.773 344 A CB -0.153 18.515 19.000 -0.554 0.000 0.878 344 A HN 0.297 nan 8.150 nan 0.000 0.469 345 L N -0.640 120.529 121.223 -0.090 0.000 2.529 345 L HA 0.351 4.691 4.340 0.000 0.000 0.223 345 L C 1.165 178.009 176.870 -0.043 0.000 1.113 345 L CA 0.508 55.315 54.840 -0.056 0.000 0.861 345 L CB -0.356 41.666 42.059 -0.062 0.000 1.012 345 L HN 0.549 nan 8.230 nan 0.000 0.461 346 G N 0.110 108.893 108.800 -0.027 0.000 2.712 346 G HA2 -0.262 3.699 3.960 0.000 0.000 0.686 346 G HA3 -0.262 3.699 3.960 0.000 0.000 0.686 346 G C -0.909 174.020 174.900 0.049 0.000 1.321 346 G CA -0.582 44.513 45.100 -0.008 0.000 0.813 346 G HN 0.361 nan 8.290 nan 0.000 0.599 347 H N 1.678 120.696 119.070 -0.086 0.000 2.423 347 H HA 0.581 5.137 4.556 0.000 0.000 0.237 347 H C -2.503 172.744 175.328 -0.135 0.000 1.391 347 H CA -2.378 53.636 56.048 -0.057 0.000 1.453 347 H CB 0.994 30.756 29.762 0.001 0.000 1.484 347 H HN 0.378 nan 8.280 nan 0.000 0.505 348 P HA 0.086 nan 4.420 nan 0.000 0.277 348 P C 0.797 177.954 177.300 -0.239 0.000 1.354 348 P CA -0.018 62.882 63.100 -0.335 0.000 0.891 348 P CB -0.102 31.484 31.700 -0.190 0.000 1.058 349 F N 2.038 121.756 119.950 -0.387 0.000 2.174 349 F HA -0.372 4.155 4.527 0.000 0.000 0.296 349 F C 2.695 178.426 175.800 -0.116 0.000 1.182 349 F CA 1.363 59.171 58.000 -0.320 0.000 1.265 349 F CB -1.631 37.237 39.000 -0.220 0.000 0.920 349 F HN 0.341 nan 8.300 nan 0.000 0.548 350 G N -1.134 107.744 108.800 0.130 0.000 2.545 350 G HA2 -0.409 3.551 3.960 0.000 0.000 0.222 350 G HA3 -0.409 3.551 3.960 0.000 0.000 0.222 350 G C 1.629 176.485 174.900 -0.073 0.000 1.126 350 G CA 1.247 46.360 45.100 0.022 0.000 0.754 350 G HN 0.643 nan 8.290 nan 0.000 0.583 351 C N 0.161 119.420 119.300 -0.068 0.000 2.467 351 C HA 0.157 4.617 4.460 0.000 0.000 0.279 351 C C 3.152 178.128 174.990 -0.023 0.000 1.347 351 C CA 1.328 60.287 59.018 -0.099 0.000 1.748 351 C CB -0.936 26.756 27.740 -0.081 0.000 1.977 351 C HN 0.342 nan 8.230 nan 0.000 0.501 352 S N 1.075 116.817 115.700 0.070 0.000 2.365 352 S HA -0.067 4.403 4.470 0.000 0.000 0.225 352 S C 2.074 176.700 174.600 0.043 0.000 1.039 352 S CA 1.810 60.079 58.200 0.114 0.000 1.033 352 S CB -1.090 62.295 63.200 0.310 0.000 0.887 352 S HN 0.866 nan 8.310 nan 0.000 0.447 353 G N 1.554 110.368 108.800 0.023 0.000 2.553 353 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 353 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 353 G C 1.561 176.441 174.900 -0.034 0.000 1.195 353 G CA 1.282 46.368 45.100 -0.023 0.000 0.779 353 G HN 0.643 nan 8.290 nan 0.000 0.577 354 A N -0.151 122.644 122.820 -0.042 0.000 1.968 354 A HA 0.112 4.432 4.320 0.000 0.000 0.217 354 A C 2.350 179.922 177.584 -0.019 0.000 1.169 354 A CA 1.578 53.602 52.037 -0.021 0.000 0.638 354 A CB -0.373 18.623 19.000 -0.006 0.000 0.812 354 A HN 0.311 nan 8.150 nan 0.000 0.446 355 R N 0.598 121.128 120.500 0.050 0.000 2.088 355 R HA -0.166 4.174 4.340 0.000 0.000 0.232 355 R C 2.188 178.453 176.300 -0.058 0.000 1.136 355 R CA 2.163 58.339 56.100 0.126 0.000 0.926 355 R CB -0.696 29.666 30.300 0.103 0.000 0.837 355 R HN 0.715 nan 8.270 nan 0.000 0.429 356 I N -1.120 119.418 120.570 -0.052 0.000 2.423 356 I HA -0.176 3.994 4.170 0.000 0.000 0.254 356 I C 1.841 177.858 176.117 -0.168 0.000 1.151 356 I CA 1.665 62.920 61.300 -0.075 0.000 1.421 356 I CB -0.335 37.644 38.000 -0.035 0.000 1.079 356 I HN -0.030 nan 8.210 nan 0.000 0.431 357 S N 1.622 117.196 115.700 -0.210 0.000 2.387 357 S HA 0.006 4.476 4.470 0.000 0.000 0.226 357 S C 2.079 176.277 174.600 -0.670 0.000 1.026 357 S CA 1.229 59.249 58.200 -0.301 0.000 0.972 357 S CB -0.668 62.465 63.200 -0.111 0.000 0.814 357 S HN 0.740 nan 8.310 nan 0.000 0.477 358 G N 1.493 109.652 108.800 -1.068 0.000 2.414 358 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 358 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 358 G C 1.449 175.740 174.900 -1.016 0.000 1.188 358 G CA 1.447 45.255 45.100 -2.153 0.000 0.783 358 G HN 0.476 nan 8.290 nan 0.000 0.537 359 T N 1.211 115.460 114.554 -0.509 0.000 2.803 359 T HA -0.149 4.201 4.350 0.000 0.000 0.269 359 T C 2.225 176.825 174.700 -0.166 0.000 1.052 359 T CA 1.238 63.294 62.100 -0.073 0.000 1.136 359 T CB -0.199 68.722 68.868 0.088 0.000 0.864 359 T HN 0.154 nan 8.240 nan 0.000 0.467 360 L N 1.124 122.192 121.223 -0.260 0.000 2.017 360 L HA 0.030 4.370 4.340 0.000 0.000 0.208 360 L C 2.146 178.850 176.870 -0.276 0.000 1.073 360 L CA 1.616 56.319 54.840 -0.230 0.000 0.745 360 L CB -0.784 41.157 42.059 -0.197 0.000 0.894 360 L HN 0.236 nan 8.230 nan 0.000 0.432 361 L N -0.177 120.812 121.223 -0.389 0.000 2.042 361 L HA -0.245 4.095 4.340 0.000 0.000 0.210 361 L C 2.350 179.100 176.870 -0.200 0.000 1.076 361 L CA 1.518 56.160 54.840 -0.330 0.000 0.749 361 L CB -0.966 40.854 42.059 -0.398 0.000 0.893 361 L HN 0.441 nan 8.230 nan 0.000 0.432 362 N N -0.304 118.308 118.700 -0.147 0.000 2.270 362 N HA -0.104 4.636 4.740 0.000 0.000 0.181 362 N C 1.881 177.311 175.510 -0.133 0.000 1.016 362 N CA 0.969 53.984 53.050 -0.059 0.000 0.870 362 N CB -0.019 38.515 38.487 0.079 0.000 0.979 362 N HN 0.142 nan 8.380 nan 0.000 0.431 363 V N 1.737 121.497 119.914 -0.256 0.000 2.358 363 V HA -0.160 3.960 4.120 0.000 0.000 0.246 363 V C 2.375 178.122 176.094 -0.578 0.000 1.047 363 V CA 1.251 63.267 62.300 -0.474 0.000 1.035 363 V CB -0.326 31.148 31.823 -0.582 0.000 0.658 363 V HN 0.262 nan 8.190 nan 0.000 0.452 364 M N -0.484 118.858 119.600 -0.430 0.000 2.117 364 M HA -0.208 4.273 4.480 0.000 0.000 0.262 364 M C 2.345 178.507 176.300 -0.230 0.000 1.065 364 M CA 1.920 57.016 55.300 -0.341 0.000 1.114 364 M CB -0.504 32.026 32.600 -0.118 0.000 1.361 364 M HN 0.221 nan 8.290 nan 0.000 0.408 365 K N 0.584 120.883 120.400 -0.168 0.000 2.026 365 K HA -0.209 4.111 4.320 0.000 0.000 0.208 365 K C 1.885 178.422 176.600 -0.105 0.000 1.048 365 K CA 1.622 57.846 56.287 -0.104 0.000 0.929 365 K CB -0.007 32.451 32.500 -0.069 0.000 0.713 365 K HN 0.384 nan 8.250 nan 0.000 0.439 366 Q N -0.207 119.514 119.800 -0.131 0.000 2.224 366 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 366 Q C 0.693 176.618 176.000 -0.126 0.000 0.970 366 Q CA 0.979 56.718 55.803 -0.106 0.000 0.865 366 Q CB 0.175 28.866 28.738 -0.077 0.000 0.922 366 Q HN 0.333 nan 8.270 nan 0.000 0.445 367 N N -0.793 117.773 118.700 -0.224 0.000 2.275 367 N HA 0.114 4.854 4.740 0.000 0.000 0.236 367 N C 0.051 175.548 175.510 -0.022 0.000 1.154 367 N CA 0.641 53.594 53.050 -0.162 0.000 0.866 367 N CB 1.533 39.808 38.487 -0.353 0.000 1.093 367 N HN 0.263 nan 8.380 nan 0.000 0.515 368 G N 0.889 109.670 108.800 -0.033 0.000 2.305 368 G HA2 -0.242 3.718 3.960 0.000 0.000 0.287 368 G HA3 -0.242 3.718 3.960 0.000 0.000 0.287 368 G C 0.524 175.487 174.900 0.105 0.000 1.036 368 G CA 0.291 45.407 45.100 0.027 0.000 0.887 368 G HN 0.502 nan 8.290 nan 0.000 0.505 369 G N -1.739 107.149 108.800 0.146 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 0.825 175.776 174.900 0.085 0.000 1.214 369 G CA 0.712 45.994 45.100 0.303 0.000 0.839 369 G HN 0.363 nan 8.290 nan 0.000 0.559 370 T N 0.245 114.811 114.554 0.021 0.000 3.045 370 T HA 0.227 4.577 4.350 0.000 0.000 0.239 370 T C -0.045 174.401 174.700 -0.423 0.000 1.008 370 T CA 0.598 62.549 62.100 -0.247 0.000 1.143 370 T CB 0.048 68.715 68.868 -0.334 0.000 0.894 370 T HN 0.302 nan 8.240 nan 0.000 0.451 371 F N 0.763 120.771 119.950 0.096 0.000 2.520 371 F HA 0.666 5.193 4.527 0.000 0.000 0.322 371 F C 0.594 176.471 175.800 0.129 0.000 1.103 371 F CA -1.007 57.050 58.000 0.095 0.000 0.926 371 F CB 2.102 41.130 39.000 0.047 0.000 1.154 371 F HN 0.081 nan 8.300 nan 0.000 0.453 372 G N 2.054 111.071 108.800 0.362 0.000 2.574 372 G HA2 0.675 4.635 3.960 0.000 0.000 0.299 372 G HA3 0.675 4.635 3.960 0.000 0.000 0.299 372 G C -2.471 172.605 174.900 0.294 0.000 1.298 372 G CA -0.772 44.508 45.100 0.300 0.000 0.952 372 G HN 0.557 nan 8.290 nan 0.000 0.477 373 L N 1.466 122.821 121.223 0.219 0.000 2.406 373 L HA 0.761 5.101 4.340 0.000 0.000 0.272 373 L C -0.072 176.893 176.870 0.159 0.000 0.980 373 L CA -0.596 54.345 54.840 0.168 0.000 0.831 373 L CB 2.140 44.248 42.059 0.081 0.000 1.253 373 L HN 0.644 nan 8.230 nan 0.000 0.406 374 S N 2.565 118.381 115.700 0.193 0.000 2.473 374 S HA 0.905 5.375 4.470 0.000 0.000 0.307 374 S C -0.357 174.293 174.600 0.082 0.000 1.094 374 S CA -0.437 57.846 58.200 0.140 0.000 1.070 374 S CB 1.762 65.083 63.200 0.200 0.000 1.019 374 S HN 0.874 nan 8.310 nan 0.000 0.480 375 T N 2.990 117.565 114.554 0.035 0.000 2.840 375 T HA 0.698 5.049 4.350 0.000 0.000 0.317 375 T C -1.390 173.298 174.700 -0.020 0.000 1.401 375 T CA -0.771 61.331 62.100 0.004 0.000 1.028 375 T CB 1.443 70.304 68.868 -0.012 0.000 1.317 375 T HN 1.142 nan 8.240 nan 0.000 0.495 376 M N 1.965 121.545 119.600 -0.033 0.000 2.603 376 M HA 0.626 5.106 4.480 0.000 0.000 0.275 376 M C -0.857 175.416 176.300 -0.045 0.000 1.226 376 M CA -1.039 54.230 55.300 -0.050 0.000 0.870 376 M CB 0.926 33.489 32.600 -0.061 0.000 1.716 376 M HN 0.799 nan 8.290 nan 0.000 0.482 377 C N 1.005 120.278 119.300 -0.045 0.000 2.443 377 C HA 0.880 5.340 4.460 0.000 0.000 0.369 377 C C 0.004 174.988 174.990 -0.011 0.000 1.241 377 C CA -0.621 58.384 59.018 -0.021 0.000 2.413 377 C CB 0.005 27.746 27.740 0.001 0.000 2.451 377 C HN 0.808 nan 8.230 nan 0.000 0.595 378 I N 1.661 122.229 120.570 -0.004 0.000 2.533 378 I HA 0.490 4.660 4.170 0.000 0.000 0.290 378 I C 1.026 177.132 176.117 -0.018 0.000 1.056 378 I CA -0.232 61.059 61.300 -0.015 0.000 1.057 378 I CB 1.589 39.576 38.000 -0.021 0.000 1.240 378 I HN 1.057 nan 8.210 nan 0.000 0.423 379 G N 5.972 114.745 108.800 -0.046 0.000 2.464 379 G HA2 0.217 4.177 3.960 0.000 0.000 0.231 379 G HA3 0.217 4.177 3.960 0.000 0.000 0.231 379 G C 0.617 175.495 174.900 -0.037 0.000 1.267 379 G CA -0.125 44.945 45.100 -0.049 0.000 0.863 379 G HN 0.724 nan 8.290 nan 0.000 0.559 380 L N 0.333 121.543 121.223 -0.022 0.000 4.140 380 L HA -0.181 4.159 4.340 0.000 0.000 0.406 380 L C 1.411 178.278 176.870 -0.004 0.000 1.175 380 L CA 1.625 56.457 54.840 -0.014 0.000 0.939 380 L CB -1.855 40.192 42.059 -0.021 0.000 2.105 380 L HN 2.346 nan 8.230 nan 0.000 0.803 381 G N 0.304 109.106 108.800 0.005 0.000 2.452 381 G HA2 -0.220 3.740 3.960 0.000 0.000 0.275 381 G HA3 -0.220 3.740 3.960 0.000 0.000 0.275 381 G C 0.035 174.945 174.900 0.016 0.000 1.131 381 G CA 0.540 45.650 45.100 0.016 0.000 1.031 381 G HN 0.558 nan 8.290 nan 0.000 0.511 382 Q N -1.459 118.348 119.800 0.012 0.000 2.511 382 Q HA 0.749 5.089 4.340 0.000 0.000 0.289 382 Q C -0.017 175.985 176.000 0.003 0.000 1.021 382 Q CA -0.590 55.217 55.803 0.007 0.000 0.785 382 Q CB 2.472 31.208 28.738 -0.003 0.000 1.472 382 Q HN 0.953 nan 8.270 nan 0.000 0.411 383 G N 0.441 109.240 108.800 -0.002 0.000 2.667 383 G HA2 0.750 4.710 3.960 0.000 0.000 0.298 383 G HA3 0.750 4.710 3.960 0.000 0.000 0.298 383 G C -1.852 173.043 174.900 -0.008 0.000 1.377 383 G CA -0.384 44.708 45.100 -0.013 0.000 0.964 383 G HN 0.520 nan 8.290 nan 0.000 0.493 384 I N 0.291 120.854 120.570 -0.010 0.000 2.769 384 I HA 0.828 4.998 4.170 0.000 0.000 0.298 384 I C -0.743 175.385 176.117 0.019 0.000 1.128 384 I CA -1.020 60.286 61.300 0.010 0.000 1.031 384 I CB 2.227 40.212 38.000 -0.023 0.000 1.235 384 I HN 0.897 nan 8.210 nan 0.000 0.423 385 A N 3.743 126.604 122.820 0.069 0.000 2.594 385 A HA 0.869 5.189 4.320 0.000 0.000 0.295 385 A C -1.270 176.368 177.584 0.089 0.000 1.071 385 A CA -0.452 51.617 52.037 0.053 0.000 0.685 385 A CB 2.042 21.045 19.000 0.005 0.000 1.285 385 A HN 0.583 nan 8.150 nan 0.000 0.405 386 T N 0.501 115.076 114.554 0.034 0.000 2.933 386 T HA 0.585 4.935 4.350 0.000 0.000 0.305 386 T C -1.101 173.468 174.700 -0.218 0.000 1.092 386 T CA -0.482 61.545 62.100 -0.122 0.000 1.008 386 T CB 1.639 70.400 68.868 -0.178 0.000 1.102 386 T HN 0.723 nan 8.240 nan 0.000 0.469 387 V N 3.307 123.027 119.914 -0.323 0.000 2.417 387 V HA 0.603 4.723 4.120 0.000 0.000 0.291 387 V C -1.040 174.896 176.094 -0.263 0.000 1.024 387 V CA -0.711 61.493 62.300 -0.160 0.000 0.861 387 V CB 0.734 32.507 31.823 -0.083 0.000 0.985 387 V HN 0.788 nan 8.190 nan 0.000 0.436 388 F N 2.560 122.574 119.950 0.108 0.000 2.507 388 F HA 0.654 5.181 4.527 0.000 0.000 0.327 388 F C 0.251 176.137 175.800 0.143 0.000 1.068 388 F CA -0.629 57.428 58.000 0.095 0.000 0.965 388 F CB 1.846 40.873 39.000 0.044 0.000 1.192 388 F HN 0.488 nan 8.300 nan 0.000 0.476 389 E N 2.122 122.483 120.200 0.269 0.000 2.256 389 E HA 0.398 4.748 4.350 0.000 0.000 0.268 389 E C -1.168 175.418 176.600 -0.024 0.000 0.877 389 E CA -0.955 55.465 56.400 0.033 0.000 0.757 389 E CB 1.219 30.923 29.700 0.007 0.000 1.183 389 E HN 0.470 nan 8.360 nan 0.000 0.418 390 R N 3.156 123.581 120.500 -0.125 0.000 2.198 390 R HA 0.412 4.752 4.340 0.000 0.000 0.339 390 R C -0.748 175.482 176.300 -0.118 0.000 1.020 390 R CA -0.330 55.719 56.100 -0.084 0.000 0.864 390 R CB 1.148 31.402 30.300 -0.076 0.000 1.105 390 R HN 0.443 nan 8.270 nan 0.000 0.463 391 V N 0.000 119.874 119.914 -0.067 0.000 2.409 391 V HA 0.000 4.120 4.120 0.000 0.000 0.244 391 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 391 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 391 V HN 0.000 nan 8.190 nan 0.000 0.556