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 3fgs_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DARLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVEHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.009 0.000 2.045 3 D CA 0.000 54.006 54.000 0.011 0.000 0.868 3 D CB 0.000 40.807 40.800 0.012 0.000 0.688 4 K N 0.208 120.608 120.400 0.000 0.000 1.682 4 K HA -0.148 4.172 4.320 -0.000 0.000 0.585 4 K C -0.426 176.172 176.600 -0.004 0.000 1.828 4 K CA 1.264 57.550 56.287 -0.002 0.000 0.967 4 K CB -1.129 31.373 32.500 0.003 0.000 1.624 4 K HN 0.069 nan 8.250 nan 0.000 0.656 5 T N 0.399 114.953 114.554 -0.001 0.000 2.902 5 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 5 T C -0.708 174.006 174.700 0.024 0.000 1.009 5 T CA -0.815 61.286 62.100 0.002 0.000 1.051 5 T CB 1.396 70.261 68.868 -0.006 0.000 0.999 5 T HN 0.247 nan 8.240 nan 0.000 0.474 6 V N 3.670 123.612 119.914 0.047 0.000 2.357 6 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 6 V C 0.294 176.455 176.094 0.113 0.000 1.018 6 V CA -0.871 61.485 62.300 0.093 0.000 0.841 6 V CB 1.108 33.038 31.823 0.177 0.000 0.991 6 V HN 0.719 nan 8.190 nan 0.000 0.437 7 R N 4.721 125.260 120.500 0.066 0.000 2.272 7 R HA 0.153 4.493 4.340 -0.000 0.000 0.334 7 R C -0.455 175.887 176.300 0.070 0.000 1.117 7 R CA -0.220 55.918 56.100 0.063 0.000 0.966 7 R CB 0.619 30.926 30.300 0.011 0.000 1.049 7 R HN 0.682 nan 8.270 nan 0.000 0.477 8 W N 4.419 125.739 121.300 0.034 0.000 2.315 8 W HA 0.158 4.818 4.660 -0.000 0.000 0.316 8 W C -0.413 176.128 176.519 0.038 0.000 1.211 8 W CA -1.011 56.370 57.345 0.060 0.000 1.201 8 W CB 1.326 30.855 29.460 0.114 0.000 1.184 8 W HN 0.429 nan 8.180 nan 0.000 0.544 9 c N 6.625 125.125 118.600 -0.166 0.000 2.281 9 c HA 0.680 5.250 4.570 -0.000 0.000 0.336 9 c C 0.410 174.602 174.090 0.169 0.000 1.217 9 c CA -0.321 56.004 56.329 -0.007 0.000 1.730 9 c CB -1.279 41.168 42.510 -0.106 0.000 2.338 9 c HN 0.563 nan 8.230 nan 0.000 0.521 10 A N 5.559 128.491 122.820 0.187 0.000 2.290 10 A HA 0.624 4.944 4.320 -0.000 0.000 0.310 10 A C -0.366 177.270 177.584 0.086 0.000 1.202 10 A CA -0.312 51.830 52.037 0.174 0.000 0.837 10 A CB 0.696 19.783 19.000 0.146 0.000 1.139 10 A HN 0.798 nan 8.150 nan 0.000 0.509 11 V N 3.346 123.308 119.914 0.082 0.000 2.339 11 V HA 0.454 4.574 4.120 -0.000 0.000 0.261 11 V C 0.481 176.562 176.094 -0.022 0.000 1.058 11 V CA 0.614 62.929 62.300 0.025 0.000 0.897 11 V CB -0.755 31.096 31.823 0.046 0.000 1.052 11 V HN 1.222 nan 8.190 nan 0.000 0.480 12 S N 3.443 119.109 115.700 -0.057 0.000 3.914 12 S HA -0.148 4.322 4.470 -0.000 0.000 0.674 12 S C 1.325 175.862 174.600 -0.105 0.000 1.528 12 S CA 0.349 58.483 58.200 -0.109 0.000 1.636 12 S CB -0.075 63.020 63.200 -0.175 0.000 0.356 12 S HN 0.984 nan 8.310 nan 0.000 1.280 13 E N 1.150 121.243 120.200 -0.179 0.000 2.097 13 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 13 E C 1.572 178.123 176.600 -0.081 0.000 1.000 13 E CA 2.406 58.714 56.400 -0.154 0.000 0.804 13 E CB -0.667 28.919 29.700 -0.191 0.000 0.740 13 E HN 0.899 nan 8.360 nan 0.000 0.454 14 H N 0.993 120.056 119.070 -0.013 0.000 2.321 14 H HA 0.010 4.566 4.556 -0.000 0.000 0.300 14 H C 2.162 177.498 175.328 0.013 0.000 1.087 14 H CA 1.230 57.278 56.048 0.001 0.000 1.319 14 H CB 0.097 29.898 29.762 0.064 0.000 1.379 14 H HN 0.243 nan 8.280 nan 0.000 0.501 15 E N 0.654 120.942 120.200 0.146 0.000 2.150 15 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 15 E C 2.476 179.122 176.600 0.077 0.000 0.985 15 E CA 0.551 57.015 56.400 0.107 0.000 0.814 15 E CB -0.025 29.737 29.700 0.103 0.000 0.752 15 E HN 0.469 nan 8.360 nan 0.000 0.466 16 A N 1.055 123.902 122.820 0.046 0.000 1.902 16 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 16 A C 2.380 179.973 177.584 0.015 0.000 1.181 16 A CA 1.840 53.896 52.037 0.031 0.000 0.623 16 A CB -0.810 18.190 19.000 -0.000 0.000 0.818 16 A HN 0.156 nan 8.150 nan 0.000 0.443 17 T N -0.471 114.068 114.554 -0.025 0.000 2.708 17 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 17 T C 2.000 176.704 174.700 0.007 0.000 1.037 17 T CA 1.693 63.739 62.100 -0.091 0.000 1.146 17 T CB -0.179 68.485 68.868 -0.340 0.000 0.865 17 T HN 0.608 nan 8.240 nan 0.000 0.435 18 K N 0.174 120.625 120.400 0.084 0.000 2.097 18 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 18 K C 2.622 179.341 176.600 0.198 0.000 1.049 18 K CA 1.160 57.572 56.287 0.208 0.000 0.933 18 K CB -0.493 32.117 32.500 0.184 0.000 0.717 18 K HN 0.360 nan 8.250 nan 0.000 0.442 19 c N 1.107 119.787 118.600 0.133 0.000 2.425 19 c HA -0.081 4.489 4.570 -0.000 0.000 0.277 19 c C 2.800 176.955 174.090 0.109 0.000 1.280 19 c CA 1.397 57.823 56.329 0.162 0.000 1.744 19 c CB -0.607 41.986 42.510 0.137 0.000 1.989 19 c HN 0.628 nan 8.230 nan 0.000 0.491 20 Q N 1.085 120.912 119.800 0.044 0.000 2.079 20 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 20 Q C 2.291 178.247 176.000 -0.074 0.000 0.974 20 Q CA 2.606 58.396 55.803 -0.021 0.000 0.840 20 Q CB -0.496 28.225 28.738 -0.028 0.000 0.898 20 Q HN 0.663 nan 8.270 nan 0.000 0.430 21 S N 0.102 115.779 115.700 -0.038 0.000 2.368 21 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 21 S C 1.413 175.753 174.600 -0.434 0.000 1.030 21 S CA 1.050 59.169 58.200 -0.135 0.000 0.999 21 S CB -0.571 62.691 63.200 0.104 0.000 0.844 21 S HN 0.522 nan 8.310 nan 0.000 0.459 22 F N 3.059 122.656 119.950 -0.589 0.000 2.069 22 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 22 F C 2.356 177.905 175.800 -0.418 0.000 1.113 22 F CA 1.458 59.050 58.000 -0.680 0.000 1.214 22 F CB -0.837 38.063 39.000 -0.166 0.000 0.978 22 F HN 0.046 nan 8.300 nan 0.000 0.474 23 R N 0.375 120.697 120.500 -0.296 0.000 2.094 23 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 23 R C 1.991 178.109 176.300 -0.303 0.000 1.137 23 R CA 2.307 58.203 56.100 -0.340 0.000 0.943 23 R CB -0.731 29.451 30.300 -0.196 0.000 0.850 23 R HN 0.265 nan 8.270 nan 0.000 0.433 24 D N -0.518 119.704 120.400 -0.296 0.000 2.117 24 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 24 D C 1.984 178.071 176.300 -0.355 0.000 0.987 24 D CA 1.146 54.956 54.000 -0.317 0.000 0.829 24 D CB -0.465 40.121 40.800 -0.356 0.000 0.961 24 D HN 0.442 nan 8.370 nan 0.000 0.460 25 H N -0.356 118.469 119.070 -0.409 0.000 2.423 25 H HA 0.002 4.558 4.556 -0.000 0.000 0.297 25 H C 2.167 177.401 175.328 -0.156 0.000 1.075 25 H CA 0.695 56.499 56.048 -0.407 0.000 1.342 25 H CB 0.118 29.284 29.762 -0.994 0.000 1.395 25 H HN 0.116 nan 8.280 nan 0.000 0.530 26 M N 0.866 120.413 119.600 -0.088 0.000 2.099 26 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 26 M C 2.002 178.265 176.300 -0.062 0.000 1.067 26 M CA 1.235 56.534 55.300 -0.003 0.000 1.124 26 M CB -0.666 31.810 32.600 -0.206 0.000 1.353 26 M HN 0.136 nan 8.290 nan 0.000 0.410 27 K N 0.117 120.446 120.400 -0.119 0.000 2.360 27 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 27 K C 1.964 178.525 176.600 -0.064 0.000 1.046 27 K CA 1.562 57.789 56.287 -0.099 0.000 0.945 27 K CB -0.237 32.194 32.500 -0.116 0.000 0.750 27 K HN 0.421 nan 8.250 nan 0.000 0.464 28 S N 0.044 115.722 115.700 -0.037 0.000 2.470 28 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 28 S C 1.878 176.492 174.600 0.024 0.000 1.006 28 S CA 0.635 58.835 58.200 0.001 0.000 0.934 28 S CB 0.034 63.252 63.200 0.030 0.000 0.778 28 S HN 0.170 nan 8.310 nan 0.000 0.517 29 V N -1.981 117.936 119.914 0.004 0.000 3.612 29 V HA 0.523 4.643 4.120 -0.000 0.000 0.268 29 V C 0.284 176.279 176.094 -0.166 0.000 1.365 29 V CA -0.589 61.664 62.300 -0.078 0.000 1.044 29 V CB -0.303 31.408 31.823 -0.187 0.000 0.820 29 V HN 0.278 nan 8.190 nan 0.000 0.444 30 I N 3.796 124.279 120.570 -0.146 0.000 2.428 30 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 30 I C -1.962 174.117 176.117 -0.064 0.000 1.019 30 I CA -2.389 58.838 61.300 -0.123 0.000 1.351 30 I CB 0.748 38.681 38.000 -0.112 0.000 1.412 30 I HN 0.205 nan 8.210 nan 0.000 0.513 31 P HA 0.112 nan 4.420 nan 0.000 0.269 31 P C 0.672 177.955 177.300 -0.029 0.000 1.215 31 P CA -0.127 62.958 63.100 -0.025 0.000 0.780 31 P CB 0.640 32.333 31.700 -0.012 0.000 0.898 32 S N 1.070 116.756 115.700 -0.024 0.000 2.407 32 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 32 S C 0.633 175.219 174.600 -0.023 0.000 1.036 32 S CA 2.079 60.264 58.200 -0.025 0.000 1.013 32 S CB -0.730 62.459 63.200 -0.019 0.000 0.820 32 S HN 0.656 nan 8.310 nan 0.000 0.476 33 D N 0.535 120.925 120.400 -0.017 0.000 2.395 33 D HA 0.373 5.013 4.640 -0.000 0.000 0.226 33 D C 0.570 176.862 176.300 -0.012 0.000 1.146 33 D CA -0.010 53.983 54.000 -0.012 0.000 0.830 33 D CB -0.129 40.667 40.800 -0.006 0.000 0.958 33 D HN 0.320 nan 8.370 nan 0.000 0.501 34 G N 0.874 109.661 108.800 -0.021 0.000 2.552 34 G HA2 0.529 4.489 3.960 -0.000 0.000 0.324 34 G HA3 0.529 4.489 3.960 -0.000 0.000 0.324 34 G C -2.618 172.264 174.900 -0.030 0.000 1.217 34 G CA -1.740 43.346 45.100 -0.023 0.000 0.989 34 G HN -0.105 nan 8.290 nan 0.000 0.490 35 P HA 0.175 nan 4.420 nan 0.000 0.269 35 P C -0.286 176.975 177.300 -0.065 0.000 1.209 35 P CA 0.038 63.120 63.100 -0.031 0.000 0.776 35 P CB 1.326 33.016 31.700 -0.017 0.000 0.876 36 S N 0.821 116.480 115.700 -0.068 0.000 2.632 36 S HA 0.685 5.155 4.470 -0.000 0.000 0.289 36 S C -0.524 174.003 174.600 -0.121 0.000 1.115 36 S CA -0.830 57.301 58.200 -0.114 0.000 0.889 36 S CB 1.273 64.419 63.200 -0.090 0.000 1.116 36 S HN 0.245 nan 8.310 nan 0.000 0.486 37 V N 0.486 120.281 119.914 -0.199 0.000 2.448 37 V HA 0.865 4.985 4.120 -0.000 0.000 0.295 37 V C 0.162 176.205 176.094 -0.086 0.000 1.025 37 V CA -0.667 61.534 62.300 -0.165 0.000 0.859 37 V CB 0.733 32.289 31.823 -0.445 0.000 0.988 37 V HN 1.254 nan 8.190 nan 0.000 0.431 38 A N 3.053 125.879 122.820 0.010 0.000 2.337 38 A HA 0.798 5.118 4.320 -0.000 0.000 0.331 38 A C -0.495 177.138 177.584 0.082 0.000 1.137 38 A CA -0.437 51.611 52.037 0.019 0.000 0.807 38 A CB 1.355 20.364 19.000 0.015 0.000 1.250 38 A HN 0.894 nan 8.150 nan 0.000 0.468 39 c N 1.474 120.112 118.600 0.064 0.000 2.322 39 c HA 0.632 5.202 4.570 -0.000 0.000 0.324 39 c C -0.045 174.086 174.090 0.067 0.000 1.284 39 c CA -0.624 55.766 56.329 0.101 0.000 1.606 39 c CB 0.302 42.863 42.510 0.084 0.000 2.251 39 c HN 0.563 nan 8.230 nan 0.000 0.502 40 V N 3.825 123.785 119.914 0.078 0.000 2.357 40 V HA 0.369 4.489 4.120 -0.000 0.000 0.284 40 V C 0.094 176.210 176.094 0.036 0.000 1.018 40 V CA -0.494 61.828 62.300 0.036 0.000 0.841 40 V CB 1.288 33.120 31.823 0.015 0.000 0.991 40 V HN 0.827 nan 8.190 nan 0.000 0.437 41 K N 5.065 125.474 120.400 0.016 0.000 2.227 41 K HA 0.506 4.826 4.320 -0.000 0.000 0.280 41 K C -0.488 176.104 176.600 -0.014 0.000 1.041 41 K CA -0.537 55.754 56.287 0.006 0.000 0.905 41 K CB 0.619 33.114 32.500 -0.008 0.000 1.068 41 K HN 0.470 nan 8.250 nan 0.000 0.470 42 K N 1.752 122.142 120.400 -0.017 0.000 2.433 42 K HA 0.406 4.726 4.320 -0.000 0.000 0.252 42 K C -0.096 176.473 176.600 -0.052 0.000 1.015 42 K CA -0.635 55.630 56.287 -0.037 0.000 0.860 42 K CB 1.776 34.253 32.500 -0.038 0.000 1.359 42 K HN 0.596 nan 8.250 nan 0.000 0.452 43 A N 0.033 122.811 122.820 -0.069 0.000 2.195 43 A HA 0.108 4.428 4.320 -0.000 0.000 0.210 43 A C 0.393 177.916 177.584 -0.102 0.000 1.165 43 A CA 0.941 52.925 52.037 -0.088 0.000 0.806 43 A CB -0.004 18.945 19.000 -0.085 0.000 0.847 43 A HN 0.627 nan 8.150 nan 0.000 0.482 44 S N -2.504 113.140 115.700 -0.093 0.000 2.588 44 S HA 0.406 4.876 4.470 -0.000 0.000 0.269 44 S C 0.490 175.049 174.600 -0.069 0.000 1.157 44 S CA -0.027 58.120 58.200 -0.088 0.000 0.824 44 S CB 0.063 63.171 63.200 -0.154 0.000 1.126 44 S HN 0.820 nan 8.310 nan 0.000 0.464 45 Y N 0.774 121.080 120.300 0.010 0.000 2.274 45 Y HA 0.089 4.639 4.550 -0.000 0.000 0.290 45 Y C 1.776 177.681 175.900 0.009 0.000 1.145 45 Y CA 1.200 59.318 58.100 0.030 0.000 1.203 45 Y CB -0.513 37.989 38.460 0.071 0.000 0.984 45 Y HN 0.507 nan 8.280 nan 0.000 0.533 46 L N 1.368 121.970 121.223 -1.036 0.000 2.093 46 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 46 L C 1.673 178.364 176.870 -0.299 0.000 1.085 46 L CA 1.797 56.202 54.840 -0.726 0.000 0.755 46 L CB -0.912 40.706 42.059 -0.735 0.000 0.904 46 L HN 0.228 nan 8.230 nan 0.000 0.435 47 D N -1.314 118.947 120.400 -0.232 0.000 2.178 47 D HA -0.171 4.469 4.640 -0.000 0.000 0.202 47 D C 2.306 178.548 176.300 -0.097 0.000 0.974 47 D CA 1.428 55.347 54.000 -0.135 0.000 0.841 47 D CB -0.279 40.456 40.800 -0.107 0.000 0.953 47 D HN 0.414 nan 8.370 nan 0.000 0.478 48 c N 0.440 118.991 118.600 -0.081 0.000 2.446 48 c HA -0.016 4.554 4.570 -0.000 0.000 0.277 48 c C 2.854 176.913 174.090 -0.053 0.000 1.275 48 c CA -0.108 56.191 56.329 -0.051 0.000 1.727 48 c CB -0.835 41.667 42.510 -0.012 0.000 2.010 48 c HN 0.328 nan 8.230 nan 0.000 0.486 49 I N 0.607 121.153 120.570 -0.041 0.000 2.179 49 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 49 I C 2.772 178.861 176.117 -0.048 0.000 1.088 49 I CA 1.589 62.874 61.300 -0.025 0.000 1.357 49 I CB -0.484 37.520 38.000 0.005 0.000 1.051 49 I HN 0.358 nan 8.210 nan 0.000 0.409 50 R N 0.750 121.211 120.500 -0.065 0.000 2.073 50 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 50 R C 2.456 178.723 176.300 -0.055 0.000 1.134 50 R CA 1.501 57.565 56.100 -0.061 0.000 0.952 50 R CB -0.601 29.657 30.300 -0.069 0.000 0.850 50 R HN 0.364 nan 8.270 nan 0.000 0.433 51 A N 1.513 124.298 122.820 -0.058 0.000 1.908 51 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 51 A C 2.192 179.744 177.584 -0.053 0.000 1.181 51 A CA 1.332 53.337 52.037 -0.053 0.000 0.627 51 A CB -0.528 18.440 19.000 -0.054 0.000 0.818 51 A HN 0.194 nan 8.150 nan 0.000 0.445 52 I N -0.417 120.116 120.570 -0.061 0.000 2.252 52 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 52 I C 2.917 179.005 176.117 -0.048 0.000 1.102 52 I CA 1.051 62.312 61.300 -0.064 0.000 1.385 52 I CB -0.394 37.559 38.000 -0.078 0.000 1.064 52 I HN 0.352 nan 8.210 nan 0.000 0.414 53 A N 0.649 123.443 122.820 -0.044 0.000 2.019 53 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 53 A C 2.288 179.851 177.584 -0.036 0.000 1.164 53 A CA 1.638 53.653 52.037 -0.038 0.000 0.644 53 A CB -0.526 18.450 19.000 -0.041 0.000 0.805 53 A HN 0.441 nan 8.150 nan 0.000 0.449 54 A N -1.272 121.526 122.820 -0.038 0.000 2.275 54 A HA 0.303 4.623 4.320 -0.000 0.000 0.212 54 A C 0.888 178.454 177.584 -0.030 0.000 1.201 54 A CA 0.669 52.686 52.037 -0.033 0.000 0.843 54 A CB -0.472 18.507 19.000 -0.035 0.000 0.873 54 A HN 0.685 nan 8.150 nan 0.000 0.492 55 N N -0.440 118.241 118.700 -0.032 0.000 2.754 55 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 55 N C 0.317 175.811 175.510 -0.028 0.000 1.093 55 N CA 1.236 54.270 53.050 -0.028 0.000 0.699 55 N CB -1.010 37.464 38.487 -0.022 0.000 1.016 55 N HN 0.611 nan 8.380 nan 0.000 0.552 56 E N -1.656 118.525 120.200 -0.033 0.000 2.490 56 E HA 0.430 4.780 4.350 -0.000 0.000 0.209 56 E C 0.477 177.057 176.600 -0.034 0.000 0.971 56 E CA 0.735 57.117 56.400 -0.031 0.000 0.988 56 E CB 0.723 30.404 29.700 -0.033 0.000 1.029 56 E HN 0.512 nan 8.360 nan 0.000 0.496 57 A N 0.478 123.271 122.820 -0.046 0.000 2.602 57 A HA 0.501 4.821 4.320 -0.000 0.000 0.290 57 A C -0.799 176.738 177.584 -0.080 0.000 1.114 57 A CA -0.560 51.440 52.037 -0.062 0.000 0.683 57 A CB 1.099 20.051 19.000 -0.080 0.000 1.281 57 A HN -0.137 nan 8.150 nan 0.000 0.416 58 D N -0.616 119.718 120.400 -0.110 0.000 2.457 58 D HA 0.437 5.077 4.640 -0.000 0.000 0.254 58 D C 0.413 176.585 176.300 -0.213 0.000 1.097 58 D CA 1.319 55.249 54.000 -0.117 0.000 0.870 58 D CB 1.204 41.967 40.800 -0.061 0.000 1.253 58 D HN 0.874 nan 8.370 nan 0.000 0.500 59 A N 0.538 123.114 122.820 -0.407 0.000 2.572 59 A HA 0.657 4.977 4.320 -0.000 0.000 0.295 59 A C -1.595 175.356 177.584 -1.054 0.000 1.072 59 A CA -0.637 50.973 52.037 -0.710 0.000 0.691 59 A CB 2.454 20.893 19.000 -0.936 0.000 1.291 59 A HN -0.057 nan 8.150 nan 0.000 0.404 60 V N 0.823 120.297 119.914 -0.733 0.000 2.950 60 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 60 V C -0.810 175.258 176.094 -0.044 0.000 1.297 60 V CA -0.211 61.845 62.300 -0.406 0.000 0.962 60 V CB 2.461 34.184 31.823 -0.166 0.000 1.081 60 V HN 1.133 nan 8.190 nan 0.000 0.432 61 T N 7.587 122.274 114.554 0.223 0.000 2.806 61 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 61 T C -0.401 174.426 174.700 0.213 0.000 0.966 61 T CA -0.127 62.169 62.100 0.326 0.000 1.060 61 T CB 0.697 69.871 68.868 0.510 0.000 0.927 61 T HN 0.522 nan 8.240 nan 0.000 0.485 62 L N 1.991 123.302 121.223 0.146 0.000 2.354 62 L HA 0.498 4.838 4.340 -0.000 0.000 0.264 62 L C 0.091 176.833 176.870 -0.214 0.000 1.008 62 L CA -1.326 53.509 54.840 -0.008 0.000 0.819 62 L CB 2.073 44.151 42.059 0.033 0.000 1.339 62 L HN 0.569 nan 8.230 nan 0.000 0.420 63 D N 0.722 120.812 120.400 -0.517 0.000 2.400 63 D HA 0.165 4.805 4.640 -0.000 0.000 0.238 63 D C 1.005 177.273 176.300 -0.054 0.000 1.157 63 D CA 0.615 54.227 54.000 -0.648 0.000 0.889 63 D CB 1.577 42.181 40.800 -0.327 0.000 1.199 63 D HN 0.612 nan 8.370 nan 0.000 0.436 64 A N 3.178 126.092 122.820 0.157 0.000 1.940 64 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 64 A C 2.101 179.831 177.584 0.243 0.000 1.176 64 A CA 1.835 53.974 52.037 0.169 0.000 0.631 64 A CB -0.554 18.431 19.000 -0.025 0.000 0.814 64 A HN 0.628 nan 8.150 nan 0.000 0.446 65 R N -0.019 120.666 120.500 0.308 0.000 2.115 65 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 65 R C 1.728 178.192 176.300 0.273 0.000 1.111 65 R CA 1.302 57.621 56.100 0.367 0.000 0.976 65 R CB -0.686 29.790 30.300 0.292 0.000 0.870 65 R HN 0.536 nan 8.270 nan 0.000 0.445 66 L N -0.622 120.683 121.223 0.137 0.000 2.240 66 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 66 L C 2.041 179.011 176.870 0.167 0.000 1.106 66 L CA 0.379 55.269 54.840 0.084 0.000 0.793 66 L CB -0.259 41.706 42.059 -0.158 0.000 0.927 66 L HN 0.002 nan 8.230 nan 0.000 0.446 67 V N -0.674 119.354 119.914 0.191 0.000 2.407 67 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 67 V C 2.251 178.507 176.094 0.270 0.000 1.055 67 V CA 1.805 64.230 62.300 0.209 0.000 1.049 67 V CB -0.593 31.369 31.823 0.231 0.000 0.662 67 V HN 0.417 nan 8.190 nan 0.000 0.455 68 Y N 1.453 121.889 120.300 0.227 0.000 2.145 68 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 68 Y C 2.370 178.445 175.900 0.291 0.000 1.145 68 Y CA 1.998 60.261 58.100 0.272 0.000 1.148 68 Y CB -0.394 38.218 38.460 0.253 0.000 0.981 68 Y HN 0.303 nan 8.280 nan 0.000 0.507 69 D N 0.188 120.725 120.400 0.228 0.000 2.158 69 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 69 D C 2.232 178.552 176.300 0.032 0.000 0.995 69 D CA 1.535 55.600 54.000 0.108 0.000 0.846 69 D CB -0.584 40.334 40.800 0.197 0.000 0.941 69 D HN 0.496 nan 8.370 nan 0.000 0.456 70 A N 0.041 122.917 122.820 0.094 0.000 2.019 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 70 A C 2.078 179.677 177.584 0.025 0.000 1.164 70 A CA 1.179 53.256 52.037 0.066 0.000 0.644 70 A CB -0.946 18.113 19.000 0.099 0.000 0.805 70 A HN 0.486 nan 8.150 nan 0.000 0.449 71 Y N 0.213 120.454 120.300 -0.098 0.000 2.457 71 Y HA 0.275 4.825 4.550 -0.000 0.000 0.292 71 Y C 0.475 176.281 175.900 -0.156 0.000 1.125 71 Y CA -0.106 57.920 58.100 -0.123 0.000 1.254 71 Y CB -0.242 38.131 38.460 -0.144 0.000 1.012 71 Y HN 0.135 nan 8.280 nan 0.000 0.555 72 L N 2.021 122.865 121.223 -0.632 0.000 2.461 72 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 72 L C 0.886 177.528 176.870 -0.379 0.000 1.197 72 L CA -0.227 54.227 54.840 -0.644 0.000 0.836 72 L CB 0.203 42.043 42.059 -0.365 0.000 1.105 72 L HN 0.267 nan 8.230 nan 0.000 0.477 73 A N 4.514 127.137 122.820 -0.327 0.000 2.466 73 A HA 0.265 4.585 4.320 -0.000 0.000 0.238 73 A C -1.344 176.160 177.584 -0.134 0.000 1.074 73 A CA -0.760 51.162 52.037 -0.191 0.000 0.774 73 A CB -0.279 18.633 19.000 -0.148 0.000 1.015 73 A HN 0.715 nan 8.150 nan 0.000 0.498 74 P HA 0.094 nan 4.420 nan 0.000 0.258 74 P C 0.012 177.265 177.300 -0.078 0.000 1.416 74 P CA 0.245 63.296 63.100 -0.082 0.000 0.927 74 P CB 0.013 31.678 31.700 -0.059 0.000 1.444 75 N N 1.001 119.647 118.700 -0.091 0.000 2.368 75 N HA -0.042 4.698 4.740 -0.000 0.000 0.178 75 N C 0.013 175.483 175.510 -0.066 0.000 1.021 75 N CA 0.148 53.156 53.050 -0.070 0.000 0.875 75 N CB -0.539 37.913 38.487 -0.058 0.000 1.020 75 N HN 0.011 nan 8.380 nan 0.000 0.433 76 N N 0.723 119.360 118.700 -0.105 0.000 2.707 76 N HA -0.176 4.564 4.740 -0.000 0.000 0.253 76 N C -1.157 174.357 175.510 0.008 0.000 0.998 76 N CA 0.130 53.136 53.050 -0.073 0.000 0.751 76 N CB -1.324 37.128 38.487 -0.059 0.000 0.920 76 N HN 0.286 nan 8.380 nan 0.000 0.539 77 L N -0.410 120.827 121.223 0.023 0.000 2.439 77 L HA 0.420 4.760 4.340 -0.000 0.000 0.259 77 L C 0.861 177.777 176.870 0.078 0.000 1.129 77 L CA -0.299 54.563 54.840 0.036 0.000 0.803 77 L CB 0.879 42.951 42.059 0.021 0.000 1.161 77 L HN 0.157 nan 8.230 nan 0.000 0.462 78 K N 1.557 121.983 120.400 0.044 0.000 2.385 78 K HA 0.466 4.785 4.320 -0.000 0.000 0.248 78 K C -2.577 174.015 176.600 -0.013 0.000 0.955 78 K CA -1.694 54.613 56.287 0.033 0.000 0.816 78 K CB 2.399 34.913 32.500 0.024 0.000 1.250 78 K HN 0.294 nan 8.250 nan 0.000 0.434 79 P HA 0.024 nan 4.420 nan 0.000 0.281 79 P C 0.236 177.438 177.300 -0.164 0.000 1.252 79 P CA -0.235 62.761 63.100 -0.174 0.000 0.778 79 P CB 1.224 32.670 31.700 -0.424 0.000 0.895 80 V N 1.626 121.477 119.914 -0.105 0.000 3.371 80 V HA 0.271 4.391 4.120 -0.000 0.000 0.246 80 V C 0.358 176.437 176.094 -0.025 0.000 1.303 80 V CA 0.380 62.648 62.300 -0.054 0.000 1.156 80 V CB 0.423 32.252 31.823 0.010 0.000 0.929 80 V HN 0.200 nan 8.190 nan 0.000 0.459 81 V N 1.177 121.109 119.914 0.029 0.000 2.686 81 V HA 0.906 5.026 4.120 -0.000 0.000 0.306 81 V C -0.201 175.990 176.094 0.162 0.000 1.065 81 V CA -0.153 62.222 62.300 0.125 0.000 0.894 81 V CB 1.373 33.333 31.823 0.229 0.000 1.004 81 V HN 0.632 nan 8.190 nan 0.000 0.424 82 A N 3.310 126.266 122.820 0.227 0.000 2.337 82 A HA 0.807 5.127 4.320 -0.000 0.000 0.329 82 A C -0.209 177.616 177.584 0.402 0.000 1.146 82 A CA -0.627 51.596 52.037 0.310 0.000 0.800 82 A CB 0.791 19.993 19.000 0.337 0.000 1.220 82 A HN 0.850 nan 8.150 nan 0.000 0.472 83 E N 0.262 120.671 120.200 0.349 0.000 2.374 83 E HA 0.471 4.821 4.350 -0.000 0.000 0.260 83 E C -0.865 175.596 176.600 -0.231 0.000 1.101 83 E CA 0.070 56.513 56.400 0.071 0.000 0.907 83 E CB 0.857 30.533 29.700 -0.041 0.000 1.014 83 E HN 0.569 nan 8.360 nan 0.000 0.427 84 F N -0.523 119.051 119.950 -0.626 0.000 2.603 84 F HA 0.621 5.148 4.527 0.000 0.000 0.317 84 F C -1.326 173.889 175.800 -0.975 0.000 1.066 84 F CA -1.026 56.568 58.000 -0.676 0.000 0.941 84 F CB 0.663 39.495 39.000 -0.279 0.000 1.291 84 F HN 0.322 nan 8.300 nan 0.000 0.472 85 Y N 0.010 120.369 120.300 0.099 0.000 2.914 85 Y HA 0.770 5.320 4.550 -0.000 0.000 0.315 85 Y C 1.205 177.003 175.900 -0.170 0.000 1.345 85 Y CA -0.592 57.456 58.100 -0.088 0.000 1.121 85 Y CB 0.919 39.298 38.460 -0.135 0.000 1.363 85 Y HN 1.016 nan 8.280 nan 0.000 0.566 86 G N 0.570 109.278 108.800 -0.155 0.000 5.356 86 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.309 86 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.309 86 G C 0.009 174.533 174.900 -0.628 0.000 1.451 86 G CA 0.601 45.534 45.100 -0.278 0.000 0.978 86 G HN 1.548 nan 8.290 nan 0.000 0.771 87 S N -1.379 114.064 115.700 -0.428 0.000 2.636 87 S HA 0.665 5.135 4.470 -0.000 0.000 0.266 87 S C 0.315 174.907 174.600 -0.013 0.000 1.147 87 S CA 0.317 58.335 58.200 -0.303 0.000 0.815 87 S CB 1.371 64.475 63.200 -0.160 0.000 1.119 87 S HN 0.710 nan 8.310 nan 0.000 0.470 88 K N 0.621 121.062 120.400 0.069 0.000 2.103 88 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 88 K C 1.505 178.081 176.600 -0.040 0.000 1.052 88 K CA 1.567 57.904 56.287 0.082 0.000 0.945 88 K CB -0.268 32.288 32.500 0.093 0.000 0.722 88 K HN 0.561 nan 8.250 nan 0.000 0.443 89 E N 0.852 121.028 120.200 -0.040 0.000 2.106 89 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 89 E C 0.135 176.684 176.600 -0.084 0.000 0.984 89 E CA 1.176 57.544 56.400 -0.054 0.000 0.806 89 E CB 0.013 29.691 29.700 -0.037 0.000 0.750 89 E HN 0.171 nan 8.360 nan 0.000 0.458 90 D N -0.187 120.151 120.400 -0.103 0.000 2.513 90 D HA 0.122 4.762 4.640 -0.000 0.000 0.295 90 D C -2.689 173.506 176.300 -0.175 0.000 1.202 90 D CA -2.470 51.462 54.000 -0.114 0.000 0.849 90 D CB 0.513 41.275 40.800 -0.063 0.000 1.116 90 D HN -0.152 nan 8.370 nan 0.000 0.502 91 P HA 0.039 nan 4.420 nan 0.000 0.266 91 P C -0.711 176.412 177.300 -0.295 0.000 1.215 91 P CA 0.088 62.889 63.100 -0.499 0.000 0.763 91 P CB 0.651 31.606 31.700 -1.242 0.000 0.806 92 Q N 1.510 121.179 119.800 -0.217 0.000 2.333 92 Q HA 0.298 4.638 4.340 -0.000 0.000 0.265 92 Q C 0.390 176.243 176.000 -0.245 0.000 0.989 92 Q CA -0.514 55.044 55.803 -0.408 0.000 0.842 92 Q CB 1.205 29.414 28.738 -0.882 0.000 1.262 92 Q HN 0.419 nan 8.270 nan 0.000 0.451 93 T N 0.152 114.661 114.554 -0.075 0.000 3.419 93 T HA 0.474 4.824 4.350 -0.000 0.000 0.228 93 T C -0.280 174.590 174.700 0.284 0.000 0.939 93 T CA -0.370 61.820 62.100 0.150 0.000 0.992 93 T CB -1.032 67.947 68.868 0.184 0.000 1.186 93 T HN 0.470 nan 8.240 nan 0.000 0.612 94 F N -1.503 118.611 119.950 0.273 0.000 2.807 94 F HA 0.709 5.236 4.527 -0.000 0.000 0.316 94 F C -1.735 174.079 175.800 0.024 0.000 1.162 94 F CA -2.064 55.969 58.000 0.055 0.000 0.910 94 F CB 0.831 39.715 39.000 -0.194 0.000 1.314 94 F HN 0.141 nan 8.300 nan 0.000 0.454 95 Y N -1.221 119.044 120.300 -0.059 0.000 2.728 95 Y HA 0.803 5.353 4.550 -0.000 0.000 0.330 95 Y C -2.253 173.440 175.900 -0.345 0.000 1.234 95 Y CA -2.481 55.460 58.100 -0.265 0.000 1.070 95 Y CB 0.846 39.088 38.460 -0.364 0.000 1.300 95 Y HN 0.625 nan 8.280 nan 0.000 0.467 96 Y N 0.855 121.233 120.300 0.129 0.000 2.377 96 Y HA 0.742 5.292 4.550 -0.000 0.000 0.339 96 Y C 0.126 176.146 175.900 0.200 0.000 1.011 96 Y CA -1.087 56.996 58.100 -0.028 0.000 1.093 96 Y CB 1.986 40.287 38.460 -0.266 0.000 1.201 96 Y HN 0.884 nan 8.280 nan 0.000 0.455 97 A N 3.343 126.351 122.820 0.313 0.000 2.320 97 A HA 0.667 4.987 4.320 -0.000 0.000 0.287 97 A C -0.288 177.523 177.584 0.378 0.000 1.181 97 A CA -0.392 51.857 52.037 0.352 0.000 0.831 97 A CB -0.284 18.889 19.000 0.289 0.000 1.102 97 A HN 0.729 nan 8.150 nan 0.000 0.513 98 V N -0.968 119.162 119.914 0.359 0.000 3.126 98 V HA 0.967 5.087 4.120 -0.000 0.000 0.314 98 V C -0.039 176.231 176.094 0.293 0.000 1.138 98 V CA -0.575 61.916 62.300 0.318 0.000 1.034 98 V CB 1.664 33.652 31.823 0.276 0.000 1.075 98 V HN 1.596 nan 8.190 nan 0.000 0.442 99 A N 1.544 124.493 122.820 0.216 0.000 2.323 99 A HA 0.785 5.105 4.320 -0.000 0.000 0.305 99 A C -0.625 176.967 177.584 0.013 0.000 1.275 99 A CA -0.549 51.533 52.037 0.075 0.000 0.804 99 A CB 0.844 19.932 19.000 0.147 0.000 1.152 99 A HN 1.195 nan 8.150 nan 0.000 0.487 100 V N 3.372 123.275 119.914 -0.018 0.000 2.465 100 V HA 0.575 4.695 4.120 -0.000 0.000 0.279 100 V C 0.451 176.543 176.094 -0.004 0.000 1.045 100 V CA -0.206 62.120 62.300 0.042 0.000 0.938 100 V CB 0.951 32.855 31.823 0.136 0.000 0.986 100 V HN 0.975 nan 8.190 nan 0.000 0.467 101 V N 1.687 121.609 119.914 0.012 0.000 3.160 101 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 101 V C -0.528 175.518 176.094 -0.081 0.000 1.181 101 V CA -1.309 60.956 62.300 -0.058 0.000 1.047 101 V CB 2.089 33.777 31.823 -0.225 0.000 1.068 101 V HN 0.697 nan 8.190 nan 0.000 0.441 102 K N 1.283 121.577 120.400 -0.177 0.000 2.218 102 K HA 0.346 4.666 4.320 -0.000 0.000 0.276 102 K C -0.213 176.244 176.600 -0.239 0.000 1.022 102 K CA -0.548 55.545 56.287 -0.322 0.000 0.946 102 K CB 1.434 33.747 32.500 -0.312 0.000 1.000 102 K HN 0.797 nan 8.250 nan 0.000 0.468 103 K N 1.915 122.175 120.400 -0.233 0.000 2.414 103 K HA -0.119 4.201 4.320 -0.000 0.000 0.272 103 K C -0.389 176.130 176.600 -0.135 0.000 0.993 103 K CA 0.463 56.657 56.287 -0.154 0.000 0.964 103 K CB 0.353 32.783 32.500 -0.116 0.000 0.925 103 K HN 0.595 nan 8.250 nan 0.000 0.487 104 D N 1.169 121.503 120.400 -0.110 0.000 3.076 104 D HA -0.163 4.477 4.640 -0.000 0.000 0.218 104 D C 0.599 176.861 176.300 -0.064 0.000 1.156 104 D CA 1.457 55.410 54.000 -0.079 0.000 0.921 104 D CB -1.295 39.467 40.800 -0.062 0.000 1.113 104 D HN 0.650 nan 8.370 nan 0.000 0.418 105 S N -0.743 114.902 115.700 -0.092 0.000 2.496 105 S HA 0.259 4.729 4.470 -0.000 0.000 0.224 105 S C 1.634 176.284 174.600 0.085 0.000 0.996 105 S CA 0.995 59.197 58.200 0.004 0.000 0.927 105 S CB 0.645 63.873 63.200 0.047 0.000 0.774 105 S HN 0.963 nan 8.310 nan 0.000 0.524 106 G N 1.537 110.318 108.800 -0.032 0.000 2.298 106 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.287 106 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.287 106 G C -0.305 174.692 174.900 0.160 0.000 1.075 106 G CA 0.218 45.338 45.100 0.034 0.000 0.960 106 G HN 1.278 nan 8.290 nan 0.000 0.502 107 F N -2.588 117.362 119.950 0.001 0.000 2.665 107 F HA 0.817 5.344 4.527 -0.000 0.000 0.308 107 F C -0.453 175.364 175.800 0.028 0.000 1.112 107 F CA -1.612 56.397 58.000 0.015 0.000 0.972 107 F CB 0.910 39.921 39.000 0.019 0.000 1.295 107 F HN 0.122 nan 8.300 nan 0.000 0.440 108 Q N 1.669 121.589 119.800 0.200 0.000 2.527 108 Q HA 0.368 4.708 4.340 -0.000 0.000 0.220 108 Q C 0.846 176.996 176.000 0.251 0.000 1.014 108 Q CA -0.954 54.920 55.803 0.119 0.000 0.978 108 Q CB 1.283 30.069 28.738 0.080 0.000 1.245 108 Q HN 1.008 nan 8.270 nan 0.000 0.513 109 M N 1.995 121.707 119.600 0.186 0.000 2.159 109 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 109 M C 1.047 177.483 176.300 0.225 0.000 1.063 109 M CA 1.749 57.186 55.300 0.229 0.000 1.110 109 M CB -0.357 32.341 32.600 0.164 0.000 1.374 109 M HN 0.610 nan 8.290 nan 0.000 0.411 110 N N -0.518 118.284 118.700 0.169 0.000 2.370 110 N HA -0.060 4.680 4.740 -0.000 0.000 0.198 110 N C 0.105 175.707 175.510 0.153 0.000 1.156 110 N CA 0.371 53.508 53.050 0.144 0.000 0.839 110 N CB -0.340 38.203 38.487 0.093 0.000 0.989 110 N HN 0.581 nan 8.380 nan 0.000 0.468 111 Q N -0.013 119.904 119.800 0.195 0.000 2.115 111 Q HA 0.340 4.680 4.340 -0.000 0.000 0.249 111 Q C 0.904 176.963 176.000 0.099 0.000 0.830 111 Q CA -0.146 55.745 55.803 0.146 0.000 1.104 111 Q CB 0.646 29.488 28.738 0.172 0.000 1.207 111 Q HN 0.203 nan 8.270 nan 0.000 0.464 112 L N 0.333 121.662 121.223 0.177 0.000 2.376 112 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 112 L C 1.258 177.966 176.870 -0.272 0.000 1.133 112 L CA 0.430 55.348 54.840 0.130 0.000 0.816 112 L CB -0.022 42.355 42.059 0.529 0.000 0.933 112 L HN 0.229 nan 8.230 nan 0.000 0.449 113 R N 0.563 120.694 120.500 -0.615 0.000 2.538 113 R HA 0.084 4.424 4.340 -0.000 0.000 0.282 113 R C 1.023 176.959 176.300 -0.606 0.000 1.009 113 R CA 1.026 56.383 56.100 -1.238 0.000 1.063 113 R CB 0.157 29.965 30.300 -0.819 0.000 0.945 113 R HN 0.290 nan 8.270 nan 0.000 0.414 114 G N 2.856 111.335 108.800 -0.535 0.000 2.176 114 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 114 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 114 G C -0.235 174.580 174.900 -0.143 0.000 0.979 114 G CA 0.166 45.118 45.100 -0.247 0.000 0.641 114 G HN 0.525 nan 8.290 nan 0.000 0.530 115 K N 0.319 120.659 120.400 -0.101 0.000 2.090 115 K HA 0.542 4.861 4.320 -0.000 0.000 0.249 115 K C 0.393 177.022 176.600 0.048 0.000 0.995 115 K CA -0.523 55.699 56.287 -0.109 0.000 0.914 115 K CB 0.925 33.237 32.500 -0.313 0.000 1.057 115 K HN 0.232 nan 8.250 nan 0.000 0.462 116 K N 1.045 121.406 120.400 -0.065 0.000 2.227 116 K HA 0.202 4.522 4.320 -0.000 0.000 0.280 116 K C -0.227 176.246 176.600 -0.212 0.000 1.041 116 K CA -0.289 55.956 56.287 -0.069 0.000 0.905 116 K CB 1.120 33.593 32.500 -0.045 0.000 1.068 116 K HN 0.667 nan 8.250 nan 0.000 0.470 117 S N 0.980 116.476 115.700 -0.340 0.000 2.503 117 S HA 0.503 4.973 4.470 -0.000 0.000 0.301 117 S C -0.441 173.955 174.600 -0.340 0.000 1.087 117 S CA -0.926 56.965 58.200 -0.514 0.000 1.042 117 S CB 1.004 63.564 63.200 -1.066 0.000 1.043 117 S HN 0.563 nan 8.310 nan 0.000 0.489 118 c N 3.985 122.340 118.600 -0.407 0.000 2.319 118 c HA 0.630 5.200 4.570 -0.000 0.000 0.323 118 c C -0.129 173.821 174.090 -0.233 0.000 1.277 118 c CA -0.654 55.537 56.329 -0.229 0.000 1.517 118 c CB -0.716 41.661 42.510 -0.222 0.000 2.206 118 c HN 0.883 nan 8.230 nan 0.000 0.486 119 H N 1.261 120.450 119.070 0.198 0.000 2.569 119 H HA 0.265 4.821 4.556 -0.000 0.000 0.357 119 H C 1.016 176.431 175.328 0.146 0.000 1.153 119 H CA -0.065 56.146 56.048 0.272 0.000 1.193 119 H CB 1.842 31.831 29.762 0.379 0.000 1.602 119 H HN 0.708 nan 8.280 nan 0.000 0.523 120 T N 0.235 114.905 114.554 0.193 0.000 2.746 120 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 120 T C 1.018 175.652 174.700 -0.111 0.000 1.039 120 T CA 0.794 62.849 62.100 -0.075 0.000 1.142 120 T CB 0.066 68.779 68.868 -0.259 0.000 0.866 120 T HN 0.796 nan 8.240 nan 0.000 0.444 121 G N 0.366 109.195 108.800 0.050 0.000 2.404 121 G HA2 0.431 4.391 3.960 -0.000 0.000 0.298 121 G HA3 0.431 4.391 3.960 -0.000 0.000 0.298 121 G C -1.611 173.283 174.900 -0.011 0.000 1.577 121 G CA -0.833 44.294 45.100 0.044 0.000 0.847 121 G HN 0.470 nan 8.290 nan 0.000 0.598 122 L N 1.539 122.653 121.223 -0.181 0.000 2.490 122 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 122 L C 1.581 178.258 176.870 -0.323 0.000 1.201 122 L CA 2.392 56.879 54.840 -0.588 0.000 0.869 122 L CB 0.800 42.489 42.059 -0.618 0.000 1.123 122 L HN 2.327 nan 8.230 nan 0.000 0.484 123 G N 3.172 111.768 108.800 -0.340 0.000 2.162 123 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 123 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 123 G C 0.509 175.451 174.900 0.070 0.000 0.976 123 G CA 0.451 45.537 45.100 -0.023 0.000 0.655 123 G HN 0.680 nan 8.290 nan 0.000 0.533 124 R N 0.278 120.841 120.500 0.105 0.000 2.540 124 R HA 0.640 4.980 4.340 -0.000 0.000 0.287 124 R C 1.561 178.002 176.300 0.236 0.000 0.980 124 R CA -0.074 56.097 56.100 0.118 0.000 0.966 124 R CB 1.113 31.431 30.300 0.029 0.000 1.106 124 R HN 0.125 nan 8.270 nan 0.000 0.480 125 S N 1.662 117.527 115.700 0.275 0.000 2.427 125 S HA -0.308 4.162 4.470 -0.000 0.000 0.231 125 S C 1.916 176.691 174.600 0.292 0.000 1.045 125 S CA 2.053 60.441 58.200 0.314 0.000 1.154 125 S CB -0.327 63.092 63.200 0.364 0.000 1.093 125 S HN 0.803 nan 8.310 nan 0.000 0.422 126 A N 0.900 123.943 122.820 0.373 0.000 1.930 126 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 126 A C 2.270 180.073 177.584 0.365 0.000 1.175 126 A CA 1.643 53.913 52.037 0.388 0.000 0.627 126 A CB -1.157 18.172 19.000 0.549 0.000 0.815 126 A HN 0.563 nan 8.150 nan 0.000 0.443 127 G N -2.900 106.104 108.800 0.340 0.000 2.511 127 G HA2 0.009 3.969 3.960 -0.000 0.000 0.217 127 G HA3 0.009 3.969 3.960 -0.000 0.000 0.217 127 G C 1.183 176.373 174.900 0.484 0.000 1.133 127 G CA 0.889 46.230 45.100 0.401 0.000 0.792 127 G HN 0.619 nan 8.290 nan 0.000 0.539 128 W N -0.249 121.114 121.300 0.104 0.000 4.909 128 W HA 0.091 4.751 4.660 -0.000 0.000 0.180 128 W C 1.547 178.043 176.519 -0.038 0.000 2.269 128 W CA 0.071 57.419 57.345 0.004 0.000 2.171 128 W CB -0.531 28.914 29.460 -0.025 0.000 1.191 128 W HN 0.053 nan 8.180 nan 0.000 0.907 129 N N 1.506 120.323 118.700 0.194 0.000 2.094 129 N HA -0.207 4.532 4.740 -0.000 0.000 0.191 129 N C 1.513 176.969 175.510 -0.089 0.000 1.023 129 N CA 2.158 55.224 53.050 0.027 0.000 0.857 129 N CB -0.157 38.387 38.487 0.095 0.000 1.013 129 N HN 0.069 nan 8.380 nan 0.000 0.426 130 I N 1.721 122.278 120.570 -0.023 0.000 2.133 130 I HA -0.128 4.042 4.170 -0.000 0.000 0.238 130 I C -0.472 175.587 176.117 -0.097 0.000 1.074 130 I CA 1.202 62.486 61.300 -0.027 0.000 1.342 130 I CB -2.497 35.550 38.000 0.078 0.000 1.053 130 I HN 0.054 nan 8.210 nan 0.000 0.404 131 P HA -0.118 nan 4.420 nan 0.000 0.216 131 P C 1.969 179.051 177.300 -0.364 0.000 1.153 131 P CA 1.420 64.334 63.100 -0.310 0.000 0.848 131 P CB -0.019 31.192 31.700 -0.815 0.000 0.787 132 I N 0.243 120.516 120.570 -0.494 0.000 2.361 132 I HA -0.103 4.066 4.170 -0.000 0.000 0.251 132 I C 2.655 178.591 176.117 -0.301 0.000 1.133 132 I CA 1.627 62.609 61.300 -0.529 0.000 1.413 132 I CB -2.192 35.253 38.000 -0.925 0.000 1.073 132 I HN 0.020 nan 8.210 nan 0.000 0.424 133 G N 0.784 109.442 108.800 -0.236 0.000 2.422 133 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 133 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 133 G C 1.825 176.661 174.900 -0.106 0.000 1.146 133 G CA 0.261 45.267 45.100 -0.158 0.000 0.769 133 G HN 0.325 nan 8.290 nan 0.000 0.547 134 L N -0.309 120.849 121.223 -0.108 0.000 2.156 134 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 134 L C 2.512 179.334 176.870 -0.079 0.000 1.095 134 L CA 0.372 55.172 54.840 -0.066 0.000 0.770 134 L CB -0.118 41.922 42.059 -0.032 0.000 0.914 134 L HN 0.177 nan 8.230 nan 0.000 0.439 135 L N -2.269 118.861 121.223 -0.155 0.000 2.558 135 L HA -0.097 4.243 4.340 -0.000 0.000 0.225 135 L C 2.217 178.894 176.870 -0.322 0.000 1.128 135 L CA 0.013 54.689 54.840 -0.273 0.000 0.868 135 L CB -0.430 41.374 42.059 -0.424 0.000 1.006 135 L HN 0.146 nan 8.230 nan 0.000 0.454 136 Y N 1.026 121.138 120.300 -0.313 0.000 2.029 136 Y HA -0.464 4.086 4.550 -0.000 0.000 0.269 136 Y C 2.573 178.330 175.900 -0.238 0.000 1.201 136 Y CA 2.245 60.182 58.100 -0.272 0.000 1.115 136 Y CB -0.556 37.787 38.460 -0.196 0.000 0.945 136 Y HN 0.194 nan 8.280 nan 0.000 0.497 137 c N 0.501 119.029 118.600 -0.119 0.000 2.456 137 c HA -0.096 4.474 4.570 -0.000 0.000 0.279 137 c C 2.050 176.012 174.090 -0.214 0.000 1.427 137 c CA 0.774 56.999 56.329 -0.173 0.000 1.778 137 c CB -1.049 41.456 42.510 -0.008 0.000 1.842 137 c HN 0.586 nan 8.230 nan 0.000 0.531 138 D N 0.616 120.864 120.400 -0.254 0.000 2.317 138 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 138 D C 0.497 176.636 176.300 -0.268 0.000 0.966 138 D CA 0.537 54.416 54.000 -0.202 0.000 0.876 138 D CB -0.103 40.587 40.800 -0.184 0.000 0.927 138 D HN 0.271 nan 8.370 nan 0.000 0.519 139 L N 2.634 123.569 121.223 -0.480 0.000 2.456 139 L HA 0.167 4.507 4.340 -0.000 0.000 0.272 139 L C -1.825 174.921 176.870 -0.206 0.000 1.189 139 L CA -1.420 53.174 54.840 -0.410 0.000 0.846 139 L CB -0.319 41.426 42.059 -0.524 0.000 1.111 139 L HN -0.110 nan 8.230 nan 0.000 0.475 140 P HA 0.130 nan 4.420 nan 0.000 0.279 140 P C -0.696 176.552 177.300 -0.087 0.000 1.239 140 P CA -0.534 62.533 63.100 -0.054 0.000 0.789 140 P CB 0.837 32.537 31.700 -0.000 0.000 0.933 141 E N 2.946 123.101 120.200 -0.075 0.000 2.373 141 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 141 E C -1.530 175.051 176.600 -0.032 0.000 1.073 141 E CA -1.487 54.872 56.400 -0.069 0.000 0.894 141 E CB 0.006 29.672 29.700 -0.056 0.000 1.008 141 E HN 0.476 nan 8.360 nan 0.000 0.420 142 P HA 0.122 nan 4.420 nan 0.000 0.276 142 P C -0.264 177.003 177.300 -0.055 0.000 1.230 142 P CA -0.077 63.008 63.100 -0.025 0.000 0.776 142 P CB 0.908 32.612 31.700 0.006 0.000 0.888 143 R N 1.132 121.573 120.500 -0.098 0.000 2.275 143 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 143 R C 0.993 177.266 176.300 -0.045 0.000 0.989 143 R CA 0.540 56.535 56.100 -0.175 0.000 1.016 143 R CB 0.176 30.205 30.300 -0.452 0.000 0.918 143 R HN 0.460 nan 8.270 nan 0.000 0.473 144 K N 1.772 122.183 120.400 0.018 0.000 2.397 144 K HA 0.285 4.605 4.320 -0.000 0.000 0.253 144 K C -2.463 174.170 176.600 0.056 0.000 0.932 144 K CA -2.100 54.222 56.287 0.059 0.000 0.795 144 K CB 1.685 34.235 32.500 0.084 0.000 1.159 144 K HN -0.206 nan 8.250 nan 0.000 0.424 145 P HA -0.001 nan 4.420 nan 0.000 0.268 145 P C 0.643 177.943 177.300 -0.000 0.000 1.205 145 P CA -0.343 62.790 63.100 0.056 0.000 0.771 145 P CB 0.888 32.650 31.700 0.103 0.000 0.858 146 L N 2.781 124.022 121.223 0.030 0.000 1.990 146 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 146 L C 2.433 179.304 176.870 0.003 0.000 1.072 146 L CA 2.101 56.974 54.840 0.055 0.000 0.755 146 L CB -1.099 41.071 42.059 0.184 0.000 0.889 146 L HN 0.391 nan 8.230 nan 0.000 0.432 147 E N -0.686 119.427 120.200 -0.145 0.000 2.086 147 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 147 E C 2.151 178.468 176.600 -0.471 0.000 1.012 147 E CA 1.662 57.792 56.400 -0.450 0.000 0.812 147 E CB -0.254 28.621 29.700 -1.375 0.000 0.743 147 E HN 0.240 nan 8.360 nan 0.000 0.453 148 K N 0.527 120.651 120.400 -0.460 0.000 2.057 148 K HA 0.006 4.325 4.320 -0.000 0.000 0.206 148 K C 1.873 178.485 176.600 0.019 0.000 1.050 148 K CA 1.440 57.700 56.287 -0.046 0.000 0.935 148 K CB -0.494 32.093 32.500 0.145 0.000 0.715 148 K HN 0.121 nan 8.250 nan 0.000 0.439 149 A N 0.135 122.941 122.820 -0.024 0.000 1.902 149 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 149 A C 2.317 179.893 177.584 -0.014 0.000 1.181 149 A CA 1.807 53.821 52.037 -0.039 0.000 0.623 149 A CB -0.766 18.163 19.000 -0.118 0.000 0.818 149 A HN 0.128 nan 8.150 nan 0.000 0.443 150 V N -0.154 119.761 119.914 0.003 0.000 2.358 150 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 150 V C 3.046 179.300 176.094 0.267 0.000 1.047 150 V CA 1.814 64.166 62.300 0.087 0.000 1.035 150 V CB -1.181 30.705 31.823 0.105 0.000 0.658 150 V HN 0.615 nan 8.190 nan 0.000 0.452 151 A N 0.502 123.457 122.820 0.225 0.000 1.908 151 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 151 A C 2.058 179.769 177.584 0.211 0.000 1.181 151 A CA 2.101 54.291 52.037 0.255 0.000 0.627 151 A CB -0.612 18.524 19.000 0.227 0.000 0.818 151 A HN 0.600 nan 8.150 nan 0.000 0.445 152 N N -1.296 117.493 118.700 0.149 0.000 2.270 152 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 152 N C 1.418 176.974 175.510 0.078 0.000 1.016 152 N CA 1.200 54.312 53.050 0.103 0.000 0.870 152 N CB -0.519 38.012 38.487 0.073 0.000 0.979 152 N HN 0.527 nan 8.380 nan 0.000 0.431 153 F N 0.907 120.787 119.950 -0.117 0.000 2.102 153 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 153 F C 0.523 176.148 175.800 -0.291 0.000 1.105 153 F CA 0.834 58.661 58.000 -0.289 0.000 1.239 153 F CB -0.189 38.496 39.000 -0.524 0.000 0.991 153 F HN -0.230 nan 8.300 nan 0.000 0.474 154 F N -0.106 119.895 119.950 0.086 0.000 2.368 154 F HA 0.237 4.764 4.527 -0.000 0.000 0.315 154 F C 1.369 177.160 175.800 -0.015 0.000 1.145 154 F CA -0.546 57.449 58.000 -0.009 0.000 1.095 154 F CB 0.459 39.557 39.000 0.162 0.000 1.286 154 F HN -0.169 nan 8.300 nan 0.000 0.530 155 S N -0.137 115.678 115.700 0.192 0.000 2.519 155 S HA 0.598 5.068 4.470 -0.000 0.000 0.245 155 S C 0.048 174.717 174.600 0.115 0.000 1.152 155 S CA -0.099 58.159 58.200 0.096 0.000 1.175 155 S CB -0.619 62.596 63.200 0.024 0.000 0.829 155 S HN 1.329 nan 8.310 nan 0.000 0.472 156 G N 0.607 109.513 108.800 0.176 0.000 2.885 156 G HA2 0.314 4.274 3.960 -0.000 0.000 0.685 156 G HA3 0.314 4.274 3.960 -0.000 0.000 0.685 156 G C -0.614 174.378 174.900 0.153 0.000 1.216 156 G CA -0.465 44.728 45.100 0.155 0.000 0.790 156 G HN 1.363 nan 8.290 nan 0.000 0.631 157 S N -1.156 114.653 115.700 0.181 0.000 2.757 157 S HA 0.790 5.260 4.470 -0.000 0.000 0.285 157 S C -0.788 173.950 174.600 0.229 0.000 1.196 157 S CA -0.336 57.971 58.200 0.178 0.000 0.856 157 S CB 1.840 65.185 63.200 0.243 0.000 1.212 157 S HN 2.368 nan 8.310 nan 0.000 0.516 158 c N 1.403 120.173 118.600 0.282 0.000 2.407 158 c HA 0.844 5.414 4.570 -0.000 0.000 0.328 158 c C -0.236 174.079 174.090 0.376 0.000 1.137 158 c CA 0.232 56.739 56.329 0.297 0.000 1.390 158 c CB -0.447 42.248 42.510 0.308 0.000 1.989 158 c HN 1.188 nan 8.230 nan 0.000 0.432 159 A N 7.784 130.773 122.820 0.282 0.000 2.664 159 A HA 0.671 4.991 4.320 -0.000 0.000 0.338 159 A C -2.732 174.922 177.584 0.115 0.000 1.280 159 A CA -1.183 50.962 52.037 0.180 0.000 0.809 159 A CB 0.139 19.129 19.000 -0.017 0.000 1.114 159 A HN 0.708 nan 8.150 nan 0.000 0.479 160 P HA 0.155 nan 4.420 nan 0.000 0.263 160 P C 0.511 177.910 177.300 0.165 0.000 1.175 160 P CA 0.543 63.787 63.100 0.241 0.000 0.761 160 P CB 0.198 32.166 31.700 0.447 0.000 0.794 161 c N 0.713 119.399 118.600 0.144 0.000 5.538 161 c HA -0.130 4.440 4.570 -0.000 0.000 0.254 161 c C 1.225 175.343 174.090 0.046 0.000 1.712 161 c CA 0.289 56.682 56.329 0.108 0.000 1.530 161 c CB -2.532 40.092 42.510 0.190 0.000 2.410 161 c HN 0.802 nan 8.230 nan 0.000 0.564 162 A N 0.722 123.554 122.820 0.019 0.000 2.332 162 A HA 0.494 4.814 4.320 -0.000 0.000 0.258 162 A C 0.072 177.718 177.584 0.103 0.000 1.087 162 A CA 0.880 52.935 52.037 0.030 0.000 0.802 162 A CB 0.183 19.178 19.000 -0.008 0.000 1.042 162 A HN 0.573 nan 8.150 nan 0.000 0.489 163 D N 0.934 121.438 120.400 0.174 0.000 2.365 163 D HA 0.375 5.015 4.640 -0.000 0.000 0.237 163 D C 1.295 177.636 176.300 0.067 0.000 1.190 163 D CA 0.565 54.614 54.000 0.083 0.000 0.867 163 D CB 0.695 41.499 40.800 0.006 0.000 1.050 163 D HN 0.434 nan 8.370 nan 0.000 0.491 164 G N 2.797 111.627 108.800 0.050 0.000 2.471 164 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 164 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 164 G C 1.349 176.242 174.900 -0.013 0.000 1.125 164 G CA 0.835 45.965 45.100 0.051 0.000 0.775 164 G HN 0.548 nan 8.290 nan 0.000 0.548 165 T N 0.786 115.298 114.554 -0.070 0.000 2.737 165 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 165 T C 1.938 176.522 174.700 -0.193 0.000 1.038 165 T CA 1.611 63.650 62.100 -0.103 0.000 1.144 165 T CB -0.224 68.585 68.868 -0.100 0.000 0.866 165 T HN 0.266 nan 8.240 nan 0.000 0.434 166 D N 0.044 120.207 120.400 -0.395 0.000 2.162 166 D HA 0.048 4.688 4.640 -0.000 0.000 0.203 166 D C -0.163 175.688 176.300 -0.749 0.000 0.967 166 D CA 0.764 54.320 54.000 -0.741 0.000 0.840 166 D CB 0.089 40.096 40.800 -1.322 0.000 0.972 166 D HN 0.363 nan 8.370 nan 0.000 0.482 167 F N -0.089 119.888 119.950 0.044 0.000 2.550 167 F HA 0.315 4.842 4.527 -0.000 0.000 0.348 167 F C -1.801 174.040 175.800 0.069 0.000 1.219 167 F CA -2.337 55.702 58.000 0.064 0.000 1.203 167 F CB 1.237 40.282 39.000 0.076 0.000 1.436 167 F HN -0.161 nan 8.300 nan 0.000 0.541 168 P HA -0.196 nan 4.420 nan 0.000 0.218 168 P C 0.946 178.338 177.300 0.153 0.000 1.149 168 P CA 1.430 64.605 63.100 0.124 0.000 0.817 168 P CB 0.442 32.189 31.700 0.078 0.000 0.785 169 Q N 0.014 119.923 119.800 0.182 0.000 2.234 169 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 169 Q C 2.270 178.399 176.000 0.215 0.000 0.980 169 Q CA 1.062 56.976 55.803 0.186 0.000 0.869 169 Q CB -1.198 27.659 28.738 0.198 0.000 0.912 169 Q HN 0.314 nan 8.270 nan 0.000 0.436 170 L N -1.040 120.327 121.223 0.241 0.000 2.551 170 L HA -0.045 4.295 4.340 -0.000 0.000 0.228 170 L C 0.617 177.612 176.870 0.209 0.000 1.153 170 L CA 0.237 55.222 54.840 0.242 0.000 0.851 170 L CB 0.041 42.236 42.059 0.227 0.000 0.959 170 L HN 0.317 nan 8.230 nan 0.000 0.451 171 c N -1.904 116.803 118.600 0.178 0.000 3.255 171 c HA 0.089 4.659 4.570 -0.000 0.000 0.282 171 c C 2.162 176.334 174.090 0.137 0.000 1.441 171 c CA -0.682 55.739 56.329 0.153 0.000 1.785 171 c CB -0.280 42.302 42.510 0.121 0.000 2.583 171 c HN 0.484 nan 8.230 nan 0.000 0.615 172 Q N 0.938 120.823 119.800 0.142 0.000 2.135 172 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 172 Q C 1.615 177.691 176.000 0.127 0.000 0.981 172 Q CA 1.560 57.434 55.803 0.120 0.000 0.856 172 Q CB 0.053 28.862 28.738 0.117 0.000 0.902 172 Q HN 0.508 nan 8.270 nan 0.000 0.425 173 L N -0.420 120.902 121.223 0.164 0.000 2.418 173 L HA 0.039 4.379 4.340 -0.000 0.000 0.218 173 L C 0.750 177.777 176.870 0.262 0.000 1.125 173 L CA 0.494 55.467 54.840 0.221 0.000 0.835 173 L CB 0.401 42.595 42.059 0.225 0.000 0.953 173 L HN 0.501 nan 8.230 nan 0.000 0.454 174 c N -3.653 115.058 118.600 0.184 0.000 3.430 174 c HA 0.487 5.057 4.570 -0.000 0.000 0.268 174 c C -2.626 171.509 174.090 0.076 0.000 1.101 174 c CA -2.362 54.027 56.329 0.100 0.000 1.286 174 c CB -0.375 42.238 42.510 0.171 0.000 1.795 174 c HN 0.026 nan 8.230 nan 0.000 0.569 175 P HA 0.224 nan 4.420 nan 0.000 0.261 175 P C 1.357 178.679 177.300 0.036 0.000 1.158 175 P CA 3.023 66.148 63.100 0.043 0.000 0.758 175 P CB 0.195 31.909 31.700 0.023 0.000 0.763 176 G N 2.491 111.317 108.800 0.042 0.000 2.284 176 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.247 176 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.247 176 G C 0.545 175.474 174.900 0.049 0.000 1.012 176 G CA -0.150 44.969 45.100 0.033 0.000 0.618 176 G HN 0.712 nan 8.290 nan 0.000 0.521 177 c N 1.085 119.730 118.600 0.075 0.000 4.167 177 c HA 0.022 4.592 4.570 -0.000 0.000 0.302 177 c C 1.823 175.967 174.090 0.089 0.000 1.384 177 c CA 0.411 56.802 56.329 0.104 0.000 2.041 177 c CB -2.063 40.509 42.510 0.103 0.000 1.303 177 c HN 2.055 nan 8.230 nan 0.000 0.718 178 G N -0.194 108.644 108.800 0.065 0.000 2.391 178 G HA2 0.211 4.171 3.960 -0.000 0.000 0.234 178 G HA3 0.211 4.171 3.960 -0.000 0.000 0.234 178 G C 0.632 175.541 174.900 0.015 0.000 1.284 178 G CA 0.472 45.580 45.100 0.014 0.000 0.873 178 G HN 1.050 nan 8.290 nan 0.000 0.549 179 c N 3.123 121.683 118.600 -0.067 0.000 2.294 179 c HA 0.664 5.234 4.570 -0.000 0.000 0.348 179 c C 1.062 174.816 174.090 -0.561 0.000 1.355 179 c CA 0.048 56.318 56.329 -0.098 0.000 1.774 179 c CB -2.760 39.768 42.510 0.031 0.000 2.259 179 c HN 0.970 nan 8.230 nan 0.000 0.570 180 S N -1.576 113.558 115.700 -0.944 0.000 2.661 180 S HA 0.297 4.767 4.470 -0.000 0.000 0.268 180 S C 0.638 174.726 174.600 -0.854 0.000 1.162 180 S CA 0.444 57.966 58.200 -1.131 0.000 0.817 180 S CB 0.627 63.559 63.200 -0.447 0.000 1.141 180 S HN 0.438 nan 8.310 nan 0.000 0.477 181 T N -0.145 114.212 114.554 -0.329 0.000 3.155 181 T HA 0.101 4.451 4.350 -0.000 0.000 0.264 181 T C 1.639 176.412 174.700 0.122 0.000 1.160 181 T CA 0.874 63.059 62.100 0.143 0.000 1.075 181 T CB -0.900 68.199 68.868 0.385 0.000 0.921 181 T HN 0.515 nan 8.240 nan 0.000 0.533 182 L N 0.572 121.759 121.223 -0.059 0.000 2.201 182 L HA 0.097 4.437 4.340 -0.000 0.000 0.212 182 L C 1.361 178.243 176.870 0.019 0.000 1.105 182 L CA 0.446 55.260 54.840 -0.043 0.000 0.775 182 L CB -0.600 41.394 42.059 -0.109 0.000 0.913 182 L HN 0.305 nan 8.230 nan 0.000 0.440 183 N N 0.942 119.661 118.700 0.031 0.000 2.414 183 N HA -0.004 4.736 4.740 -0.000 0.000 0.256 183 N C 1.021 176.624 175.510 0.156 0.000 1.029 183 N CA -0.169 52.925 53.050 0.073 0.000 0.948 183 N CB 1.134 39.688 38.487 0.110 0.000 1.102 183 N HN 0.218 nan 8.380 nan 0.000 0.496 184 Q N 2.847 122.682 119.800 0.058 0.000 2.297 184 Q HA -0.167 4.173 4.340 -0.000 0.000 0.208 184 Q C -0.165 176.038 176.000 0.338 0.000 0.981 184 Q CA 1.432 57.303 55.803 0.113 0.000 0.876 184 Q CB -0.246 28.466 28.738 -0.042 0.000 0.921 184 Q HN 0.581 nan 8.270 nan 0.000 0.446 185 Y N -0.256 120.147 120.300 0.171 0.000 2.625 185 Y HA 0.307 4.857 4.550 -0.000 0.000 0.285 185 Y C -0.282 175.737 175.900 0.198 0.000 1.168 185 Y CA -2.139 56.055 58.100 0.157 0.000 1.250 185 Y CB -0.393 38.141 38.460 0.122 0.000 1.130 185 Y HN 0.113 nan 8.280 nan 0.000 0.526 186 F N 0.878 120.971 119.950 0.239 0.000 2.375 186 F HA 0.583 5.110 4.527 -0.000 0.000 0.333 186 F C 0.988 176.877 175.800 0.149 0.000 1.104 186 F CA 0.565 58.668 58.000 0.171 0.000 1.149 186 F CB 0.570 39.653 39.000 0.139 0.000 1.190 186 F HN 0.321 nan 8.300 nan 0.000 0.533 187 G N 4.520 112.711 108.800 -1.015 0.000 2.698 187 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.233 187 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.233 187 G C -0.027 174.705 174.900 -0.279 0.000 1.352 187 G CA 0.193 44.813 45.100 -0.799 0.000 0.879 187 G HN 0.782 nan 8.290 nan 0.000 0.567 188 Y N 1.213 121.449 120.300 -0.107 0.000 2.114 188 Y HA -0.093 4.457 4.550 -0.000 0.000 0.284 188 Y C 3.466 179.371 175.900 0.009 0.000 1.143 188 Y CA 2.835 60.911 58.100 -0.039 0.000 1.135 188 Y CB -0.918 37.489 38.460 -0.088 0.000 0.980 188 Y HN 0.794 nan 8.280 nan 0.000 0.499 189 S N -0.737 115.080 115.700 0.194 0.000 2.399 189 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 189 S C 2.340 177.062 174.600 0.203 0.000 1.022 189 S CA 1.070 59.368 58.200 0.164 0.000 0.983 189 S CB -1.253 62.024 63.200 0.128 0.000 0.803 189 S HN 0.461 nan 8.310 nan 0.000 0.480 190 G N 1.404 110.313 108.800 0.183 0.000 2.394 190 G HA2 0.161 4.121 3.960 -0.000 0.000 0.215 190 G HA3 0.161 4.121 3.960 -0.000 0.000 0.215 190 G C 1.666 176.652 174.900 0.142 0.000 1.165 190 G CA 0.636 45.877 45.100 0.236 0.000 0.784 190 G HN 0.757 nan 8.290 nan 0.000 0.535 191 A N 0.236 123.113 122.820 0.094 0.000 1.930 191 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 191 A C 2.136 179.704 177.584 -0.026 0.000 1.175 191 A CA 1.427 53.476 52.037 0.019 0.000 0.627 191 A CB -0.487 18.552 19.000 0.066 0.000 0.815 191 A HN 0.376 nan 8.150 nan 0.000 0.443 192 F N 0.650 120.561 119.950 -0.065 0.000 2.146 192 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 192 F C 2.167 177.905 175.800 -0.102 0.000 1.096 192 F CA 2.005 59.951 58.000 -0.090 0.000 1.275 192 F CB -0.118 38.827 39.000 -0.092 0.000 1.008 192 F HN 0.211 nan 8.300 nan 0.000 0.480 193 K N -0.274 120.109 120.400 -0.027 0.000 2.097 193 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 193 K C 2.435 178.830 176.600 -0.341 0.000 1.049 193 K CA 1.580 57.818 56.287 -0.082 0.000 0.933 193 K CB -0.848 31.738 32.500 0.143 0.000 0.717 193 K HN 0.478 nan 8.250 nan 0.000 0.442 194 c N 0.880 119.081 118.600 -0.666 0.000 2.411 194 c HA -0.101 4.469 4.570 -0.000 0.000 0.279 194 c C 2.476 176.253 174.090 -0.521 0.000 1.288 194 c CA 0.882 56.558 56.329 -1.089 0.000 1.764 194 c CB -0.902 40.980 42.510 -1.047 0.000 1.974 194 c HN 0.661 nan 8.230 nan 0.000 0.498 195 L N 1.396 122.362 121.223 -0.429 0.000 2.102 195 L HA 0.079 4.419 4.340 -0.000 0.000 0.202 195 L C 2.581 179.276 176.870 -0.292 0.000 1.076 195 L CA 2.346 56.986 54.840 -0.333 0.000 0.761 195 L CB -1.104 40.752 42.059 -0.338 0.000 0.921 195 L HN 0.377 nan 8.230 nan 0.000 0.444 196 K N -0.608 119.547 120.400 -0.408 0.000 2.063 196 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 196 K C 1.256 177.790 176.600 -0.110 0.000 1.048 196 K CA 1.977 58.130 56.287 -0.223 0.000 0.928 196 K CB -0.188 32.142 32.500 -0.284 0.000 0.713 196 K HN 0.337 nan 8.250 nan 0.000 0.442 197 D N -0.759 119.575 120.400 -0.110 0.000 2.363 197 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 197 D C 0.869 177.150 176.300 -0.032 0.000 1.020 197 D CA 1.071 55.055 54.000 -0.027 0.000 0.892 197 D CB 0.401 41.234 40.800 0.055 0.000 0.900 197 D HN 0.566 nan 8.370 nan 0.000 0.531 198 G N 0.095 108.845 108.800 -0.083 0.000 2.143 198 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.249 198 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.249 198 G C 1.216 176.088 174.900 -0.047 0.000 0.981 198 G CA 0.572 45.633 45.100 -0.066 0.000 0.665 198 G HN 0.488 nan 8.290 nan 0.000 0.528 199 A N -0.491 122.294 122.820 -0.058 0.000 1.930 199 A HA 0.589 4.909 4.320 -0.000 0.000 0.215 199 A C 1.688 179.240 177.584 -0.052 0.000 1.176 199 A CA 2.173 54.203 52.037 -0.011 0.000 0.632 199 A CB -0.089 18.944 19.000 0.055 0.000 0.819 199 A HN 1.892 nan 8.150 nan 0.000 0.445 200 G N -2.043 106.683 108.800 -0.124 0.000 2.600 200 G HA2 0.467 4.427 3.960 -0.000 0.000 0.303 200 G HA3 0.467 4.427 3.960 -0.000 0.000 0.303 200 G C -0.581 174.249 174.900 -0.118 0.000 1.253 200 G CA -0.088 44.935 45.100 -0.128 0.000 0.974 200 G HN 0.005 nan 8.290 nan 0.000 0.483 201 D N -1.196 119.144 120.400 -0.101 0.000 2.327 201 D HA 0.069 4.709 4.640 -0.000 0.000 0.205 201 D C 0.438 176.768 176.300 0.050 0.000 0.989 201 D CA 0.700 54.698 54.000 -0.004 0.000 0.873 201 D CB 1.498 42.275 40.800 -0.039 0.000 0.955 201 D HN 0.140 nan 8.370 nan 0.000 0.515 202 V N 0.054 119.896 119.914 -0.120 0.000 2.888 202 V HA 0.679 4.799 4.120 -0.000 0.000 0.309 202 V C -1.796 174.023 176.094 -0.459 0.000 1.114 202 V CA -0.791 61.362 62.300 -0.244 0.000 0.940 202 V CB 2.096 33.750 31.823 -0.282 0.000 1.021 202 V HN 0.038 nan 8.190 nan 0.000 0.426 203 A N 5.641 128.198 122.820 -0.439 0.000 2.335 203 A HA 0.827 5.147 4.320 -0.000 0.000 0.304 203 A C -1.247 176.129 177.584 -0.348 0.000 1.118 203 A CA -0.352 51.480 52.037 -0.341 0.000 0.757 203 A CB 0.723 19.647 19.000 -0.125 0.000 1.188 203 A HN 0.720 nan 8.150 nan 0.000 0.460 204 F N 3.178 123.130 119.950 0.004 0.000 2.368 204 F HA 0.458 4.985 4.527 -0.000 0.000 0.362 204 F C 0.806 176.712 175.800 0.177 0.000 1.137 204 F CA -0.011 58.052 58.000 0.104 0.000 1.161 204 F CB 0.958 40.026 39.000 0.113 0.000 1.265 204 F HN 0.530 nan 8.300 nan 0.000 0.530 205 V N -0.056 120.062 119.914 0.340 0.000 3.329 205 V HA 0.683 4.802 4.120 -0.000 0.000 0.308 205 V C -0.635 175.674 176.094 0.359 0.000 1.375 205 V CA -1.246 61.290 62.300 0.392 0.000 1.015 205 V CB 1.559 33.560 31.823 0.295 0.000 1.155 205 V HN 0.494 nan 8.190 nan 0.000 0.479 206 E N -0.031 120.277 120.200 0.180 0.000 2.232 206 E HA 0.389 4.739 4.350 -0.000 0.000 0.265 206 E C 0.952 177.517 176.600 -0.058 0.000 1.001 206 E CA -0.121 56.314 56.400 0.058 0.000 0.870 206 E CB 0.955 30.421 29.700 -0.392 0.000 1.175 206 E HN 0.871 nan 8.360 nan 0.000 0.407 207 H N 1.157 120.180 119.070 -0.078 0.000 2.422 207 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 207 H C 0.961 176.166 175.328 -0.205 0.000 1.098 207 H CA 1.784 57.694 56.048 -0.230 0.000 1.315 207 H CB -0.358 29.002 29.762 -0.669 0.000 1.382 207 H HN 0.399 nan 8.280 nan 0.000 0.523 208 S N 0.450 115.596 115.700 -0.922 0.000 2.489 208 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 208 S C 1.994 176.386 174.600 -0.348 0.000 0.995 208 S CA 0.886 58.747 58.200 -0.566 0.000 0.934 208 S CB -0.197 62.548 63.200 -0.759 0.000 0.771 208 S HN 0.568 nan 8.310 nan 0.000 0.522 209 T N 2.817 117.112 114.554 -0.431 0.000 2.624 209 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 209 T C 1.682 176.000 174.700 -0.636 0.000 1.041 209 T CA 1.450 63.286 62.100 -0.441 0.000 1.159 209 T CB -0.433 68.258 68.868 -0.295 0.000 0.863 209 T HN 0.388 nan 8.240 nan 0.000 0.434 210 I N -0.058 120.061 120.570 -0.752 0.000 2.394 210 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 210 I C 1.616 177.237 176.117 -0.827 0.000 1.136 210 I CA 1.359 62.005 61.300 -1.090 0.000 1.425 210 I CB -0.091 37.363 38.000 -0.911 0.000 1.079 210 I HN 0.158 nan 8.210 nan 0.000 0.425 211 F N 0.690 120.424 119.950 -0.360 0.000 2.259 211 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 211 F C 2.382 178.032 175.800 -0.249 0.000 1.088 211 F CA 0.857 58.710 58.000 -0.243 0.000 1.358 211 F CB -0.520 38.375 39.000 -0.175 0.000 1.040 211 F HN 0.045 nan 8.300 nan 0.000 0.505 212 E N 0.042 120.152 120.200 -0.149 0.000 2.285 212 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 212 E C 1.499 177.980 176.600 -0.199 0.000 0.997 212 E CA 0.867 57.165 56.400 -0.169 0.000 0.845 212 E CB -0.181 29.390 29.700 -0.215 0.000 0.782 212 E HN 0.261 nan 8.360 nan 0.000 0.491 213 N N -0.975 117.527 118.700 -0.330 0.000 2.273 213 N HA 0.119 4.859 4.740 -0.000 0.000 0.192 213 N C -0.441 174.941 175.510 -0.213 0.000 1.132 213 N CA 0.094 52.969 53.050 -0.290 0.000 0.887 213 N CB 1.299 39.525 38.487 -0.434 0.000 1.048 213 N HN 0.100 nan 8.380 nan 0.000 0.490 214 L N 0.969 122.037 121.223 -0.259 0.000 2.372 214 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 214 L C 0.826 177.643 176.870 -0.087 0.000 0.989 214 L CA -0.330 54.425 54.840 -0.140 0.000 0.841 214 L CB 1.974 43.930 42.059 -0.172 0.000 1.225 214 L HN -0.087 nan 8.230 nan 0.000 0.414 215 A N 3.325 126.125 122.820 -0.035 0.000 1.897 215 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 215 A C 0.838 178.432 177.584 0.015 0.000 1.181 215 A CA 0.764 52.798 52.037 -0.005 0.000 0.620 215 A CB -0.158 18.840 19.000 -0.004 0.000 0.821 215 A HN 0.725 nan 8.150 nan 0.000 0.443 216 N N 0.391 119.100 118.700 0.015 0.000 2.458 216 N HA 0.083 4.823 4.740 -0.000 0.000 0.270 216 N C 0.472 176.004 175.510 0.036 0.000 1.102 216 N CA -0.079 52.987 53.050 0.028 0.000 0.967 216 N CB 1.492 39.997 38.487 0.031 0.000 1.078 216 N HN 0.386 nan 8.380 nan 0.000 0.471 217 K N 2.431 122.860 120.400 0.047 0.000 2.147 217 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 217 K C 1.686 178.319 176.600 0.056 0.000 1.049 217 K CA 1.032 57.354 56.287 0.058 0.000 0.936 217 K CB 0.046 32.586 32.500 0.066 0.000 0.722 217 K HN 0.618 nan 8.250 nan 0.000 0.446 218 A N 1.531 124.380 122.820 0.050 0.000 1.933 218 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 218 A C 1.561 179.186 177.584 0.069 0.000 1.175 218 A CA 1.938 54.005 52.037 0.050 0.000 0.628 218 A CB -0.361 18.663 19.000 0.039 0.000 0.814 218 A HN 0.362 nan 8.150 nan 0.000 0.444 219 D N -0.606 119.842 120.400 0.079 0.000 2.149 219 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 219 D C 2.131 178.555 176.300 0.207 0.000 0.972 219 D CA 0.826 54.904 54.000 0.131 0.000 0.835 219 D CB -0.334 40.535 40.800 0.115 0.000 0.966 219 D HN 0.440 nan 8.370 nan 0.000 0.476 220 R N 0.709 121.276 120.500 0.113 0.000 2.148 220 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 220 R C 1.111 177.516 176.300 0.175 0.000 1.103 220 R CA 0.690 56.845 56.100 0.092 0.000 0.983 220 R CB -0.007 30.253 30.300 -0.066 0.000 0.874 220 R HN 0.099 nan 8.270 nan 0.000 0.451 221 D N 0.687 121.160 120.400 0.122 0.000 2.378 221 D HA -0.097 4.543 4.640 -0.000 0.000 0.222 221 D C 1.237 177.584 176.300 0.077 0.000 0.980 221 D CA 0.879 54.932 54.000 0.088 0.000 0.907 221 D CB 0.125 40.958 40.800 0.056 0.000 0.899 221 D HN 0.101 nan 8.370 nan 0.000 0.527 222 Q N -0.465 119.405 119.800 0.117 0.000 2.320 222 Q HA 0.078 4.418 4.340 -0.000 0.000 0.201 222 Q C -0.430 175.429 176.000 -0.234 0.000 0.910 222 Q CA 0.027 55.796 55.803 -0.055 0.000 0.946 222 Q CB 0.246 28.916 28.738 -0.112 0.000 1.062 222 Q HN 0.360 nan 8.270 nan 0.000 0.503 223 Y N -0.479 119.806 120.300 -0.025 0.000 2.602 223 Y HA 0.483 5.033 4.550 -0.000 0.000 0.342 223 Y C 0.457 176.336 175.900 -0.036 0.000 1.029 223 Y CA -0.993 57.088 58.100 -0.032 0.000 1.080 223 Y CB 1.708 40.171 38.460 0.005 0.000 1.284 223 Y HN -0.152 nan 8.280 nan 0.000 0.485 224 E N 0.670 120.935 120.200 0.109 0.000 2.460 224 E HA 0.642 4.992 4.350 -0.000 0.000 0.277 224 E C -1.769 174.857 176.600 0.044 0.000 1.010 224 E CA -1.020 55.407 56.400 0.045 0.000 0.838 224 E CB 2.859 32.543 29.700 -0.028 0.000 1.448 224 E HN 0.363 nan 8.360 nan 0.000 0.462 225 L N 1.372 122.617 121.223 0.037 0.000 2.362 225 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 225 L C -0.802 176.082 176.870 0.023 0.000 1.002 225 L CA -0.900 53.972 54.840 0.054 0.000 0.818 225 L CB 1.317 43.440 42.059 0.107 0.000 1.298 225 L HN 0.273 nan 8.230 nan 0.000 0.420 226 L N 2.143 123.387 121.223 0.036 0.000 2.260 226 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 226 L C -0.461 176.451 176.870 0.069 0.000 1.057 226 L CA -0.451 54.412 54.840 0.037 0.000 0.811 226 L CB 0.984 43.088 42.059 0.076 0.000 1.184 226 L HN 0.655 nan 8.230 nan 0.000 0.429 227 c N 3.049 121.673 118.600 0.039 0.000 2.382 227 c HA 0.257 4.827 4.570 -0.000 0.000 0.363 227 c C 2.034 176.141 174.090 0.029 0.000 1.213 227 c CA -0.821 55.522 56.329 0.024 0.000 2.363 227 c CB 1.070 43.578 42.510 -0.005 0.000 2.397 227 c HN 0.824 nan 8.230 nan 0.000 0.573 228 L N 1.423 122.651 121.223 0.008 0.000 2.187 228 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 228 L C 1.851 178.729 176.870 0.012 0.000 1.100 228 L CA 1.540 56.388 54.840 0.013 0.000 0.765 228 L CB -0.462 41.588 42.059 -0.015 0.000 0.904 228 L HN 0.811 nan 8.230 nan 0.000 0.437 229 D N -1.643 118.757 120.400 0.000 0.000 2.325 229 D HA -0.091 4.548 4.640 -0.000 0.000 0.234 229 D C 0.028 176.335 176.300 0.012 0.000 1.122 229 D CA -0.129 53.872 54.000 0.002 0.000 0.850 229 D CB -0.560 40.235 40.800 -0.009 0.000 0.921 229 D HN 0.187 nan 8.370 nan 0.000 0.513 230 N N 0.143 118.858 118.700 0.026 0.000 2.758 230 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 230 N C -0.556 174.964 175.510 0.017 0.000 1.076 230 N CA 1.396 54.466 53.050 0.034 0.000 0.696 230 N CB -2.024 36.487 38.487 0.040 0.000 0.979 230 N HN 0.680 nan 8.380 nan 0.000 0.550 231 T N -3.095 111.462 114.554 0.006 0.000 2.887 231 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 231 T C -0.035 174.655 174.700 -0.016 0.000 1.087 231 T CA -0.954 61.141 62.100 -0.008 0.000 1.009 231 T CB 2.769 71.631 68.868 -0.010 0.000 1.203 231 T HN 0.174 nan 8.240 nan 0.000 0.518 232 R N 0.229 120.712 120.500 -0.028 0.000 2.778 232 R HA 0.755 5.095 4.340 -0.000 0.000 0.277 232 R C -0.678 175.611 176.300 -0.018 0.000 0.977 232 R CA -1.044 55.036 56.100 -0.034 0.000 0.950 232 R CB 2.074 32.334 30.300 -0.068 0.000 1.165 232 R HN 0.592 nan 8.270 nan 0.000 0.474 233 K N 1.279 121.677 120.400 -0.003 0.000 2.512 233 K HA 0.415 4.735 4.320 -0.000 0.000 0.263 233 K C -2.733 173.884 176.600 0.028 0.000 0.966 233 K CA -2.093 54.199 56.287 0.007 0.000 0.851 233 K CB 2.442 34.947 32.500 0.008 0.000 1.395 233 K HN 0.263 nan 8.250 nan 0.000 0.440 234 P HA -0.097 nan 4.420 nan 0.000 0.269 234 P C 0.874 178.234 177.300 0.100 0.000 1.217 234 P CA -0.250 62.886 63.100 0.059 0.000 0.783 234 P CB 0.460 32.193 31.700 0.054 0.000 0.898 235 V N -0.920 119.063 119.914 0.114 0.000 2.913 235 V HA -0.191 3.929 4.120 -0.000 0.000 0.260 235 V C 1.024 177.349 176.094 0.385 0.000 1.098 235 V CA 2.140 64.530 62.300 0.151 0.000 1.121 235 V CB -1.690 30.105 31.823 -0.046 0.000 0.714 235 V HN 0.527 nan 8.190 nan 0.000 0.487 236 D N -0.086 120.534 120.400 0.366 0.000 2.340 236 D HA -0.019 4.621 4.640 -0.000 0.000 0.220 236 D C 1.345 177.659 176.300 0.023 0.000 1.039 236 D CA 0.406 54.652 54.000 0.410 0.000 0.866 236 D CB -0.258 40.714 40.800 0.286 0.000 0.913 236 D HN 0.587 nan 8.370 nan 0.000 0.523 237 E N -0.120 120.092 120.200 0.020 0.000 2.511 237 E HA 0.049 4.399 4.350 -0.000 0.000 0.214 237 E C 0.096 176.629 176.600 -0.111 0.000 1.062 237 E CA -0.395 55.932 56.400 -0.122 0.000 1.213 237 E CB 0.014 29.686 29.700 -0.047 0.000 1.214 237 E HN 0.575 nan 8.360 nan 0.000 0.441 238 Y N -0.580 119.748 120.300 0.047 0.000 2.352 238 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 238 Y C 2.059 177.898 175.900 -0.101 0.000 1.136 238 Y CA 0.625 58.739 58.100 0.024 0.000 1.227 238 Y CB -0.340 38.175 38.460 0.091 0.000 0.991 238 Y HN -0.103 nan 8.280 nan 0.000 0.545 239 K N 0.887 120.989 120.400 -0.496 0.000 2.113 239 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 239 K C 0.460 177.006 176.600 -0.091 0.000 1.047 239 K CA 2.105 58.154 56.287 -0.397 0.000 0.928 239 K CB -0.314 31.945 32.500 -0.403 0.000 0.716 239 K HN 0.517 nan 8.250 nan 0.000 0.446 240 D N -1.633 118.711 120.400 -0.093 0.000 2.535 240 D HA 0.097 4.737 4.640 -0.000 0.000 0.229 240 D C -0.667 175.566 176.300 -0.112 0.000 1.238 240 D CA 0.004 53.950 54.000 -0.091 0.000 0.824 240 D CB 0.215 40.965 40.800 -0.083 0.000 1.045 240 D HN 0.107 nan 8.370 nan 0.000 0.500 241 c N 2.891 121.455 118.600 -0.061 0.000 3.482 241 c HA 0.233 4.803 4.570 -0.000 0.000 0.208 241 c C -0.653 173.480 174.090 0.071 0.000 1.306 241 c CA -0.417 55.894 56.329 -0.031 0.000 1.254 241 c CB -1.035 41.486 42.510 0.018 0.000 1.832 241 c HN 0.415 nan 8.230 nan 0.000 0.554 242 H N 0.793 119.900 119.070 0.062 0.000 2.946 242 H HA 0.453 5.009 4.556 -0.000 0.000 0.365 242 H C -0.019 175.389 175.328 0.134 0.000 1.197 242 H CA -0.862 55.263 56.048 0.129 0.000 1.131 242 H CB 0.879 30.733 29.762 0.154 0.000 1.849 242 H HN 0.275 nan 8.280 nan 0.000 0.555 243 L N 0.099 121.505 121.223 0.305 0.000 2.209 243 L HA 0.363 4.703 4.340 -0.000 0.000 0.207 243 L C 0.904 177.924 176.870 0.249 0.000 1.094 243 L CA 1.081 56.048 54.840 0.211 0.000 0.790 243 L CB -0.071 42.117 42.059 0.216 0.000 0.932 243 L HN 0.779 nan 8.230 nan 0.000 0.447 244 A N -0.607 122.468 122.820 0.424 0.000 2.569 244 A HA 0.364 4.684 4.320 -0.000 0.000 0.292 244 A C -1.508 176.231 177.584 0.259 0.000 1.032 244 A CA -0.519 51.724 52.037 0.345 0.000 0.669 244 A CB 1.023 20.123 19.000 0.166 0.000 1.290 244 A HN 0.030 nan 8.150 nan 0.000 0.422 245 Q N 0.657 120.515 119.800 0.096 0.000 2.257 245 Q HA 0.618 4.958 4.340 -0.000 0.000 0.255 245 Q C -0.756 175.133 176.000 -0.185 0.000 0.920 245 Q CA -0.588 55.099 55.803 -0.194 0.000 0.927 245 Q CB 1.323 29.865 28.738 -0.326 0.000 1.229 245 Q HN 1.378 nan 8.270 nan 0.000 0.433 246 V N 1.370 121.082 119.914 -0.337 0.000 2.914 246 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 246 V C -2.734 173.121 176.094 -0.398 0.000 1.084 246 V CA -2.794 59.304 62.300 -0.336 0.000 0.963 246 V CB 1.415 33.041 31.823 -0.328 0.000 1.025 246 V HN 0.716 nan 8.190 nan 0.000 0.432 247 P HA 0.229 nan 4.420 nan 0.000 0.269 247 P C 0.046 177.441 177.300 0.158 0.000 1.215 247 P CA 0.275 63.279 63.100 -0.160 0.000 0.780 247 P CB 0.388 31.839 31.700 -0.415 0.000 0.898 248 S N 0.576 116.519 115.700 0.404 0.000 2.569 248 S HA 0.001 4.470 4.470 -0.000 0.000 0.274 248 S C 0.324 175.357 174.600 0.722 0.000 1.353 248 S CA -0.113 58.520 58.200 0.721 0.000 1.023 248 S CB -0.357 63.178 63.200 0.559 0.000 0.876 248 S HN 0.428 nan 8.310 nan 0.000 0.540 249 H N 0.749 120.179 119.070 0.599 0.000 2.707 249 H HA 0.323 4.879 4.556 -0.000 0.000 0.359 249 H C 0.677 176.252 175.328 0.410 0.000 1.113 249 H CA 0.097 56.419 56.048 0.457 0.000 1.422 249 H CB 0.730 30.749 29.762 0.428 0.000 1.443 249 H HN 0.659 nan 8.280 nan 0.000 0.591 250 T N -0.428 114.371 114.554 0.410 0.000 2.916 250 T HA 0.335 4.685 4.350 -0.000 0.000 0.305 250 T C -0.615 174.224 174.700 0.232 0.000 1.119 250 T CA -1.002 61.276 62.100 0.297 0.000 1.008 250 T CB 1.183 70.129 68.868 0.130 0.000 1.129 250 T HN 0.229 nan 8.240 nan 0.000 0.480 251 V N 3.223 123.271 119.914 0.223 0.000 2.530 251 V HA 0.522 4.642 4.120 -0.000 0.000 0.282 251 V C 0.833 176.953 176.094 0.044 0.000 1.048 251 V CA -0.372 62.033 62.300 0.175 0.000 0.997 251 V CB 0.646 32.619 31.823 0.249 0.000 0.987 251 V HN 0.948 nan 8.190 nan 0.000 0.477 252 V N 2.182 122.093 119.914 -0.006 0.000 2.994 252 V HA 1.095 5.215 4.120 -0.000 0.000 0.318 252 V C -0.065 175.990 176.094 -0.065 0.000 1.085 252 V CA -0.368 61.918 62.300 -0.024 0.000 0.998 252 V CB 1.593 33.419 31.823 0.006 0.000 1.063 252 V HN 1.223 nan 8.190 nan 0.000 0.447 253 A N 2.150 124.944 122.820 -0.042 0.000 2.557 253 A HA 0.780 5.100 4.320 -0.000 0.000 0.292 253 A C -0.440 177.129 177.584 -0.025 0.000 1.139 253 A CA -1.203 50.805 52.037 -0.049 0.000 0.665 253 A CB 1.225 20.202 19.000 -0.039 0.000 1.285 253 A HN 0.901 nan 8.150 nan 0.000 0.433 254 R N 0.109 120.594 120.500 -0.024 0.000 2.694 254 R HA 0.286 4.626 4.340 -0.000 0.000 0.268 254 R C 1.265 177.565 176.300 -0.000 0.000 1.061 254 R CA 0.487 56.580 56.100 -0.012 0.000 1.133 254 R CB 0.755 31.046 30.300 -0.015 0.000 1.020 254 R HN 0.763 nan 8.270 nan 0.000 0.475 255 S N 1.666 117.370 115.700 0.008 0.000 2.371 255 S HA -0.023 4.446 4.470 -0.000 0.000 0.224 255 S C 0.832 175.439 174.600 0.012 0.000 1.029 255 S CA 0.800 59.010 58.200 0.016 0.000 0.978 255 S CB 0.221 63.437 63.200 0.026 0.000 0.833 255 S HN 0.510 nan 8.310 nan 0.000 0.466 256 M N 0.708 120.312 119.600 0.007 0.000 2.205 256 M HA 0.479 4.959 4.480 -0.000 0.000 0.344 256 M C 0.512 176.814 176.300 0.004 0.000 1.085 256 M CA 0.327 55.631 55.300 0.007 0.000 1.001 256 M CB 1.153 33.756 32.600 0.005 0.000 1.626 256 M HN 0.435 nan 8.290 nan 0.000 0.442 257 G N 3.119 111.923 108.800 0.006 0.000 2.305 257 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 257 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 257 G C 0.440 175.342 174.900 0.003 0.000 1.036 257 G CA 0.411 45.514 45.100 0.005 0.000 0.887 257 G HN 1.090 nan 8.290 nan 0.000 0.505 258 G N -0.734 108.069 108.800 0.005 0.000 3.042 258 G HA2 0.360 4.320 3.960 -0.000 0.000 0.212 258 G HA3 0.360 4.320 3.960 -0.000 0.000 0.212 258 G C 0.884 175.790 174.900 0.009 0.000 1.166 258 G CA 0.570 45.669 45.100 0.000 0.000 0.767 258 G HN 0.977 nan 8.290 nan 0.000 0.546 259 K N 0.298 120.711 120.400 0.022 0.000 3.129 259 K HA -0.188 4.132 4.320 -0.000 0.000 0.273 259 K C 1.662 178.298 176.600 0.060 0.000 1.123 259 K CA 0.793 57.103 56.287 0.038 0.000 0.800 259 K CB -0.864 31.656 32.500 0.034 0.000 1.238 259 K HN 0.631 nan 8.250 nan 0.000 0.492 260 E N 1.290 121.524 120.200 0.057 0.000 2.160 260 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 260 E C 1.273 177.954 176.600 0.135 0.000 0.991 260 E CA 2.129 58.577 56.400 0.080 0.000 0.810 260 E CB -0.152 29.578 29.700 0.049 0.000 0.742 260 E HN 0.649 nan 8.360 nan 0.000 0.466 261 D N 1.766 122.238 120.400 0.119 0.000 2.117 261 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 261 D C 2.352 178.759 176.300 0.179 0.000 0.982 261 D CA 0.862 54.957 54.000 0.159 0.000 0.828 261 D CB -0.676 40.190 40.800 0.111 0.000 0.967 261 D HN 0.319 nan 8.370 nan 0.000 0.464 262 L N 0.065 121.363 121.223 0.124 0.000 2.109 262 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 262 L C 2.862 179.807 176.870 0.125 0.000 1.086 262 L CA 0.472 55.373 54.840 0.102 0.000 0.760 262 L CB -0.310 41.792 42.059 0.071 0.000 0.910 262 L HN -0.054 nan 8.230 nan 0.000 0.437 263 I N -0.848 119.818 120.570 0.159 0.000 2.226 263 I HA -0.338 3.831 4.170 -0.000 0.000 0.245 263 I C 2.468 178.725 176.117 0.233 0.000 1.100 263 I CA 1.620 63.044 61.300 0.206 0.000 1.374 263 I CB -0.379 37.732 38.000 0.186 0.000 1.057 263 I HN 0.514 nan 8.210 nan 0.000 0.413 264 W N 2.329 123.672 121.300 0.071 0.000 2.379 264 W HA -0.233 4.427 4.660 0.000 0.000 0.307 264 W C 2.314 178.881 176.519 0.080 0.000 1.200 264 W CA 1.731 59.115 57.345 0.065 0.000 1.297 264 W CB -0.129 29.367 29.460 0.061 0.000 1.140 264 W HN 0.198 nan 8.180 nan 0.000 0.507 265 E N 0.804 120.940 120.200 -0.106 0.000 2.085 265 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 265 E C 2.339 178.827 176.600 -0.186 0.000 0.994 265 E CA 1.867 58.136 56.400 -0.218 0.000 0.801 265 E CB -0.523 29.160 29.700 -0.028 0.000 0.743 265 E HN 0.261 nan 8.360 nan 0.000 0.453 266 L N 0.726 121.913 121.223 -0.060 0.000 1.989 266 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 266 L C 2.166 179.039 176.870 0.004 0.000 1.071 266 L CA 1.713 56.550 54.840 -0.004 0.000 0.749 266 L CB -0.354 41.751 42.059 0.077 0.000 0.890 266 L HN 0.221 nan 8.230 nan 0.000 0.431 267 L N -0.444 120.746 121.223 -0.056 0.000 2.156 267 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 267 L C 2.290 179.090 176.870 -0.116 0.000 1.095 267 L CA 1.142 55.911 54.840 -0.118 0.000 0.770 267 L CB -0.758 41.039 42.059 -0.437 0.000 0.914 267 L HN 0.418 nan 8.230 nan 0.000 0.439 268 N N 0.214 118.623 118.700 -0.484 0.000 2.171 268 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 268 N C 1.904 177.291 175.510 -0.205 0.000 1.021 268 N CA 1.323 54.024 53.050 -0.581 0.000 0.854 268 N CB 0.075 37.801 38.487 -1.267 0.000 0.994 268 N HN 0.290 nan 8.380 nan 0.000 0.426 269 Q N -0.539 119.176 119.800 -0.143 0.000 2.123 269 Q HA 0.045 4.385 4.340 -0.000 0.000 0.199 269 Q C 2.016 178.093 176.000 0.128 0.000 0.966 269 Q CA 1.264 57.075 55.803 0.014 0.000 0.845 269 Q CB -0.141 28.600 28.738 0.004 0.000 0.907 269 Q HN 0.463 nan 8.270 nan 0.000 0.439 270 A N 1.877 124.783 122.820 0.143 0.000 1.902 270 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 270 A C 2.082 179.781 177.584 0.192 0.000 1.181 270 A CA 1.806 54.022 52.037 0.298 0.000 0.623 270 A CB -0.628 18.624 19.000 0.421 0.000 0.818 270 A HN 0.535 nan 8.150 nan 0.000 0.443 271 Q N -0.775 119.092 119.800 0.112 0.000 2.297 271 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 271 Q C 1.746 177.735 176.000 -0.019 0.000 0.962 271 Q CA 1.444 57.260 55.803 0.022 0.000 0.879 271 Q CB -0.292 28.468 28.738 0.037 0.000 0.947 271 Q HN 0.769 nan 8.270 nan 0.000 0.462 272 E N -0.107 120.079 120.200 -0.024 0.000 2.158 272 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 272 E C 1.204 177.638 176.600 -0.278 0.000 0.982 272 E CA 1.023 57.350 56.400 -0.123 0.000 0.823 272 E CB 0.156 29.778 29.700 -0.130 0.000 0.766 272 E HN 0.581 nan 8.360 nan 0.000 0.468 273 H N -1.883 117.004 119.070 -0.305 0.000 2.418 273 H HA 0.094 4.650 4.556 -0.000 0.000 0.300 273 H C 0.377 175.217 175.328 -0.812 0.000 1.041 273 H CA 1.187 56.837 56.048 -0.662 0.000 1.364 273 H CB 0.357 29.494 29.762 -1.042 0.000 1.439 273 H HN 0.112 nan 8.280 nan 0.000 0.540 274 F N -0.074 119.946 119.950 0.118 0.000 2.735 274 F HA 0.362 4.889 4.527 -0.000 0.000 0.308 274 F C 1.420 177.114 175.800 -0.176 0.000 1.112 274 F CA -0.278 57.724 58.000 0.003 0.000 1.235 274 F CB 0.007 39.097 39.000 0.150 0.000 1.027 274 F HN 0.067 nan 8.300 nan 0.000 0.528 275 G N 0.053 108.822 108.800 -0.052 0.000 2.479 275 G HA2 0.064 4.024 3.960 -0.000 0.000 0.275 275 G HA3 0.064 4.024 3.960 -0.000 0.000 0.275 275 G C 0.093 174.972 174.900 -0.034 0.000 1.421 275 G CA -0.584 44.462 45.100 -0.090 0.000 1.059 275 G HN -0.122 nan 8.290 nan 0.000 0.535 276 K N 1.302 121.731 120.400 0.048 0.000 2.430 276 K HA 0.007 4.327 4.320 -0.000 0.000 0.280 276 K C 0.128 176.688 176.600 -0.068 0.000 1.063 276 K CA 0.560 56.818 56.287 -0.048 0.000 1.071 276 K CB 0.097 32.465 32.500 -0.220 0.000 0.899 276 K HN 0.568 nan 8.250 nan 0.000 0.473 277 D N 2.324 122.679 120.400 -0.075 0.000 3.039 277 D HA -0.217 4.423 4.640 -0.000 0.000 0.222 277 D C 0.812 177.084 176.300 -0.046 0.000 1.179 277 D CA 0.804 54.769 54.000 -0.059 0.000 0.880 277 D CB -0.001 40.767 40.800 -0.052 0.000 1.115 277 D HN 0.485 nan 8.370 nan 0.000 0.416 278 K N 0.004 120.375 120.400 -0.047 0.000 2.044 278 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 278 K C 1.230 177.810 176.600 -0.033 0.000 1.049 278 K CA 0.693 56.948 56.287 -0.055 0.000 0.945 278 K CB 0.168 32.619 32.500 -0.082 0.000 0.724 278 K HN 0.231 nan 8.250 nan 0.000 0.440 279 S N -0.428 115.281 115.700 0.014 0.000 2.548 279 S HA 0.325 4.795 4.470 -0.000 0.000 0.286 279 S C 0.265 174.893 174.600 0.047 0.000 1.098 279 S CA -0.702 57.538 58.200 0.068 0.000 0.930 279 S CB 1.837 65.168 63.200 0.218 0.000 1.070 279 S HN 0.012 nan 8.310 nan 0.000 0.480 280 K N 1.636 122.063 120.400 0.044 0.000 2.243 280 K HA 0.093 4.413 4.320 -0.000 0.000 0.201 280 K C 1.419 178.035 176.600 0.028 0.000 1.051 280 K CA 0.711 57.010 56.287 0.020 0.000 0.970 280 K CB 0.073 32.586 32.500 0.021 0.000 0.755 280 K HN 0.658 nan 8.250 nan 0.000 0.465 281 E N -0.427 119.815 120.200 0.071 0.000 2.107 281 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 281 E C -0.153 176.402 176.600 -0.075 0.000 0.982 281 E CA 0.699 57.134 56.400 0.058 0.000 0.809 281 E CB 0.223 30.010 29.700 0.144 0.000 0.756 281 E HN 0.017 nan 8.360 nan 0.000 0.459 282 F N 0.237 119.999 119.950 -0.314 0.000 2.628 282 F HA 0.292 4.819 4.527 -0.000 0.000 0.309 282 F C -1.810 173.861 175.800 -0.216 0.000 1.108 282 F CA -0.923 56.776 58.000 -0.502 0.000 0.971 282 F CB 1.804 40.035 39.000 -1.283 0.000 1.279 282 F HN -0.353 nan 8.300 nan 0.000 0.441 283 Q N 4.620 123.702 119.800 -1.197 0.000 2.337 283 Q HA 0.468 4.808 4.340 -0.000 0.000 0.270 283 Q C -0.147 175.142 176.000 -1.185 0.000 1.043 283 Q CA -0.623 54.670 55.803 -0.850 0.000 0.794 283 Q CB 2.155 30.608 28.738 -0.476 0.000 1.281 283 Q HN 0.676 nan 8.270 nan 0.000 0.446 284 L N 0.923 121.607 121.223 -0.897 0.000 2.109 284 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 284 L C 0.440 176.803 176.870 -0.845 0.000 1.086 284 L CA 1.437 55.691 54.840 -0.978 0.000 0.760 284 L CB -0.022 41.242 42.059 -1.325 0.000 0.910 284 L HN 0.669 nan 8.230 nan 0.000 0.437 285 F N -0.952 118.820 119.950 -0.296 0.000 2.819 285 F HA 0.391 4.918 4.527 -0.000 0.000 0.294 285 F C 0.763 176.443 175.800 -0.201 0.000 1.166 285 F CA -0.466 57.401 58.000 -0.222 0.000 1.374 285 F CB -0.636 38.180 39.000 -0.307 0.000 0.956 285 F HN 0.014 nan 8.300 nan 0.000 0.509 286 S N -1.696 113.928 115.700 -0.127 0.000 2.636 286 S HA 0.776 5.246 4.470 -0.000 0.000 0.266 286 S C -0.789 173.715 174.600 -0.160 0.000 1.147 286 S CA -0.623 57.508 58.200 -0.116 0.000 0.815 286 S CB 1.952 65.073 63.200 -0.131 0.000 1.119 286 S HN 0.085 nan 8.310 nan 0.000 0.470 287 S N 0.428 116.057 115.700 -0.118 0.000 2.608 287 S HA 0.569 5.039 4.470 -0.000 0.000 0.285 287 S C -2.708 171.805 174.600 -0.144 0.000 1.108 287 S CA -0.616 57.517 58.200 -0.111 0.000 0.858 287 S CB 1.598 64.793 63.200 -0.007 0.000 1.077 287 S HN 0.696 nan 8.310 nan 0.000 0.450 288 P HA 0.149 nan 4.420 nan 0.000 0.241 288 P C 0.461 177.545 177.300 -0.360 0.000 1.191 288 P CA 0.513 63.420 63.100 -0.322 0.000 0.771 288 P CB -0.144 31.323 31.700 -0.387 0.000 0.929 289 H N -0.600 118.445 119.070 -0.041 0.000 2.575 289 H HA 0.418 4.974 4.556 -0.000 0.000 0.267 289 H C 1.328 176.544 175.328 -0.187 0.000 0.966 289 H CA 1.032 57.023 56.048 -0.094 0.000 1.165 289 H CB 0.781 30.533 29.762 -0.017 0.000 1.433 289 H HN 0.217 nan 8.280 nan 0.000 0.544 290 G N 0.234 109.022 108.800 -0.019 0.000 2.356 290 G HA2 0.108 4.068 3.960 -0.000 0.000 0.300 290 G HA3 0.108 4.068 3.960 -0.000 0.000 0.300 290 G C -1.443 173.478 174.900 0.034 0.000 1.331 290 G CA -1.054 44.039 45.100 -0.012 0.000 0.905 290 G HN 0.000 nan 8.290 nan 0.000 0.587 291 K N 0.247 120.686 120.400 0.065 0.000 2.118 291 K HA 0.526 4.846 4.320 -0.000 0.000 0.254 291 K C -0.506 176.168 176.600 0.123 0.000 0.961 291 K CA -0.507 55.821 56.287 0.068 0.000 0.876 291 K CB 1.218 33.746 32.500 0.048 0.000 1.077 291 K HN 0.528 nan 8.250 nan 0.000 0.440 292 D N 1.023 121.494 120.400 0.118 0.000 2.837 292 D HA -0.187 4.453 4.640 -0.000 0.000 0.230 292 D C -0.554 175.859 176.300 0.189 0.000 1.152 292 D CA 0.896 55.000 54.000 0.175 0.000 0.736 292 D CB -1.324 39.612 40.800 0.226 0.000 1.084 292 D HN 0.372 nan 8.370 nan 0.000 0.429 293 L N 0.297 121.604 121.223 0.140 0.000 2.313 293 L HA 0.263 4.603 4.340 -0.000 0.000 0.282 293 L C 2.060 178.927 176.870 -0.005 0.000 1.092 293 L CA -0.470 54.437 54.840 0.110 0.000 0.831 293 L CB 0.650 42.775 42.059 0.110 0.000 1.159 293 L HN 0.149 nan 8.230 nan 0.000 0.442 294 L N 1.387 122.568 121.223 -0.069 0.000 3.417 294 L HA -0.341 3.999 4.340 -0.000 0.000 0.368 294 L C -0.314 176.157 176.870 -0.665 0.000 0.810 294 L CA 1.511 56.085 54.840 -0.444 0.000 3.108 294 L CB -1.094 40.470 42.059 -0.825 0.000 0.687 294 L HN 0.431 nan 8.230 nan 0.000 0.756 295 F N -0.874 119.202 119.950 0.210 0.000 2.629 295 F HA 0.523 5.050 4.527 -0.000 0.000 0.316 295 F C 0.371 176.330 175.800 0.265 0.000 1.081 295 F CA -1.026 57.162 58.000 0.313 0.000 0.954 295 F CB 1.103 40.332 39.000 0.381 0.000 1.337 295 F HN -0.261 nan 8.300 nan 0.000 0.474 296 K N 0.758 121.420 120.400 0.436 0.000 2.350 296 K HA 0.097 4.417 4.320 -0.000 0.000 0.279 296 K C -0.074 176.610 176.600 0.140 0.000 1.027 296 K CA -0.145 56.261 56.287 0.199 0.000 0.969 296 K CB 0.689 33.202 32.500 0.022 0.000 0.954 296 K HN 0.522 nan 8.250 nan 0.000 0.474 297 D N 0.568 120.999 120.400 0.051 0.000 2.178 297 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 297 D C 1.544 177.770 176.300 -0.124 0.000 0.980 297 D CA 1.421 55.419 54.000 -0.002 0.000 0.842 297 D CB 0.058 40.833 40.800 -0.042 0.000 0.948 297 D HN 0.537 nan 8.370 nan 0.000 0.472 298 S N -0.639 114.958 115.700 -0.173 0.000 2.607 298 S HA 0.247 4.717 4.470 -0.000 0.000 0.224 298 S C 0.937 175.505 174.600 -0.054 0.000 0.969 298 S CA -0.097 57.998 58.200 -0.175 0.000 0.927 298 S CB -0.124 62.880 63.200 -0.327 0.000 0.772 298 S HN 0.213 nan 8.310 nan 0.000 0.533 299 A N 0.907 123.561 122.820 -0.276 0.000 2.371 299 A HA 0.544 4.864 4.320 -0.000 0.000 0.257 299 A C 0.417 177.217 177.584 -1.307 0.000 1.089 299 A CA -0.306 51.277 52.037 -0.757 0.000 0.794 299 A CB 0.134 18.553 19.000 -0.968 0.000 1.029 299 A HN 0.518 nan 8.150 nan 0.000 0.488 300 H N -0.194 118.033 119.070 -1.405 0.000 2.874 300 H HA 0.428 4.984 4.556 -0.000 0.000 0.264 300 H C 0.956 175.404 175.328 -1.467 0.000 1.007 300 H CA 0.842 56.182 56.048 -1.180 0.000 1.207 300 H CB 0.964 30.376 29.762 -0.583 0.000 1.487 300 H HN 1.047 nan 8.280 nan 0.000 0.505 301 G N -1.065 106.536 108.800 -1.999 0.000 2.336 301 G HA2 0.306 4.266 3.960 -0.000 0.000 0.286 301 G HA3 0.306 4.266 3.960 -0.000 0.000 0.286 301 G C -1.867 172.293 174.900 -1.234 0.000 1.269 301 G CA -0.887 43.340 45.100 -1.456 0.000 0.873 301 G HN -0.023 nan 8.290 nan 0.000 0.494 302 F N -0.545 119.420 119.950 0.025 0.000 2.588 302 F HA 0.866 5.392 4.527 -0.000 0.000 0.314 302 F C 0.054 176.200 175.800 0.577 0.000 1.069 302 F CA -0.967 57.209 58.000 0.293 0.000 0.931 302 F CB 2.351 41.537 39.000 0.309 0.000 1.260 302 F HN 0.347 nan 8.300 nan 0.000 0.465 303 L N 1.786 123.402 121.223 0.655 0.000 2.431 303 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 303 L C -0.502 176.377 176.870 0.015 0.000 0.978 303 L CA -0.914 54.121 54.840 0.324 0.000 0.822 303 L CB 2.492 44.681 42.059 0.216 0.000 1.310 303 L HN 0.550 nan 8.230 nan 0.000 0.409 304 K N 1.747 121.816 120.400 -0.550 0.000 2.350 304 K HA 0.362 4.682 4.320 -0.000 0.000 0.279 304 K C -0.676 175.749 176.600 -0.291 0.000 1.027 304 K CA -0.477 55.400 56.287 -0.683 0.000 0.969 304 K CB 1.155 32.839 32.500 -1.359 0.000 0.954 304 K HN 0.321 nan 8.250 nan 0.000 0.474 305 V N 6.659 126.461 119.914 -0.188 0.000 2.686 305 V HA 0.109 4.229 4.120 -0.000 0.000 0.295 305 V C -1.930 174.103 176.094 -0.102 0.000 1.055 305 V CA -1.508 60.729 62.300 -0.106 0.000 1.050 305 V CB 0.801 32.528 31.823 -0.159 0.000 0.984 305 V HN 0.860 nan 8.190 nan 0.000 0.482 306 P HA 0.118 nan 4.420 nan 0.000 0.267 306 P C -2.563 174.717 177.300 -0.033 0.000 1.201 306 P CA -0.781 62.297 63.100 -0.037 0.000 0.775 306 P CB -0.302 31.401 31.700 0.004 0.000 0.854 307 P HA -0.032 nan 4.420 nan 0.000 0.260 307 P C 0.138 177.436 177.300 -0.003 0.000 1.172 307 P CA 0.594 63.683 63.100 -0.019 0.000 0.760 307 P CB 0.025 31.718 31.700 -0.012 0.000 0.773 308 R N -0.144 120.355 120.500 -0.001 0.000 3.989 308 R HA -0.249 4.091 4.340 -0.000 0.000 0.335 308 R C 0.557 176.866 176.300 0.015 0.000 1.223 308 R CA 0.531 56.636 56.100 0.009 0.000 0.962 308 R CB -2.129 28.180 30.300 0.014 0.000 1.393 308 R HN 0.508 nan 8.270 nan 0.000 0.554 309 M N 2.603 122.212 119.600 0.014 0.000 2.252 309 M HA -0.024 4.456 4.480 -0.000 0.000 0.348 309 M C 0.499 176.815 176.300 0.027 0.000 1.334 309 M CA 0.571 55.890 55.300 0.031 0.000 1.071 309 M CB 0.417 33.050 32.600 0.055 0.000 1.763 309 M HN 0.117 nan 8.290 nan 0.000 0.452 310 D N 3.596 124.012 120.400 0.027 0.000 2.478 310 D HA 0.468 5.108 4.640 -0.000 0.000 0.263 310 D C 0.798 177.098 176.300 0.000 0.000 1.153 310 D CA -0.197 53.803 54.000 -0.001 0.000 1.038 310 D CB 0.567 41.341 40.800 -0.043 0.000 1.120 310 D HN 0.591 nan 8.370 nan 0.000 0.564 311 A N 0.203 122.982 122.820 -0.068 0.000 1.892 311 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 311 A C 1.866 179.484 177.584 0.056 0.000 1.188 311 A CA 1.885 53.938 52.037 0.027 0.000 0.631 311 A CB -0.855 18.141 19.000 -0.006 0.000 0.822 311 A HN 0.619 nan 8.150 nan 0.000 0.447 312 K N -0.931 119.393 120.400 -0.126 0.000 2.032 312 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 312 K C 2.179 178.799 176.600 0.034 0.000 1.048 312 K CA 1.748 58.023 56.287 -0.021 0.000 0.927 312 K CB -0.371 32.077 32.500 -0.087 0.000 0.712 312 K HN 0.514 nan 8.250 nan 0.000 0.441 313 M N -0.113 119.508 119.600 0.035 0.000 2.065 313 M HA -0.227 4.253 4.480 -0.000 0.000 0.259 313 M C 2.359 178.716 176.300 0.095 0.000 1.069 313 M CA 1.735 57.075 55.300 0.066 0.000 1.110 313 M CB -0.532 32.107 32.600 0.065 0.000 1.328 313 M HN 0.147 nan 8.290 nan 0.000 0.405 314 Y N 1.459 121.765 120.300 0.010 0.000 2.097 314 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 314 Y C 1.947 177.858 175.900 0.018 0.000 1.152 314 Y CA 1.761 59.873 58.100 0.019 0.000 1.136 314 Y CB -0.617 37.858 38.460 0.025 0.000 0.975 314 Y HN 0.089 nan 8.280 nan 0.000 0.498 315 L N -0.004 121.120 121.223 -0.164 0.000 2.127 315 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 315 L C 1.283 178.045 176.870 -0.180 0.000 1.089 315 L CA 0.978 55.656 54.840 -0.269 0.000 0.757 315 L CB -1.341 40.726 42.059 0.014 0.000 0.899 315 L HN 0.559 nan 8.230 nan 0.000 0.434 316 G N -2.596 106.166 108.800 -0.062 0.000 2.663 316 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.686 316 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.686 316 G C -0.246 174.689 174.900 0.058 0.000 1.246 316 G CA -0.099 45.001 45.100 0.000 0.000 0.795 316 G HN 0.027 nan 8.290 nan 0.000 0.627 317 Y N 0.795 121.090 120.300 -0.008 0.000 2.097 317 Y HA -0.159 4.391 4.550 0.000 0.000 0.282 317 Y C 2.885 178.782 175.900 -0.004 0.000 1.152 317 Y CA 2.854 60.950 58.100 -0.006 0.000 1.136 317 Y CB 0.049 38.500 38.460 -0.014 0.000 0.975 317 Y HN 0.675 nan 8.280 nan 0.000 0.498 318 E N -0.653 119.604 120.200 0.095 0.000 2.033 318 E HA -0.325 4.025 4.350 -0.000 0.000 0.199 318 E C 2.100 178.663 176.600 -0.062 0.000 1.011 318 E CA 1.985 58.398 56.400 0.021 0.000 0.815 318 E CB -1.271 28.464 29.700 0.059 0.000 0.755 318 E HN 0.635 nan 8.360 nan 0.000 0.451 319 Y N 1.499 121.717 120.300 -0.137 0.000 2.165 319 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 319 Y C 2.424 178.199 175.900 -0.209 0.000 1.155 319 Y CA 1.345 59.356 58.100 -0.148 0.000 1.164 319 Y CB -0.198 38.189 38.460 -0.122 0.000 0.978 319 Y HN -0.171 nan 8.280 nan 0.000 0.513 320 V N -1.010 118.818 119.914 -0.143 0.000 2.515 320 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 320 V C 2.165 178.036 176.094 -0.371 0.000 1.058 320 V CA 2.192 64.324 62.300 -0.280 0.000 1.064 320 V CB -1.007 30.689 31.823 -0.211 0.000 0.675 320 V HN 0.442 nan 8.190 nan 0.000 0.461 321 T N 0.718 115.025 114.554 -0.411 0.000 2.737 321 T HA -0.136 4.213 4.350 -0.000 0.000 0.265 321 T C 2.102 176.627 174.700 -0.291 0.000 1.038 321 T CA 1.601 63.479 62.100 -0.371 0.000 1.144 321 T CB -0.423 68.231 68.868 -0.358 0.000 0.866 321 T HN 0.563 nan 8.240 nan 0.000 0.434 322 A N 1.331 123.969 122.820 -0.303 0.000 2.024 322 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 322 A C 2.168 179.545 177.584 -0.344 0.000 1.164 322 A CA 1.003 52.859 52.037 -0.302 0.000 0.643 322 A CB -0.638 18.167 19.000 -0.324 0.000 0.806 322 A HN 0.396 nan 8.150 nan 0.000 0.451 323 I N -0.313 120.009 120.570 -0.414 0.000 2.193 323 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 323 I C 2.552 178.502 176.117 -0.278 0.000 1.084 323 I CA 1.314 62.375 61.300 -0.397 0.000 1.365 323 I CB -1.378 36.288 38.000 -0.558 0.000 1.064 323 I HN 0.374 nan 8.210 nan 0.000 0.410 324 R N 0.845 121.192 120.500 -0.254 0.000 2.091 324 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 324 R C 2.038 178.235 176.300 -0.172 0.000 1.136 324 R CA 1.695 57.690 56.100 -0.174 0.000 0.959 324 R CB -0.613 29.595 30.300 -0.153 0.000 0.856 324 R HN 0.524 nan 8.270 nan 0.000 0.437 325 N N 0.592 119.173 118.700 -0.198 0.000 2.069 325 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 325 N C 1.771 177.121 175.510 -0.266 0.000 1.031 325 N CA 0.789 53.716 53.050 -0.205 0.000 0.852 325 N CB -0.053 38.315 38.487 -0.198 0.000 1.018 325 N HN 0.086 nan 8.380 nan 0.000 0.423 326 L N 1.641 122.700 121.223 -0.273 0.000 2.027 326 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 326 L C 2.066 178.784 176.870 -0.254 0.000 1.074 326 L CA 1.563 56.212 54.840 -0.317 0.000 0.745 326 L CB -0.703 41.218 42.059 -0.231 0.000 0.898 326 L HN 0.185 nan 8.230 nan 0.000 0.433 327 R N 0.771 121.173 120.500 -0.163 0.000 2.105 327 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 327 R C 0.435 176.681 176.300 -0.091 0.000 1.135 327 R CA 0.931 56.978 56.100 -0.090 0.000 0.967 327 R CB -0.386 29.880 30.300 -0.056 0.000 0.861 327 R HN 0.585 nan 8.270 nan 0.000 0.442 328 E N 0.795 120.919 120.200 -0.127 0.000 2.490 328 E HA 0.255 4.605 4.350 -0.000 0.000 0.232 328 E C 0.090 176.591 176.600 -0.166 0.000 1.091 328 E CA -0.426 55.912 56.400 -0.103 0.000 1.050 328 E CB 0.777 30.429 29.700 -0.079 0.000 1.342 328 E HN 0.169 nan 8.360 nan 0.000 0.454 329 G N 1.587 110.257 108.800 -0.217 0.000 2.670 329 G HA2 0.132 4.092 3.960 -0.000 0.000 0.233 329 G HA3 0.132 4.092 3.960 -0.000 0.000 0.233 329 G C -0.033 174.793 174.900 -0.123 0.000 1.251 329 G CA 0.352 45.228 45.100 -0.374 0.000 0.849 329 G HN 0.293 nan 8.290 nan 0.000 0.588 330 T N -0.588 113.925 114.554 -0.068 0.000 3.128 330 T HA 0.418 4.768 4.350 -0.000 0.000 0.363 330 T C -0.746 174.002 174.700 0.080 0.000 1.610 330 T CA -0.549 61.565 62.100 0.022 0.000 1.126 330 T CB 0.822 69.670 68.868 -0.033 0.000 1.416 330 T HN 0.867 nan 8.240 nan 0.000 0.480 331 c N 0.000 118.649 118.600 0.081 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.369 56.329 0.067 0.000 1.963 331 c CB 0.000 42.557 42.510 0.078 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568