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 1gd1_1_O DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.569 177.584 -0.025 0.000 1.274 0 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 0 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 1 V N 3.487 123.382 119.914 -0.032 0.000 2.508 1 V HA 0.248 4.399 4.120 0.052 0.000 0.281 1 V C 0.026 176.095 176.094 -0.042 0.000 1.041 1 V CA 0.059 62.337 62.300 -0.035 0.000 1.016 1 V CB 0.729 32.529 31.823 -0.039 0.000 0.984 1 V HN 0.427 nan 8.190 nan 0.000 0.478 2 K N 3.914 124.292 120.400 -0.038 0.000 2.249 2 K HA 0.588 4.939 4.320 0.052 0.000 0.280 2 K C -0.789 175.765 176.600 -0.077 0.000 1.033 2 K CA -0.379 55.885 56.287 -0.039 0.000 0.946 2 K CB 1.514 34.006 32.500 -0.014 0.000 1.005 2 K HN 0.438 nan 8.250 nan 0.000 0.469 3 V N 1.477 121.340 119.914 -0.084 0.000 2.680 3 V HA 0.583 4.734 4.120 0.052 0.000 0.309 3 V C 0.168 176.163 176.094 -0.165 0.000 1.052 3 V CA -0.838 61.376 62.300 -0.144 0.000 0.908 3 V CB 2.116 33.872 31.823 -0.111 0.000 1.001 3 V HN 0.954 nan 8.190 nan 0.000 0.431 4 G N 3.060 111.644 108.800 -0.361 0.000 2.482 4 G HA2 0.781 4.773 3.960 0.052 0.000 0.317 4 G HA3 0.781 4.773 3.960 0.052 0.000 0.317 4 G C -1.288 173.395 174.900 -0.362 0.000 1.241 4 G CA -0.588 44.246 45.100 -0.443 0.000 0.967 4 G HN 0.582 nan 8.290 nan 0.000 0.482 5 I N 1.346 121.862 120.570 -0.089 0.000 2.389 5 I HA 0.225 4.426 4.170 0.052 0.000 0.288 5 I C -0.616 175.593 176.117 0.154 0.000 0.999 5 I CA -0.879 60.437 61.300 0.027 0.000 1.129 5 I CB 2.163 40.266 38.000 0.171 0.000 1.288 5 I HN 0.326 nan 8.210 nan 0.000 0.444 6 N N 4.879 123.675 118.700 0.159 0.000 2.457 6 N HA 0.579 5.351 4.740 0.052 0.000 0.250 6 N C -0.252 175.429 175.510 0.284 0.000 0.982 6 N CA 0.158 53.395 53.050 0.312 0.000 0.941 6 N CB 1.112 39.843 38.487 0.407 0.000 1.120 6 N HN 0.852 nan 8.380 nan 0.000 0.505 7 G N 3.088 112.057 108.800 0.281 0.000 3.055 7 G HA2 -0.191 3.800 3.960 0.052 0.000 0.654 7 G HA3 -0.191 3.800 3.960 0.052 0.000 0.654 7 G C -0.716 174.367 174.900 0.306 0.000 1.134 7 G CA -0.792 44.461 45.100 0.254 0.000 1.049 7 G HN 0.483 nan 8.290 nan 0.000 0.458 8 F N 3.578 123.583 119.950 0.091 0.000 2.871 8 F HA 0.516 5.077 4.527 0.055 0.000 0.317 8 F C 1.202 177.039 175.800 0.062 0.000 1.193 8 F CA -0.224 57.813 58.000 0.063 0.000 1.311 8 F CB -0.117 38.901 39.000 0.029 0.000 1.380 8 F HN 0.599 nan 8.300 nan 0.000 0.557 9 G N 0.919 109.766 108.800 0.079 0.000 2.773 9 G HA2 0.139 4.130 3.960 0.052 0.000 0.186 9 G HA3 0.139 4.130 3.960 0.052 0.000 0.186 9 G C 1.132 176.015 174.900 -0.029 0.000 1.411 9 G CA -0.345 44.769 45.100 0.023 0.000 1.054 9 G HN 0.105 nan 8.290 nan 0.000 0.579 10 R N -0.582 119.935 120.500 0.027 0.000 2.083 10 R HA -0.037 4.335 4.340 0.052 0.000 0.237 10 R C 2.405 178.739 176.300 0.057 0.000 1.137 10 R CA 0.876 57.004 56.100 0.047 0.000 0.951 10 R CB -0.982 29.368 30.300 0.085 0.000 0.851 10 R HN 0.401 nan 8.270 nan 0.000 0.434 11 I N -0.031 120.592 120.570 0.088 0.000 2.233 11 I HA -0.075 4.126 4.170 0.052 0.000 0.243 11 I C 2.428 178.608 176.117 0.105 0.000 1.093 11 I CA 1.479 62.856 61.300 0.128 0.000 1.380 11 I CB -1.788 36.325 38.000 0.187 0.000 1.067 11 I HN 0.204 nan 8.210 nan 0.000 0.413 12 G N 1.139 110.002 108.800 0.106 0.000 2.440 12 G HA2 -0.241 3.750 3.960 0.052 0.000 0.218 12 G HA3 -0.241 3.750 3.960 0.052 0.000 0.218 12 G C 1.876 176.818 174.900 0.069 0.000 1.154 12 G CA 0.382 45.584 45.100 0.170 0.000 0.767 12 G HN 0.339 nan 8.290 nan 0.000 0.552 13 R N 0.074 120.431 120.500 -0.239 0.000 2.115 13 R HA 0.026 4.397 4.340 0.052 0.000 0.226 13 R C 2.274 178.539 176.300 -0.057 0.000 1.100 13 R CA 0.891 56.746 56.100 -0.408 0.000 0.980 13 R CB -0.266 29.652 30.300 -0.636 0.000 0.875 13 R HN 0.279 nan 8.270 nan 0.000 0.445 14 N N 0.515 119.199 118.700 -0.027 0.000 2.216 14 N HA -0.097 4.674 4.740 0.052 0.000 0.183 14 N C 1.899 177.405 175.510 -0.007 0.000 1.017 14 N CA 0.962 53.998 53.050 -0.022 0.000 0.861 14 N CB -0.047 38.426 38.487 -0.023 0.000 0.986 14 N HN 0.000 nan 8.380 nan 0.000 0.428 15 V N 1.247 121.185 119.914 0.041 0.000 2.343 15 V HA -0.204 3.948 4.120 0.052 0.000 0.247 15 V C 2.022 178.136 176.094 0.034 0.000 1.051 15 V CA 1.235 63.543 62.300 0.013 0.000 1.036 15 V CB -0.635 31.223 31.823 0.058 0.000 0.654 15 V HN 0.158 nan 8.190 nan 0.000 0.451 16 F N 1.161 121.125 119.950 0.024 0.000 2.069 16 F HA -0.205 4.352 4.527 0.051 0.000 0.298 16 F C 2.624 178.422 175.800 -0.004 0.000 1.113 16 F CA 1.886 59.930 58.000 0.074 0.000 1.214 16 F CB -0.246 38.911 39.000 0.262 0.000 0.978 16 F HN -0.048 nan 8.300 nan 0.000 0.474 17 R N 0.082 120.630 120.500 0.080 0.000 2.091 17 R HA -0.173 4.198 4.340 0.052 0.000 0.238 17 R C 2.430 178.635 176.300 -0.158 0.000 1.136 17 R CA 1.349 57.427 56.100 -0.035 0.000 0.959 17 R CB -0.912 29.392 30.300 0.007 0.000 0.856 17 R HN 0.421 nan 8.270 nan 0.000 0.437 18 A N 1.002 123.672 122.820 -0.249 0.000 1.930 18 A HA -0.066 4.285 4.320 0.052 0.000 0.217 18 A C 2.295 179.683 177.584 -0.327 0.000 1.175 18 A CA 1.557 53.309 52.037 -0.475 0.000 0.627 18 A CB -0.479 17.940 19.000 -0.968 0.000 0.815 18 A HN 0.403 nan 8.150 nan 0.000 0.443 19 A N -0.315 122.332 122.820 -0.288 0.000 2.067 19 A HA 0.080 4.431 4.320 0.052 0.000 0.219 19 A C 1.983 179.409 177.584 -0.263 0.000 1.158 19 A CA 1.068 52.951 52.037 -0.255 0.000 0.661 19 A CB -0.543 18.307 19.000 -0.250 0.000 0.801 19 A HN 0.478 nan 8.150 nan 0.000 0.452 20 L N -1.259 119.776 121.223 -0.313 0.000 2.265 20 L HA -0.161 4.210 4.340 0.052 0.000 0.215 20 L C 1.783 178.570 176.870 -0.138 0.000 1.117 20 L CA 1.408 56.100 54.840 -0.248 0.000 0.782 20 L CB -0.263 41.648 42.059 -0.248 0.000 0.914 20 L HN 0.333 nan 8.230 nan 0.000 0.441 21 K N -1.071 119.261 120.400 -0.113 0.000 2.358 21 K HA 0.088 4.439 4.320 0.052 0.000 0.197 21 K C 0.423 176.990 176.600 -0.054 0.000 1.025 21 K CA -0.185 56.067 56.287 -0.058 0.000 1.104 21 K CB 0.207 32.701 32.500 -0.011 0.000 0.855 21 K HN 0.076 nan 8.250 nan 0.000 0.531 22 N N 1.553 120.203 118.700 -0.083 0.000 2.421 22 N HA 0.120 4.891 4.740 0.052 0.000 0.285 22 N C -1.888 173.587 175.510 -0.058 0.000 1.027 22 N CA -1.742 51.269 53.050 -0.066 0.000 0.918 22 N CB 1.502 39.940 38.487 -0.081 0.000 1.152 22 N HN -0.152 nan 8.380 nan 0.000 0.485 23 P HA -0.010 nan 4.420 nan 0.000 0.216 23 P C 0.231 177.509 177.300 -0.037 0.000 1.153 23 P CA 1.037 64.116 63.100 -0.034 0.000 0.844 23 P CB 0.528 32.215 31.700 -0.022 0.000 0.787 24 D N 0.282 120.660 120.400 -0.037 0.000 2.277 24 D HA 0.032 4.704 4.640 0.052 0.000 0.208 24 D C 1.242 177.515 176.300 -0.045 0.000 0.962 24 D CA 0.713 54.691 54.000 -0.037 0.000 0.865 24 D CB -0.111 40.670 40.800 -0.031 0.000 0.939 24 D HN 0.371 nan 8.370 nan 0.000 0.510 25 I N -2.589 117.946 120.570 -0.057 0.000 3.002 25 I HA 0.586 4.787 4.170 0.052 0.000 0.310 25 I C -0.828 175.246 176.117 -0.072 0.000 1.087 25 I CA -1.168 60.093 61.300 -0.065 0.000 1.017 25 I CB 2.643 40.599 38.000 -0.073 0.000 1.226 25 I HN -0.319 nan 8.210 nan 0.000 0.443 26 E N 2.519 122.679 120.200 -0.066 0.000 2.287 26 E HA 0.510 4.891 4.350 0.052 0.000 0.274 26 E C -1.937 174.638 176.600 -0.042 0.000 0.896 26 E CA -0.763 55.600 56.400 -0.061 0.000 0.788 26 E CB 2.156 31.834 29.700 -0.038 0.000 1.244 26 E HN 0.628 nan 8.360 nan 0.000 0.408 27 V N 5.407 125.298 119.914 -0.038 0.000 2.455 27 V HA 0.078 4.229 4.120 0.052 0.000 0.273 27 V C 1.110 177.256 176.094 0.087 0.000 1.045 27 V CA 0.153 62.478 62.300 0.041 0.000 0.976 27 V CB 1.057 32.954 31.823 0.124 0.000 0.993 27 V HN 0.694 nan 8.190 nan 0.000 0.475 28 V N 2.108 122.061 119.914 0.066 0.000 3.635 28 V HA 0.772 4.923 4.120 0.052 0.000 0.266 28 V C 0.537 176.683 176.094 0.087 0.000 1.316 28 V CA 0.626 62.971 62.300 0.074 0.000 1.060 28 V CB 0.150 32.007 31.823 0.056 0.000 0.820 28 V HN 0.882 nan 8.190 nan 0.000 0.447 29 A N 0.419 123.298 122.820 0.099 0.000 2.589 29 A HA 0.826 5.177 4.320 0.052 0.000 0.296 29 A C -0.932 176.706 177.584 0.090 0.000 1.062 29 A CA 0.048 52.154 52.037 0.114 0.000 0.686 29 A CB 1.973 21.143 19.000 0.284 0.000 1.282 29 A HN 1.405 nan 8.150 nan 0.000 0.404 30 V N -0.622 119.278 119.914 -0.023 0.000 3.001 30 V HA 0.950 5.101 4.120 0.052 0.000 0.314 30 V C -0.791 175.303 176.094 -0.000 0.000 1.099 30 V CA -0.919 61.314 62.300 -0.111 0.000 0.989 30 V CB 2.006 33.418 31.823 -0.685 0.000 1.040 30 V HN 1.101 nan 8.190 nan 0.000 0.434 31 N N 1.317 120.072 118.700 0.091 0.000 2.249 31 N HA 0.616 5.387 4.740 0.052 0.000 0.296 31 N C -1.224 174.363 175.510 0.128 0.000 1.051 31 N CA -0.358 52.752 53.050 0.101 0.000 0.815 31 N CB 2.420 41.006 38.487 0.164 0.000 1.487 31 N HN 1.095 nan 8.380 nan 0.000 0.475 32 D N 1.711 122.170 120.400 0.098 0.000 3.057 32 D HA 0.340 5.012 4.640 0.052 0.000 0.328 32 D C -0.640 175.718 176.300 0.096 0.000 1.317 32 D CA -0.289 53.790 54.000 0.132 0.000 0.973 32 D CB 0.954 41.852 40.800 0.164 0.000 1.424 32 D HN 0.438 nan 8.370 nan 0.000 0.569 33 L N 1.051 122.329 121.223 0.091 0.000 3.141 33 L HA 0.288 4.659 4.340 0.052 0.000 0.267 33 L C 0.471 177.375 176.870 0.057 0.000 1.281 33 L CA 0.067 54.948 54.840 0.068 0.000 1.037 33 L CB 0.978 43.078 42.059 0.069 0.000 1.407 33 L HN 0.190 nan 8.230 nan 0.000 0.566 37 A N 0.970 123.802 122.820 0.020 0.000 1.972 37 A HA -0.181 4.170 4.320 0.052 0.000 0.219 37 A C 1.678 179.289 177.584 0.044 0.000 1.169 37 A CA 2.092 54.140 52.037 0.019 0.000 0.635 37 A CB -1.033 17.968 19.000 0.002 0.000 0.810 37 A HN 0.619 nan 8.150 nan 0.000 0.446 38 N N -0.480 118.246 118.700 0.045 0.000 2.084 38 N HA -0.101 4.671 4.740 0.052 0.000 0.190 38 N C 1.682 177.244 175.510 0.087 0.000 1.030 38 N CA 2.012 55.097 53.050 0.057 0.000 0.849 38 N CB -0.489 38.020 38.487 0.036 0.000 1.012 38 N HN 0.411 nan 8.380 nan 0.000 0.423 39 T N 1.188 115.788 114.554 0.076 0.000 2.708 39 T HA -0.027 4.354 4.350 0.052 0.000 0.266 39 T C 1.906 176.698 174.700 0.153 0.000 1.037 39 T CA 0.775 62.937 62.100 0.103 0.000 1.146 39 T CB -0.375 68.538 68.868 0.075 0.000 0.865 39 T HN 0.118 nan 8.240 nan 0.000 0.435 40 L N 0.780 122.089 121.223 0.143 0.000 2.042 40 L HA -0.126 4.245 4.340 0.052 0.000 0.210 40 L C 3.085 180.060 176.870 0.175 0.000 1.076 40 L CA 1.354 56.312 54.840 0.197 0.000 0.749 40 L CB -0.788 41.394 42.059 0.205 0.000 0.893 40 L HN 0.266 nan 8.230 nan 0.000 0.432 41 A N -0.637 122.261 122.820 0.129 0.000 1.933 41 A HA -0.288 4.063 4.320 0.052 0.000 0.218 41 A C 2.088 179.742 177.584 0.117 0.000 1.175 41 A CA 1.909 54.002 52.037 0.094 0.000 0.628 41 A CB -0.785 18.260 19.000 0.074 0.000 0.814 41 A HN 0.506 nan 8.150 nan 0.000 0.444 42 H N -0.216 118.903 119.070 0.081 0.000 2.326 42 H HA 0.035 4.621 4.556 0.051 0.000 0.301 42 H C 1.761 177.173 175.328 0.140 0.000 1.081 42 H CA 1.889 58.022 56.048 0.142 0.000 1.334 42 H CB -0.207 29.646 29.762 0.152 0.000 1.385 42 H HN 0.350 nan 8.280 nan 0.000 0.504 43 L N -0.476 120.839 121.223 0.153 0.000 2.141 43 L HA -0.130 4.242 4.340 0.052 0.000 0.209 43 L C 2.305 179.150 176.870 -0.043 0.000 1.094 43 L CA 0.746 55.621 54.840 0.060 0.000 0.763 43 L CB -0.282 41.823 42.059 0.077 0.000 0.908 43 L HN 0.320 nan 8.230 nan 0.000 0.437 44 L N -0.206 120.983 121.223 -0.056 0.000 2.109 44 L HA -0.158 4.213 4.340 0.052 0.000 0.207 44 L C 2.457 179.256 176.870 -0.119 0.000 1.086 44 L CA 1.728 56.507 54.840 -0.101 0.000 0.760 44 L CB -0.385 41.642 42.059 -0.052 0.000 0.910 44 L HN 0.042 nan 8.230 nan 0.000 0.437 45 K N -1.433 118.840 120.400 -0.210 0.000 2.001 45 K HA -0.106 4.245 4.320 0.052 0.000 0.208 45 K C -0.339 175.918 176.600 -0.572 0.000 1.048 45 K CA 1.184 57.196 56.287 -0.457 0.000 0.932 45 K CB -0.039 31.979 32.500 -0.805 0.000 0.715 45 K HN 0.160 nan 8.250 nan 0.000 0.437 46 Y N 0.627 120.832 120.300 -0.158 0.000 2.345 46 Y HA 0.243 4.823 4.550 0.051 0.000 0.331 46 Y C -0.678 175.164 175.900 -0.097 0.000 0.959 46 Y CA -1.500 56.509 58.100 -0.151 0.000 1.204 46 Y CB 1.201 39.487 38.460 -0.290 0.000 1.135 46 Y HN -0.062 nan 8.280 nan 0.000 0.477 47 D N 1.413 121.866 120.400 0.089 0.000 2.408 47 D HA 0.210 4.881 4.640 0.052 0.000 0.243 47 D C 0.308 176.639 176.300 0.051 0.000 1.075 47 D CA -0.097 53.946 54.000 0.071 0.000 0.832 47 D CB 1.937 42.794 40.800 0.095 0.000 1.162 47 D HN 0.501 nan 8.370 nan 0.000 0.515 48 S N 1.867 117.588 115.700 0.035 0.000 2.400 48 S HA -0.100 4.401 4.470 0.052 0.000 0.232 48 S C 1.839 176.407 174.600 -0.054 0.000 1.025 48 S CA 0.701 58.905 58.200 0.006 0.000 0.993 48 S CB 0.322 63.532 63.200 0.018 0.000 0.808 48 S HN 0.476 nan 8.310 nan 0.000 0.478 49 V N 0.384 120.225 119.914 -0.123 0.000 2.672 49 V HA 0.040 4.191 4.120 0.052 0.000 0.242 49 V C 1.410 177.214 176.094 -0.483 0.000 1.059 49 V CA 0.905 62.999 62.300 -0.344 0.000 1.081 49 V CB -0.350 31.186 31.823 -0.478 0.000 0.752 49 V HN 0.521 nan 8.190 nan 0.000 0.472 50 H N 0.013 119.086 119.070 0.005 0.000 2.549 50 H HA 0.440 5.032 4.556 0.059 0.000 0.279 50 H C 1.286 176.618 175.328 0.008 0.000 1.018 50 H CA 0.788 56.839 56.048 0.005 0.000 1.175 50 H CB 0.350 30.119 29.762 0.013 0.000 1.485 50 H HN 0.464 nan 8.280 nan 0.000 0.543 51 G N 1.868 110.711 108.800 0.072 0.000 2.698 51 G HA2 -0.292 3.699 3.960 0.052 0.000 0.233 51 G HA3 -0.292 3.699 3.960 0.052 0.000 0.233 51 G C -0.265 174.676 174.900 0.068 0.000 1.352 51 G CA -0.673 44.465 45.100 0.064 0.000 0.879 51 G HN 0.370 nan 8.290 nan 0.000 0.567 52 R N -0.805 119.731 120.500 0.059 0.000 2.590 52 R HA 0.355 4.726 4.340 0.052 0.000 0.274 52 R C 0.514 176.800 176.300 -0.023 0.000 1.061 52 R CA -0.527 55.575 56.100 0.003 0.000 1.081 52 R CB 0.559 30.869 30.300 0.017 0.000 0.984 52 R HN 0.584 nan 8.270 nan 0.000 0.448 53 L N 2.556 123.730 121.223 -0.080 0.000 2.331 53 L HA 0.082 4.453 4.340 0.052 0.000 0.278 53 L C -0.451 176.400 176.870 -0.032 0.000 1.106 53 L CA 0.400 55.219 54.840 -0.035 0.000 0.824 53 L CB 0.902 42.941 42.059 -0.033 0.000 1.142 53 L HN 0.496 nan 8.230 nan 0.000 0.443 54 D N 6.703 127.101 120.400 -0.004 0.000 2.524 54 D HA 0.534 5.205 4.640 0.052 0.000 0.222 54 D C -0.484 175.819 176.300 0.006 0.000 1.142 54 D CA 0.278 54.277 54.000 -0.002 0.000 0.973 54 D CB 0.792 41.595 40.800 0.004 0.000 1.025 54 D HN 0.701 nan 8.370 nan 0.000 0.519 55 A N 1.467 124.289 122.820 0.003 0.000 2.608 55 A HA 0.330 4.681 4.320 0.052 0.000 0.292 55 A C -0.844 176.747 177.584 0.011 0.000 1.066 55 A CA -0.759 51.290 52.037 0.019 0.000 0.676 55 A CB 1.894 20.924 19.000 0.050 0.000 1.277 55 A HN 0.126 nan 8.150 nan 0.000 0.413 56 E N 0.851 121.063 120.200 0.021 0.000 2.167 56 E HA 0.506 4.888 4.350 0.052 0.000 0.284 56 E C -1.223 175.391 176.600 0.024 0.000 1.016 56 E CA -0.078 56.331 56.400 0.015 0.000 0.817 56 E CB 1.367 31.078 29.700 0.019 0.000 1.080 56 E HN 0.418 nan 8.360 nan 0.000 0.397 57 V N 3.438 123.357 119.914 0.008 0.000 2.495 57 V HA 0.454 4.606 4.120 0.052 0.000 0.298 57 V C 0.044 176.148 176.094 0.017 0.000 1.031 57 V CA -0.506 61.802 62.300 0.014 0.000 0.871 57 V CB 1.624 33.439 31.823 -0.013 0.000 0.988 57 V HN 0.779 nan 8.190 nan 0.000 0.432 58 S N 3.375 119.092 115.700 0.027 0.000 2.688 58 S HA 0.834 5.336 4.470 0.052 0.000 0.275 58 S C -1.314 173.303 174.600 0.029 0.000 1.175 58 S CA -0.806 57.412 58.200 0.031 0.000 0.818 58 S CB 2.044 65.262 63.200 0.030 0.000 1.157 58 S HN 0.407 nan 8.310 nan 0.000 0.482 59 V N 2.282 122.214 119.914 0.030 0.000 2.540 59 V HA 0.615 4.766 4.120 0.052 0.000 0.302 59 V C -0.827 175.279 176.094 0.020 0.000 1.035 59 V CA -0.657 61.657 62.300 0.024 0.000 0.873 59 V CB 1.617 33.458 31.823 0.029 0.000 0.992 59 V HN 0.930 nan 8.190 nan 0.000 0.428 60 N N 3.459 122.168 118.700 0.015 0.000 2.569 60 N HA 0.442 5.213 4.740 0.052 0.000 0.254 60 N C 0.606 176.121 175.510 0.009 0.000 1.004 60 N CA 0.856 53.914 53.050 0.013 0.000 0.904 60 N CB 1.687 40.182 38.487 0.014 0.000 1.165 60 N HN 0.934 nan 8.380 nan 0.000 0.513 61 G N 4.331 113.137 108.800 0.009 0.000 2.686 61 G HA2 -0.398 3.594 3.960 0.052 0.000 0.329 61 G HA3 -0.398 3.594 3.960 0.052 0.000 0.329 61 G C 0.683 175.585 174.900 0.003 0.000 1.187 61 G CA 0.564 45.667 45.100 0.005 0.000 0.965 61 G HN 0.647 nan 8.290 nan 0.000 0.549 62 N N 1.724 120.423 118.700 -0.001 0.000 2.299 62 N HA 0.089 4.860 4.740 0.052 0.000 0.187 62 N C 0.354 175.857 175.510 -0.012 0.000 1.099 62 N CA 0.019 53.065 53.050 -0.006 0.000 0.867 62 N CB 0.062 38.543 38.487 -0.010 0.000 0.974 62 N HN 0.587 nan 8.380 nan 0.000 0.477 63 N N 0.340 119.035 118.700 -0.009 0.000 2.466 63 N HA 0.330 5.101 4.740 0.052 0.000 0.294 63 N C -1.014 174.490 175.510 -0.009 0.000 1.129 63 N CA -0.541 52.501 53.050 -0.014 0.000 0.931 63 N CB 2.060 40.544 38.487 -0.004 0.000 1.193 63 N HN -0.065 nan 8.380 nan 0.000 0.500 64 L N 1.702 122.911 121.223 -0.024 0.000 2.334 64 L HA 0.453 4.825 4.340 0.052 0.000 0.277 64 L C -0.624 176.253 176.870 0.011 0.000 1.075 64 L CA -0.777 54.053 54.840 -0.018 0.000 0.804 64 L CB 1.318 43.336 42.059 -0.069 0.000 1.174 64 L HN 0.230 nan 8.230 nan 0.000 0.438 65 V N 4.128 124.057 119.914 0.026 0.000 2.444 65 V HA 0.361 4.512 4.120 0.052 0.000 0.294 65 V C -0.226 175.905 176.094 0.063 0.000 1.022 65 V CA -0.584 61.742 62.300 0.043 0.000 0.850 65 V CB 2.041 33.884 31.823 0.033 0.000 0.992 65 V HN 0.410 nan 8.190 nan 0.000 0.426 66 V N 5.061 125.034 119.914 0.098 0.000 2.349 66 V HA 0.479 4.630 4.120 0.052 0.000 0.284 66 V C 0.218 176.370 176.094 0.096 0.000 1.014 66 V CA -0.639 61.741 62.300 0.132 0.000 0.826 66 V CB 1.138 33.128 31.823 0.278 0.000 1.009 66 V HN 0.982 nan 8.190 nan 0.000 0.431 67 N N 4.396 123.134 118.700 0.064 0.000 2.756 67 N HA -0.205 4.566 4.740 0.052 0.000 0.248 67 N C 1.195 176.725 175.510 0.035 0.000 1.062 67 N CA 1.676 54.751 53.050 0.041 0.000 0.696 67 N CB -1.049 37.459 38.487 0.035 0.000 0.946 67 N HN 1.384 nan 8.380 nan 0.000 0.548 68 G N -1.123 107.698 108.800 0.035 0.000 2.550 68 G HA2 -0.389 3.602 3.960 0.052 0.000 0.233 68 G HA3 -0.389 3.602 3.960 0.052 0.000 0.233 68 G C -0.011 174.909 174.900 0.034 0.000 1.170 68 G CA 0.761 45.879 45.100 0.029 0.000 0.693 68 G HN 0.455 nan 8.290 nan 0.000 0.512 69 K N 1.961 122.386 120.400 0.042 0.000 2.412 69 K HA 0.374 4.725 4.320 0.052 0.000 0.281 69 K C 0.035 176.670 176.600 0.058 0.000 1.027 69 K CA -0.154 56.161 56.287 0.047 0.000 0.989 69 K CB 1.500 34.031 32.500 0.051 0.000 0.935 69 K HN 0.573 nan 8.250 nan 0.000 0.475 70 E N 2.654 122.881 120.200 0.046 0.000 2.259 70 E HA 0.183 4.564 4.350 0.052 0.000 0.281 70 E C -0.579 176.049 176.600 0.047 0.000 1.027 70 E CA -0.490 55.934 56.400 0.040 0.000 0.838 70 E CB 0.618 30.334 29.700 0.027 0.000 1.066 70 E HN 0.314 nan 8.360 nan 0.000 0.401 71 I N 5.453 126.045 120.570 0.038 0.000 2.404 71 I HA 0.294 4.495 4.170 0.052 0.000 0.293 71 I C 0.115 176.226 176.117 -0.010 0.000 0.992 71 I CA -0.699 60.618 61.300 0.029 0.000 1.149 71 I CB 1.222 39.227 38.000 0.008 0.000 1.315 71 I HN 0.566 nan 8.210 nan 0.000 0.446 72 I N 5.816 126.388 120.570 0.003 0.000 2.441 72 I HA 0.189 4.390 4.170 0.052 0.000 0.287 72 I C -0.026 176.065 176.117 -0.043 0.000 1.049 72 I CA -0.377 60.917 61.300 -0.009 0.000 1.381 72 I CB 1.226 39.236 38.000 0.017 0.000 1.409 72 I HN 0.173 nan 8.210 nan 0.000 0.523 73 V N 7.354 127.234 119.914 -0.057 0.000 2.398 73 V HA 0.352 4.504 4.120 0.052 0.000 0.286 73 V C 0.096 176.157 176.094 -0.054 0.000 1.026 73 V CA -0.752 61.501 62.300 -0.079 0.000 0.868 73 V CB 1.361 33.137 31.823 -0.078 0.000 0.982 73 V HN 0.667 nan 8.190 nan 0.000 0.443 74 K N 2.879 123.245 120.400 -0.056 0.000 2.185 74 K HA 0.882 5.233 4.320 0.052 0.000 0.240 74 K C -0.229 176.350 176.600 -0.035 0.000 0.983 74 K CA -0.728 55.520 56.287 -0.064 0.000 0.873 74 K CB 2.155 34.583 32.500 -0.120 0.000 1.118 74 K HN 0.664 nan 8.250 nan 0.000 0.441 75 A N 1.881 124.682 122.820 -0.031 0.000 3.234 75 A HA 0.152 4.504 4.320 0.052 0.000 0.247 75 A C -0.988 176.593 177.584 -0.005 0.000 0.938 75 A CA -0.522 51.514 52.037 -0.002 0.000 1.039 75 A CB 0.294 19.295 19.000 0.002 0.000 1.197 75 A HN 0.502 nan 8.150 nan 0.000 0.498 76 E N 0.647 120.837 120.200 -0.015 0.000 2.081 76 E HA 0.202 4.583 4.350 0.052 0.000 0.276 76 E C 0.764 177.378 176.600 0.024 0.000 0.950 76 E CA -0.479 55.906 56.400 -0.025 0.000 0.776 76 E CB 1.537 31.181 29.700 -0.092 0.000 1.094 76 E HN 0.585 nan 8.360 nan 0.000 0.402 77 R N 2.120 122.645 120.500 0.042 0.000 2.127 77 R HA -0.130 4.241 4.340 0.052 0.000 0.238 77 R C -0.238 176.123 176.300 0.103 0.000 1.134 77 R CA 1.225 57.382 56.100 0.095 0.000 0.975 77 R CB 0.283 30.628 30.300 0.075 0.000 0.865 77 R HN 0.347 nan 8.270 nan 0.000 0.447 78 D N -0.811 119.589 120.400 -0.001 0.000 2.349 78 D HA 0.148 4.819 4.640 0.052 0.000 0.232 78 D C -1.777 174.404 176.300 -0.199 0.000 1.071 78 D CA -2.123 51.819 54.000 -0.097 0.000 0.832 78 D CB 1.934 42.684 40.800 -0.083 0.000 1.086 78 D HN -0.061 nan 8.370 nan 0.000 0.504 79 P HA -0.175 nan 4.420 nan 0.000 0.218 79 P C 1.063 178.164 177.300 -0.332 0.000 1.148 79 P CA 0.823 63.657 63.100 -0.443 0.000 0.822 79 P CB 0.336 31.470 31.700 -0.943 0.000 0.784 80 E N -0.273 119.759 120.200 -0.281 0.000 2.160 80 E HA -0.169 4.212 4.350 0.052 0.000 0.195 80 E C 1.066 177.568 176.600 -0.164 0.000 0.991 80 E CA 0.886 57.173 56.400 -0.188 0.000 0.810 80 E CB -0.464 29.149 29.700 -0.146 0.000 0.742 80 E HN 0.430 nan 8.360 nan 0.000 0.466 81 N N -0.198 118.395 118.700 -0.178 0.000 2.383 81 N HA 0.039 4.811 4.740 0.052 0.000 0.192 81 N C 1.329 176.688 175.510 -0.252 0.000 1.141 81 N CA -0.266 52.681 53.050 -0.171 0.000 0.851 81 N CB 0.294 38.701 38.487 -0.133 0.000 0.976 81 N HN 0.097 nan 8.380 nan 0.000 0.465 82 L N 0.652 121.649 121.223 -0.378 0.000 2.156 82 L HA 0.033 4.405 4.340 0.052 0.000 0.208 82 L C 1.042 177.519 176.870 -0.655 0.000 1.095 82 L CA 0.196 54.621 54.840 -0.692 0.000 0.770 82 L CB -0.316 41.080 42.059 -1.105 0.000 0.914 82 L HN 0.154 nan 8.230 nan 0.000 0.439 83 A N -1.236 121.348 122.820 -0.393 0.000 2.800 83 A HA -0.231 4.120 4.320 0.052 0.000 0.292 83 A C 0.769 178.301 177.584 -0.087 0.000 1.474 83 A CA 0.863 52.788 52.037 -0.186 0.000 0.744 83 A CB -2.402 16.504 19.000 -0.157 0.000 1.044 83 A HN 0.616 nan 8.150 nan 0.000 0.489 84 W N -0.625 120.687 121.300 0.019 0.000 2.335 84 W HA 0.003 4.694 4.660 0.051 0.000 0.311 84 W C 2.323 178.846 176.519 0.006 0.000 1.213 84 W CA 1.057 58.412 57.345 0.017 0.000 1.274 84 W CB -0.446 29.033 29.460 0.030 0.000 1.148 84 W HN 0.726 nan 8.180 nan 0.000 0.498 85 G N 0.715 109.654 108.800 0.231 0.000 2.469 85 G HA2 -0.299 3.692 3.960 0.052 0.000 0.220 85 G HA3 -0.299 3.692 3.960 0.052 0.000 0.220 85 G C 1.166 176.119 174.900 0.087 0.000 1.136 85 G CA 1.343 46.519 45.100 0.127 0.000 0.759 85 G HN 0.352 nan 8.290 nan 0.000 0.562 86 E N 0.130 120.371 120.200 0.068 0.000 2.150 86 E HA -0.058 4.324 4.350 0.052 0.000 0.193 86 E C 2.260 178.889 176.600 0.049 0.000 0.985 86 E CA 0.987 57.411 56.400 0.041 0.000 0.814 86 E CB -0.152 29.558 29.700 0.016 0.000 0.752 86 E HN 0.789 nan 8.360 nan 0.000 0.466 87 I N -3.793 116.825 120.570 0.079 0.000 3.928 87 I HA 0.418 4.619 4.170 0.052 0.000 0.335 87 I C 1.114 177.282 176.117 0.086 0.000 1.325 87 I CA 0.211 61.560 61.300 0.082 0.000 1.107 87 I CB 0.377 38.438 38.000 0.101 0.000 1.014 87 I HN 0.064 nan 8.210 nan 0.000 0.400 88 G N 1.736 110.586 108.800 0.084 0.000 2.155 88 G HA2 -0.233 3.758 3.960 0.052 0.000 0.257 88 G HA3 -0.233 3.758 3.960 0.052 0.000 0.257 88 G C 0.214 175.146 174.900 0.054 0.000 0.983 88 G CA 0.213 45.350 45.100 0.061 0.000 0.676 88 G HN 0.316 nan 8.290 nan 0.000 0.528 89 V N 1.101 121.067 119.914 0.086 0.000 2.529 89 V HA 0.163 4.314 4.120 0.052 0.000 0.292 89 V C 1.199 177.267 176.094 -0.044 0.000 1.028 89 V CA 0.805 63.105 62.300 0.001 0.000 1.074 89 V CB 1.249 33.072 31.823 0.000 0.000 0.958 89 V HN 0.344 nan 8.190 nan 0.000 0.481 90 D N 3.737 124.092 120.400 -0.076 0.000 2.324 90 D HA 0.226 4.897 4.640 0.052 0.000 0.212 90 D C 0.403 176.633 176.300 -0.116 0.000 0.984 90 D CA 0.879 54.839 54.000 -0.067 0.000 0.885 90 D CB 0.828 41.604 40.800 -0.039 0.000 0.996 90 D HN 0.418 nan 8.370 nan 0.000 0.505 91 I N 1.291 121.758 120.570 -0.172 0.000 2.465 91 I HA 0.216 4.417 4.170 0.052 0.000 0.291 91 I C -0.668 175.244 176.117 -0.341 0.000 1.014 91 I CA -0.736 60.448 61.300 -0.194 0.000 1.093 91 I CB 2.908 40.830 38.000 -0.130 0.000 1.267 91 I HN -0.391 nan 8.210 nan 0.000 0.431 92 V N 6.771 126.457 119.914 -0.380 0.000 2.495 92 V HA 0.354 4.506 4.120 0.052 0.000 0.298 92 V C -0.122 175.777 176.094 -0.325 0.000 1.031 92 V CA -0.768 61.190 62.300 -0.571 0.000 0.871 92 V CB 2.181 33.449 31.823 -0.925 0.000 0.988 92 V HN 0.368 nan 8.190 nan 0.000 0.432 93 V N 3.808 123.564 119.914 -0.264 0.000 2.348 93 V HA 0.297 4.448 4.120 0.052 0.000 0.270 93 V C 0.209 176.270 176.094 -0.055 0.000 1.037 93 V CA -0.428 61.810 62.300 -0.102 0.000 0.872 93 V CB 1.381 33.182 31.823 -0.036 0.000 1.002 93 V HN 0.915 nan 8.190 nan 0.000 0.464 94 E N 4.180 124.387 120.200 0.011 0.000 1.936 94 E HA 0.213 4.594 4.350 0.052 0.000 0.267 94 E C 0.578 177.284 176.600 0.177 0.000 1.076 94 E CA -0.118 56.365 56.400 0.137 0.000 0.870 94 E CB 0.487 30.323 29.700 0.227 0.000 1.093 94 E HN 0.671 nan 8.360 nan 0.000 0.411 95 S N 1.386 117.196 115.700 0.184 0.000 2.661 95 S HA 0.061 4.562 4.470 0.052 0.000 0.245 95 S C 0.952 175.646 174.600 0.157 0.000 1.117 95 S CA 0.028 58.330 58.200 0.169 0.000 1.091 95 S CB -0.044 63.258 63.200 0.169 0.000 0.887 95 S HN 0.407 nan 8.310 nan 0.000 0.491 96 T N -2.778 111.871 114.554 0.159 0.000 3.044 96 T HA 0.444 4.826 4.350 0.052 0.000 0.255 96 T C 1.774 176.469 174.700 -0.007 0.000 1.073 96 T CA 0.798 62.951 62.100 0.089 0.000 1.125 96 T CB -0.476 68.434 68.868 0.069 0.000 0.908 96 T HN 1.316 nan 8.240 nan 0.000 0.480 97 G N 1.878 110.668 108.800 -0.016 0.000 2.157 97 G HA2 -0.248 3.744 3.960 0.052 0.000 0.248 97 G HA3 -0.248 3.744 3.960 0.052 0.000 0.248 97 G C 1.078 175.889 174.900 -0.148 0.000 0.979 97 G CA 0.230 45.304 45.100 -0.044 0.000 0.650 97 G HN 0.518 nan 8.290 nan 0.000 0.529 98 R N -0.769 119.524 120.500 -0.346 0.000 2.282 98 R HA 0.290 4.661 4.340 0.052 0.000 0.195 98 R C 0.280 176.187 176.300 -0.655 0.000 0.909 98 R CA 0.412 56.139 56.100 -0.622 0.000 1.039 98 R CB 0.161 29.838 30.300 -1.038 0.000 1.015 98 R HN 0.423 nan 8.270 nan 0.000 0.513 99 F N 1.304 121.305 119.950 0.084 0.000 2.627 99 F HA 0.222 4.782 4.527 0.054 0.000 0.329 99 F C 1.190 177.045 175.800 0.092 0.000 1.378 99 F CA -0.766 57.286 58.000 0.086 0.000 1.134 99 F CB 0.634 39.701 39.000 0.112 0.000 1.229 99 F HN -0.144 nan 8.300 nan 0.000 0.537 100 T N -3.328 111.323 114.554 0.162 0.000 3.107 100 T HA 0.180 4.561 4.350 0.052 0.000 0.249 100 T C 0.654 175.422 174.700 0.114 0.000 1.096 100 T CA -0.029 62.146 62.100 0.125 0.000 1.012 100 T CB -0.022 68.889 68.868 0.071 0.000 0.977 100 T HN 0.112 nan 8.240 nan 0.000 0.527 101 K N 1.384 121.859 120.400 0.125 0.000 2.143 101 K HA 0.375 4.726 4.320 0.052 0.000 0.272 101 K C 1.208 177.876 176.600 0.114 0.000 1.001 101 K CA -0.784 55.564 56.287 0.101 0.000 0.915 101 K CB 1.483 34.038 32.500 0.091 0.000 1.047 101 K HN -0.022 nan 8.250 nan 0.000 0.458 102 R N 2.621 123.177 120.500 0.094 0.000 2.103 102 R HA -0.250 4.121 4.340 0.052 0.000 0.242 102 R C 1.535 177.888 176.300 0.087 0.000 1.142 102 R CA 2.526 58.683 56.100 0.095 0.000 0.960 102 R CB 0.000 30.350 30.300 0.083 0.000 0.858 102 R HN 0.798 nan 8.270 nan 0.000 0.439 103 E N 0.126 120.370 120.200 0.074 0.000 2.085 103 E HA -0.216 4.166 4.350 0.052 0.000 0.194 103 E C 1.401 178.028 176.600 0.045 0.000 0.994 103 E CA 1.800 58.233 56.400 0.055 0.000 0.801 103 E CB -0.305 29.424 29.700 0.049 0.000 0.743 103 E HN 0.348 nan 8.360 nan 0.000 0.453 104 D N 0.754 121.202 120.400 0.080 0.000 2.120 104 D HA -0.014 4.657 4.640 0.052 0.000 0.202 104 D C 2.088 178.390 176.300 0.004 0.000 0.972 104 D CA 1.602 55.646 54.000 0.072 0.000 0.837 104 D CB -0.331 40.633 40.800 0.274 0.000 0.989 104 D HN 0.334 nan 8.370 nan 0.000 0.469 105 A N 1.159 124.054 122.820 0.125 0.000 1.972 105 A HA -0.017 4.334 4.320 0.052 0.000 0.219 105 A C 2.246 179.902 177.584 0.120 0.000 1.169 105 A CA 1.785 53.927 52.037 0.175 0.000 0.635 105 A CB -0.508 18.626 19.000 0.224 0.000 0.810 105 A HN 0.217 nan 8.150 nan 0.000 0.446 106 A N 0.078 122.942 122.820 0.073 0.000 2.125 106 A HA -0.128 4.224 4.320 0.052 0.000 0.219 106 A C 1.940 179.530 177.584 0.010 0.000 1.156 106 A CA 1.594 53.668 52.037 0.062 0.000 0.671 106 A CB -0.423 18.610 19.000 0.055 0.000 0.794 106 A HN 0.598 nan 8.150 nan 0.000 0.459 107 K N -0.744 119.602 120.400 -0.090 0.000 2.152 107 K HA -0.179 4.172 4.320 0.052 0.000 0.206 107 K C 1.717 178.244 176.600 -0.122 0.000 1.048 107 K CA 1.444 57.630 56.287 -0.168 0.000 0.933 107 K CB -0.359 31.950 32.500 -0.319 0.000 0.721 107 K HN 0.611 nan 8.250 nan 0.000 0.447 108 H N 0.773 119.896 119.070 0.087 0.000 2.421 108 H HA -0.049 4.538 4.556 0.052 0.000 0.298 108 H C 2.167 177.619 175.328 0.206 0.000 1.087 108 H CA 1.046 57.245 56.048 0.251 0.000 1.330 108 H CB -0.118 29.776 29.762 0.221 0.000 1.388 108 H HN 0.159 nan 8.280 nan 0.000 0.526 109 L N 0.631 121.973 121.223 0.199 0.000 2.027 109 L HA -0.152 4.219 4.340 0.052 0.000 0.206 109 L C 2.453 179.365 176.870 0.070 0.000 1.074 109 L CA 1.197 56.096 54.840 0.098 0.000 0.745 109 L CB -0.372 41.715 42.059 0.048 0.000 0.898 109 L HN 0.280 nan 8.230 nan 0.000 0.433 110 E N 0.588 120.818 120.200 0.051 0.000 2.085 110 E HA -0.216 4.165 4.350 0.052 0.000 0.194 110 E C 2.034 178.657 176.600 0.038 0.000 0.994 110 E CA 1.293 57.706 56.400 0.022 0.000 0.801 110 E CB -0.204 29.491 29.700 -0.009 0.000 0.743 110 E HN 0.481 nan 8.360 nan 0.000 0.453 111 A N 0.241 123.106 122.820 0.075 0.000 2.239 111 A HA 0.185 4.536 4.320 0.052 0.000 0.209 111 A C 1.682 179.360 177.584 0.158 0.000 1.171 111 A CA 1.029 53.114 52.037 0.079 0.000 0.768 111 A CB -0.327 18.689 19.000 0.025 0.000 0.790 111 A HN 0.396 nan 8.150 nan 0.000 0.478 112 G N -2.699 106.197 108.800 0.160 0.000 2.211 112 G HA2 0.161 4.153 3.960 0.052 0.000 0.201 112 G HA3 0.161 4.153 3.960 0.052 0.000 0.201 112 G C 0.417 175.404 174.900 0.145 0.000 0.997 112 G CA 0.097 45.282 45.100 0.142 0.000 0.652 112 G HN 1.481 nan 8.290 nan 0.000 0.500 113 A N 0.127 123.053 122.820 0.178 0.000 2.304 113 A HA 0.745 5.096 4.320 0.052 0.000 0.271 113 A C 1.285 178.871 177.584 0.005 0.000 1.091 113 A CA 0.628 52.693 52.037 0.045 0.000 0.812 113 A CB 0.506 19.462 19.000 -0.074 0.000 1.056 113 A HN 0.198 nan 8.150 nan 0.000 0.489 114 K N 0.041 120.425 120.400 -0.027 0.000 2.242 114 K HA 0.118 4.469 4.320 0.052 0.000 0.200 114 K C -0.150 176.443 176.600 -0.010 0.000 1.050 114 K CA 0.739 57.000 56.287 -0.042 0.000 0.981 114 K CB 0.113 32.605 32.500 -0.013 0.000 0.795 114 K HN 0.472 nan 8.250 nan 0.000 0.477 115 K N 1.174 121.582 120.400 0.013 0.000 2.469 115 K HA 0.438 4.789 4.320 0.052 0.000 0.254 115 K C -0.948 175.663 176.600 0.018 0.000 0.939 115 K CA -0.728 55.607 56.287 0.079 0.000 0.812 115 K CB 2.884 35.443 32.500 0.098 0.000 1.301 115 K HN -0.255 nan 8.250 nan 0.000 0.433 116 V N 2.929 122.882 119.914 0.065 0.000 2.588 116 V HA 0.514 4.665 4.120 0.052 0.000 0.304 116 V C -0.370 175.747 176.094 0.038 0.000 1.042 116 V CA -0.867 61.447 62.300 0.024 0.000 0.877 116 V CB 1.896 33.778 31.823 0.098 0.000 0.996 116 V HN 0.598 nan 8.190 nan 0.000 0.425 117 I N 5.360 125.927 120.570 -0.006 0.000 2.355 117 I HA 0.457 4.658 4.170 0.052 0.000 0.288 117 I C -0.397 175.749 176.117 0.048 0.000 0.999 117 I CA -0.243 61.064 61.300 0.012 0.000 1.163 117 I CB 1.508 39.491 38.000 -0.029 0.000 1.316 117 I HN 0.436 nan 8.210 nan 0.000 0.454 118 I N 5.280 125.902 120.570 0.087 0.000 2.352 118 I HA 0.085 4.286 4.170 0.052 0.000 0.290 118 I C 1.142 177.348 176.117 0.149 0.000 1.036 118 I CA -0.105 61.270 61.300 0.125 0.000 1.336 118 I CB 1.352 39.431 38.000 0.132 0.000 1.407 118 I HN 0.639 nan 8.210 nan 0.000 0.497 119 S N 5.257 121.067 115.700 0.183 0.000 3.033 119 S HA 0.564 5.066 4.470 0.052 0.000 0.258 119 S C 0.143 174.897 174.600 0.257 0.000 1.207 119 S CA -0.141 58.244 58.200 0.308 0.000 1.248 119 S CB -0.417 62.962 63.200 0.299 0.000 0.932 119 S HN 0.780 nan 8.310 nan 0.000 0.472 120 A N 0.668 123.596 122.820 0.180 0.000 2.511 120 A HA 0.777 5.128 4.320 0.052 0.000 0.293 120 A C -3.284 174.347 177.584 0.077 0.000 1.098 120 A CA -1.534 50.547 52.037 0.074 0.000 0.643 120 A CB -0.049 18.977 19.000 0.044 0.000 1.302 120 A HN 0.340 nan 8.150 nan 0.000 0.446 121 P HA 0.436 nan 4.420 nan 0.000 0.271 121 P C -0.921 176.405 177.300 0.043 0.000 1.244 121 P CA 0.046 63.166 63.100 0.034 0.000 0.793 121 P CB 0.394 32.101 31.700 0.011 0.000 0.984 122 K N 1.479 121.909 120.400 0.051 0.000 2.588 122 K HA 0.242 4.594 4.320 0.052 0.000 0.250 122 K C -0.606 176.024 176.600 0.050 0.000 0.972 122 K CA -0.458 55.856 56.287 0.044 0.000 0.821 122 K CB 0.755 33.282 32.500 0.044 0.000 1.249 122 K HN 0.379 nan 8.250 nan 0.000 0.442 123 N N 1.230 119.954 118.700 0.041 0.000 2.828 123 N HA -0.177 4.594 4.740 0.052 0.000 0.248 123 N C -0.102 175.439 175.510 0.052 0.000 1.044 123 N CA 1.404 54.480 53.050 0.043 0.000 0.851 123 N CB -0.663 37.852 38.487 0.046 0.000 1.136 123 N HN 0.835 nan 8.380 nan 0.000 0.572 124 E N 1.380 121.610 120.200 0.051 0.000 2.442 124 E HA -0.030 4.351 4.350 0.052 0.000 0.260 124 E C 0.375 177.002 176.600 0.045 0.000 1.148 124 E CA 0.304 56.739 56.400 0.057 0.000 0.976 124 E CB 0.620 30.349 29.700 0.049 0.000 0.967 124 E HN 0.002 nan 8.360 nan 0.000 0.454 125 D N 0.668 121.103 120.400 0.058 0.000 2.144 125 D HA 0.134 4.805 4.640 0.052 0.000 0.200 125 D C 0.636 176.883 176.300 -0.087 0.000 0.978 125 D CA 1.054 55.093 54.000 0.065 0.000 0.833 125 D CB 0.203 41.093 40.800 0.151 0.000 0.961 125 D HN 0.442 nan 8.370 nan 0.000 0.470 126 I N -1.244 119.247 120.570 -0.132 0.000 2.842 126 I HA 0.051 4.252 4.170 0.052 0.000 0.296 126 I C -1.514 174.549 176.117 -0.091 0.000 1.538 126 I CA -0.264 60.902 61.300 -0.223 0.000 0.994 126 I CB 2.257 39.898 38.000 -0.599 0.000 1.372 126 I HN -0.345 nan 8.210 nan 0.000 0.478 127 T N 6.748 121.259 114.554 -0.071 0.000 2.779 127 T HA 0.645 5.026 4.350 0.052 0.000 0.280 127 T C -0.511 174.166 174.700 -0.037 0.000 0.987 127 T CA -0.200 61.881 62.100 -0.030 0.000 0.966 127 T CB 0.772 69.631 68.868 -0.014 0.000 0.933 127 T HN 0.245 nan 8.240 nan 0.000 0.442 128 I N 2.753 123.304 120.570 -0.032 0.000 2.569 128 I HA 0.532 4.733 4.170 0.052 0.000 0.296 128 I C -0.719 175.366 176.117 -0.053 0.000 1.028 128 I CA -1.138 60.132 61.300 -0.049 0.000 1.082 128 I CB 2.318 40.279 38.000 -0.065 0.000 1.264 128 I HN 0.240 nan 8.210 nan 0.000 0.429 129 V N 6.129 126.004 119.914 -0.065 0.000 2.349 129 V HA 0.269 4.420 4.120 0.052 0.000 0.284 129 V C 0.104 176.140 176.094 -0.097 0.000 1.014 129 V CA -0.624 61.638 62.300 -0.064 0.000 0.826 129 V CB 1.381 33.175 31.823 -0.047 0.000 1.009 129 V HN 0.650 nan 8.190 nan 0.000 0.431 130 M N 4.181 123.710 119.600 -0.118 0.000 2.290 130 M HA 0.395 4.906 4.480 0.052 0.000 0.356 130 M C 1.258 177.493 176.300 -0.107 0.000 1.448 130 M CA 1.771 56.979 55.300 -0.153 0.000 0.993 130 M CB -0.176 32.334 32.600 -0.149 0.000 1.934 130 M HN 1.030 nan 8.290 nan 0.000 0.461 131 G N 2.545 111.272 108.800 -0.121 0.000 2.176 131 G HA2 -0.198 3.793 3.960 0.052 0.000 0.253 131 G HA3 -0.198 3.793 3.960 0.052 0.000 0.253 131 G C 0.410 175.272 174.900 -0.064 0.000 0.979 131 G CA 0.275 45.328 45.100 -0.079 0.000 0.641 131 G HN 0.645 nan 8.290 nan 0.000 0.530 132 V N 0.547 120.417 119.914 -0.072 0.000 2.911 132 V HA 0.230 4.381 4.120 0.052 0.000 0.237 132 V C 1.411 177.475 176.094 -0.051 0.000 1.156 132 V CA 1.765 64.033 62.300 -0.054 0.000 1.180 132 V CB 0.377 32.169 31.823 -0.052 0.000 0.932 132 V HN 0.732 nan 8.190 nan 0.000 0.483 133 N N 0.207 118.866 118.700 -0.067 0.000 2.381 133 N HA -0.026 4.745 4.740 0.052 0.000 0.257 133 N C 1.312 176.789 175.510 -0.054 0.000 1.409 133 N CA 0.064 53.088 53.050 -0.043 0.000 0.836 133 N CB -0.103 38.369 38.487 -0.025 0.000 1.384 133 N HN 0.456 nan 8.380 nan 0.000 0.490 134 Q N 1.255 120.967 119.800 -0.145 0.000 2.226 134 Q HA -0.192 4.179 4.340 0.052 0.000 0.204 134 Q C 0.629 176.628 176.000 -0.001 0.000 0.975 134 Q CA 1.740 57.391 55.803 -0.253 0.000 0.866 134 Q CB -0.487 27.775 28.738 -0.793 0.000 0.915 134 Q HN 0.531 nan 8.270 nan 0.000 0.440 135 D N 0.936 121.359 120.400 0.039 0.000 2.221 135 D HA -0.184 4.487 4.640 0.052 0.000 0.204 135 D C 1.180 177.581 176.300 0.169 0.000 0.982 135 D CA 0.834 54.926 54.000 0.153 0.000 0.857 135 D CB -0.127 40.727 40.800 0.091 0.000 0.934 135 D HN 0.133 nan 8.370 nan 0.000 0.475 136 K N -0.096 120.387 120.400 0.139 0.000 2.504 136 K HA -0.043 4.309 4.320 0.052 0.000 0.195 136 K C 0.982 177.731 176.600 0.249 0.000 1.036 136 K CA -0.197 56.177 56.287 0.145 0.000 0.984 136 K CB -0.478 32.072 32.500 0.084 0.000 0.788 136 K HN 0.438 nan 8.250 nan 0.000 0.488 137 Y N 2.458 122.875 120.300 0.194 0.000 2.296 137 Y HA -0.006 4.576 4.550 0.053 0.000 0.396 137 Y C -1.223 174.845 175.900 0.280 0.000 1.347 137 Y CA -0.263 58.017 58.100 0.299 0.000 1.875 137 Y CB 0.418 39.064 38.460 0.309 0.000 1.685 137 Y HN -0.109 nan 8.280 nan 0.000 0.642 138 P HA 0.187 nan 4.420 nan 0.000 0.326 138 P C 0.127 177.261 177.300 -0.276 0.000 1.190 138 P CA 0.360 63.200 63.100 -0.434 0.000 1.076 138 P CB 1.157 32.787 31.700 -0.116 0.000 1.454 139 K N 0.598 120.802 120.400 -0.326 0.000 2.099 139 K HA 0.244 4.595 4.320 0.052 0.000 0.203 139 K C 2.035 178.383 176.600 -0.419 0.000 1.047 139 K CA 1.316 57.452 56.287 -0.252 0.000 0.963 139 K CB -0.608 31.786 32.500 -0.178 0.000 0.759 139 K HN -0.024 nan 8.250 nan 0.000 0.451 140 A N 1.315 123.817 122.820 -0.531 0.000 2.067 140 A HA -0.048 4.303 4.320 0.052 0.000 0.217 140 A C 0.192 177.460 177.584 -0.526 0.000 1.156 140 A CA 0.598 52.302 52.037 -0.555 0.000 0.683 140 A CB -0.368 18.227 19.000 -0.675 0.000 0.808 140 A HN 0.347 nan 8.150 nan 0.000 0.455 141 H N -1.458 117.356 119.070 -0.426 0.000 2.587 141 H HA 0.464 5.051 4.556 0.052 0.000 0.325 141 H C 0.124 175.352 175.328 -0.166 0.000 1.012 141 H CA -0.787 55.127 56.048 -0.223 0.000 1.213 141 H CB 0.997 30.709 29.762 -0.083 0.000 1.431 141 H HN 0.312 nan 8.280 nan 0.000 0.492 142 H N 1.747 120.942 119.070 0.208 0.000 2.800 142 H HA 0.162 4.749 4.556 0.052 0.000 0.257 142 H C 0.010 175.426 175.328 0.147 0.000 0.967 142 H CA 0.352 56.498 56.048 0.163 0.000 1.192 142 H CB 1.162 30.986 29.762 0.104 0.000 1.441 142 H HN 0.248 nan 8.280 nan 0.000 0.461 143 V N 3.010 123.070 119.914 0.243 0.000 2.326 143 V HA 0.291 4.442 4.120 0.052 0.000 0.281 143 V C -0.229 175.945 176.094 0.133 0.000 1.015 143 V CA -0.353 62.050 62.300 0.171 0.000 0.823 143 V CB 1.431 33.347 31.823 0.155 0.000 1.009 143 V HN 0.068 nan 8.190 nan 0.000 0.436 144 I N 3.485 124.123 120.570 0.114 0.000 2.433 144 I HA 0.467 4.668 4.170 0.052 0.000 0.292 144 I C 0.273 176.423 176.117 0.056 0.000 1.001 144 I CA -0.069 61.276 61.300 0.075 0.000 1.119 144 I CB 2.196 40.245 38.000 0.081 0.000 1.289 144 I HN 0.562 nan 8.210 nan 0.000 0.438 145 S N 4.397 120.123 115.700 0.043 0.000 2.489 145 S HA 0.260 4.761 4.470 0.052 0.000 0.291 145 S C 0.478 175.105 174.600 0.046 0.000 1.151 145 S CA -0.584 57.651 58.200 0.058 0.000 1.082 145 S CB 0.712 63.946 63.200 0.056 0.000 1.019 145 S HN 0.749 nan 8.310 nan 0.000 0.492 146 N N 2.957 121.705 118.700 0.081 0.000 2.314 146 N HA 0.236 5.007 4.740 0.052 0.000 0.200 146 N C 0.553 176.167 175.510 0.174 0.000 1.135 146 N CA 0.504 53.592 53.050 0.063 0.000 0.835 146 N CB -0.158 38.310 38.487 -0.031 0.000 0.989 146 N HN 0.906 nan 8.380 nan 0.000 0.478 147 A N 0.357 123.270 122.820 0.154 0.000 6.366 147 A HA -0.222 4.129 4.320 0.052 0.000 0.248 147 A C 0.217 177.905 177.584 0.173 0.000 2.181 147 A CA 0.567 52.679 52.037 0.126 0.000 0.702 147 A CB -1.835 17.209 19.000 0.074 0.000 1.003 147 A HN 0.583 nan 8.150 nan 0.000 0.367 148 S N -1.272 114.465 115.700 0.062 0.000 2.713 148 S HA 0.495 4.996 4.470 0.052 0.000 0.283 148 S C 1.549 176.125 174.600 -0.040 0.000 1.161 148 S CA 0.218 58.373 58.200 -0.076 0.000 0.999 148 S CB 0.868 64.030 63.200 -0.064 0.000 1.039 148 S HN 2.413 nan 8.310 nan 0.000 0.548 149 C N 0.144 119.324 119.300 -0.199 0.000 2.413 149 C HA -0.039 4.453 4.460 0.052 0.000 0.276 149 C C 2.511 177.487 174.990 -0.024 0.000 1.248 149 C CA 1.282 60.329 59.018 0.048 0.000 1.742 149 C CB -2.319 25.499 27.740 0.130 0.000 2.017 149 C HN 0.903 nan 8.230 nan 0.000 0.481 150 T N 1.217 115.755 114.554 -0.028 0.000 2.777 150 T HA -0.116 4.265 4.350 0.052 0.000 0.266 150 T C 1.858 176.421 174.700 -0.227 0.000 1.040 150 T CA 2.309 64.284 62.100 -0.209 0.000 1.141 150 T CB -0.691 68.198 68.868 0.035 0.000 0.868 150 T HN 0.705 nan 8.240 nan 0.000 0.444 151 T N 2.136 116.624 114.554 -0.109 0.000 2.788 151 T HA -0.082 4.299 4.350 0.052 0.000 0.268 151 T C 1.955 176.593 174.700 -0.102 0.000 1.044 151 T CA 1.227 63.269 62.100 -0.097 0.000 1.139 151 T CB -0.455 68.386 68.868 -0.045 0.000 0.867 151 T HN 0.386 nan 8.240 nan 0.000 0.454 152 N N 0.041 118.710 118.700 -0.051 0.000 2.289 152 N HA -0.056 4.716 4.740 0.052 0.000 0.184 152 N C 1.969 177.424 175.510 -0.091 0.000 1.016 152 N CA 0.747 53.782 53.050 -0.025 0.000 0.872 152 N CB -0.308 38.238 38.487 0.097 0.000 0.973 152 N HN 0.412 nan 8.380 nan 0.000 0.433 153 C N -0.423 118.736 119.300 -0.237 0.000 2.518 153 C HA 0.145 4.636 4.460 0.052 0.000 0.279 153 C C 2.437 177.355 174.990 -0.120 0.000 1.279 153 C CA 0.171 59.041 59.018 -0.246 0.000 1.703 153 C CB -1.098 26.194 27.740 -0.746 0.000 2.072 153 C HN 0.464 nan 8.230 nan 0.000 0.487 154 L N 2.311 123.372 121.223 -0.269 0.000 2.027 154 L HA 0.146 4.517 4.340 0.052 0.000 0.206 154 L C 2.654 179.158 176.870 -0.611 0.000 1.074 154 L CA 2.652 57.170 54.840 -0.537 0.000 0.745 154 L CB -1.198 40.642 42.059 -0.366 0.000 0.898 154 L HN 0.386 nan 8.230 nan 0.000 0.433 155 A N 0.333 122.966 122.820 -0.312 0.000 1.883 155 A HA -0.128 4.223 4.320 0.052 0.000 0.217 155 A C 0.090 177.568 177.584 -0.177 0.000 1.186 155 A CA 2.042 53.942 52.037 -0.228 0.000 0.624 155 A CB -2.218 16.702 19.000 -0.133 0.000 0.822 155 A HN 0.493 nan 8.150 nan 0.000 0.444 156 P HA -0.159 nan 4.420 nan 0.000 0.216 156 P C 1.381 178.718 177.300 0.061 0.000 1.150 156 P CA 1.487 64.586 63.100 -0.002 0.000 0.837 156 P CB -0.245 31.482 31.700 0.045 0.000 0.786 157 F N -1.622 118.332 119.950 0.007 0.000 2.530 157 F HA 0.495 5.052 4.527 0.051 0.000 0.292 157 F C 2.027 177.850 175.800 0.040 0.000 1.109 157 F CA 0.386 58.404 58.000 0.030 0.000 1.450 157 F CB -1.211 37.812 39.000 0.038 0.000 1.114 157 F HN -0.186 nan 8.300 nan 0.000 0.560 158 A N 1.550 124.141 122.820 -0.382 0.000 1.969 158 A HA -0.148 4.203 4.320 0.052 0.000 0.218 158 A C 2.388 179.958 177.584 -0.024 0.000 1.169 158 A CA 1.664 53.569 52.037 -0.219 0.000 0.635 158 A CB -0.769 18.024 19.000 -0.344 0.000 0.810 158 A HN 0.511 nan 8.150 nan 0.000 0.445 159 K N -0.051 120.335 120.400 -0.023 0.000 2.026 159 K HA -0.102 4.249 4.320 0.052 0.000 0.208 159 K C 1.798 178.430 176.600 0.055 0.000 1.048 159 K CA 1.748 58.051 56.287 0.028 0.000 0.929 159 K CB -0.303 32.198 32.500 0.001 0.000 0.713 159 K HN 0.224 nan 8.250 nan 0.000 0.439 160 V N 2.077 122.030 119.914 0.065 0.000 2.237 160 V HA -0.271 3.880 4.120 0.052 0.000 0.245 160 V C 2.486 178.606 176.094 0.043 0.000 1.046 160 V CA 1.754 64.081 62.300 0.045 0.000 1.007 160 V CB -0.483 31.394 31.823 0.089 0.000 0.638 160 V HN 0.328 nan 8.190 nan 0.000 0.445 161 L N -0.582 120.746 121.223 0.175 0.000 1.990 161 L HA -0.290 4.081 4.340 0.052 0.000 0.213 161 L C 2.657 179.646 176.870 0.199 0.000 1.072 161 L CA 2.328 57.340 54.840 0.287 0.000 0.755 161 L CB -0.835 41.423 42.059 0.332 0.000 0.889 161 L HN 0.451 nan 8.230 nan 0.000 0.432 162 H N 0.159 119.261 119.070 0.054 0.000 2.321 162 H HA -0.156 4.431 4.556 0.052 0.000 0.300 162 H C 2.187 177.500 175.328 -0.026 0.000 1.087 162 H CA 1.907 57.968 56.048 0.022 0.000 1.319 162 H CB 0.076 29.837 29.762 -0.001 0.000 1.379 162 H HN 0.312 nan 8.280 nan 0.000 0.501 163 E N -0.535 119.601 120.200 -0.107 0.000 2.077 163 E HA -0.209 4.172 4.350 0.052 0.000 0.193 163 E C 2.206 178.646 176.600 -0.266 0.000 0.989 163 E CA 1.119 57.405 56.400 -0.191 0.000 0.800 163 E CB 0.074 29.710 29.700 -0.108 0.000 0.746 163 E HN 0.397 nan 8.360 nan 0.000 0.452 164 Q N -0.521 119.060 119.800 -0.365 0.000 2.020 164 Q HA -0.028 4.344 4.340 0.052 0.000 0.198 164 Q C 1.528 177.121 176.000 -0.678 0.000 0.974 164 Q CA 1.508 56.896 55.803 -0.692 0.000 0.829 164 Q CB 0.041 27.990 28.738 -1.315 0.000 0.894 164 Q HN 0.315 nan 8.270 nan 0.000 0.433 165 F N -2.169 117.762 119.950 -0.033 0.000 2.740 165 F HA 0.449 5.007 4.527 0.052 0.000 0.304 165 F C 0.763 176.545 175.800 -0.031 0.000 1.098 165 F CA 0.076 58.064 58.000 -0.021 0.000 1.258 165 F CB 0.736 39.743 39.000 0.012 0.000 1.061 165 F HN 0.043 nan 8.300 nan 0.000 0.598 166 G N 2.752 111.600 108.800 0.081 0.000 3.445 166 G HA2 -0.206 3.785 3.960 0.052 0.000 0.680 166 G HA3 -0.206 3.785 3.960 0.052 0.000 0.680 166 G C -0.652 174.397 174.900 0.249 0.000 0.972 166 G CA -0.884 44.250 45.100 0.055 0.000 0.798 166 G HN 0.197 nan 8.290 nan 0.000 0.461 167 I N 2.708 123.572 120.570 0.490 0.000 2.441 167 I HA 0.152 4.353 4.170 0.052 0.000 0.287 167 I C 1.718 177.928 176.117 0.156 0.000 1.049 167 I CA -0.729 60.716 61.300 0.242 0.000 1.381 167 I CB 1.333 39.415 38.000 0.136 0.000 1.409 167 I HN 0.304 nan 8.210 nan 0.000 0.523 168 V N 6.193 126.164 119.914 0.095 0.000 2.426 168 V HA 0.047 4.198 4.120 0.052 0.000 0.242 168 V C 0.643 176.754 176.094 0.027 0.000 1.036 168 V CA 1.125 63.461 62.300 0.061 0.000 1.044 168 V CB -0.404 31.450 31.823 0.050 0.000 0.688 168 V HN 0.905 nan 8.190 nan 0.000 0.462 169 R N -1.084 119.429 120.500 0.022 0.000 2.690 169 R HA 0.649 5.020 4.340 0.052 0.000 0.269 169 R C -0.760 175.544 176.300 0.007 0.000 1.037 169 R CA -0.350 55.752 56.100 0.003 0.000 0.877 169 R CB 1.546 31.847 30.300 0.001 0.000 1.255 169 R HN 0.190 nan 8.270 nan 0.000 0.467 170 G N 1.294 110.092 108.800 -0.004 0.000 2.673 170 G HA2 0.573 4.564 3.960 0.052 0.000 0.292 170 G HA3 0.573 4.564 3.960 0.052 0.000 0.292 170 G C -1.386 173.511 174.900 -0.006 0.000 1.450 170 G CA -0.897 44.204 45.100 0.002 0.000 0.837 170 G HN 0.281 nan 8.290 nan 0.000 0.505 171 M N 1.155 120.756 119.600 0.002 0.000 2.393 171 M HA 0.538 5.049 4.480 0.052 0.000 0.299 171 M C -0.418 175.886 176.300 0.007 0.000 1.103 171 M CA -0.661 54.639 55.300 -0.001 0.000 0.910 171 M CB 2.079 34.679 32.600 0.000 0.000 1.659 171 M HN 0.823 nan 8.290 nan 0.000 0.445 172 M N 0.868 120.471 119.600 0.004 0.000 2.591 172 M HA 0.827 5.338 4.480 0.052 0.000 0.306 172 M C -1.095 175.213 176.300 0.014 0.000 1.190 172 M CA -0.204 55.105 55.300 0.016 0.000 0.889 172 M CB 2.444 35.051 32.600 0.011 0.000 1.728 172 M HN 0.448 nan 8.290 nan 0.000 0.458 173 T N 0.979 115.546 114.554 0.023 0.000 2.879 173 T HA 0.501 4.882 4.350 0.052 0.000 0.290 173 T C -1.122 173.606 174.700 0.046 0.000 0.993 173 T CA -0.582 61.533 62.100 0.024 0.000 0.975 173 T CB 1.689 70.564 68.868 0.011 0.000 0.981 173 T HN 0.819 nan 8.240 nan 0.000 0.439 174 T N 2.739 117.338 114.554 0.076 0.000 2.758 174 T HA 0.521 4.902 4.350 0.052 0.000 0.285 174 T C -0.430 174.339 174.700 0.115 0.000 0.981 174 T CA -0.476 61.706 62.100 0.137 0.000 0.965 174 T CB 0.320 69.346 68.868 0.263 0.000 0.927 174 T HN 0.321 nan 8.240 nan 0.000 0.448 175 V N 7.734 127.686 119.914 0.063 0.000 2.334 175 V HA 0.357 4.508 4.120 0.052 0.000 0.267 175 V C 0.164 176.283 176.094 0.041 0.000 1.040 175 V CA -0.669 61.653 62.300 0.036 0.000 0.866 175 V CB 0.328 32.139 31.823 -0.019 0.000 1.019 175 V HN 0.824 nan 8.190 nan 0.000 0.468 176 H N 2.894 121.951 119.070 -0.022 0.000 2.622 176 H HA 0.483 5.069 4.556 0.049 0.000 0.363 176 H C -0.081 175.212 175.328 -0.057 0.000 1.151 176 H CA -0.451 55.565 56.048 -0.052 0.000 1.184 176 H CB 2.315 32.078 29.762 0.002 0.000 1.643 176 H HN 0.557 nan 8.280 nan 0.000 0.531 177 S N 2.443 118.052 115.700 -0.151 0.000 2.584 177 S HA 0.050 4.552 4.470 0.052 0.000 0.270 177 S C -0.430 174.232 174.600 0.104 0.000 1.346 177 S CA -0.360 57.763 58.200 -0.128 0.000 1.018 177 S CB -0.035 62.992 63.200 -0.289 0.000 0.899 177 S HN 0.453 nan 8.310 nan 0.000 0.542 178 Y N 0.435 120.788 120.300 0.089 0.000 2.357 178 Y HA 0.572 5.120 4.550 -0.004 0.000 0.340 178 Y C 0.661 176.612 175.900 0.085 0.000 1.260 178 Y CA -0.941 57.206 58.100 0.077 0.000 1.425 178 Y CB -0.428 38.054 38.460 0.037 0.000 1.326 178 Y HN 0.617 nan 8.280 nan 0.000 0.580 179 T N -2.114 112.643 114.554 0.340 0.000 2.804 179 T HA 0.311 4.692 4.350 0.052 0.000 0.290 179 T C 0.276 175.084 174.700 0.180 0.000 1.099 179 T CA -1.028 61.210 62.100 0.230 0.000 1.011 179 T CB 1.187 70.143 68.868 0.146 0.000 1.291 179 T HN 0.584 nan 8.240 nan 0.000 0.523 180 N N 0.347 119.126 118.700 0.131 0.000 2.585 180 N HA -0.060 4.711 4.740 0.052 0.000 0.188 180 N C 1.003 176.560 175.510 0.080 0.000 1.102 180 N CA 0.805 53.910 53.050 0.092 0.000 0.920 180 N CB -0.360 38.175 38.487 0.079 0.000 0.963 180 N HN 0.756 nan 8.380 nan 0.000 0.447 181 D N -0.113 120.342 120.400 0.092 0.000 2.347 181 D HA -0.001 4.670 4.640 0.052 0.000 0.215 181 D C 0.583 176.997 176.300 0.189 0.000 0.976 181 D CA 0.505 54.582 54.000 0.128 0.000 0.884 181 D CB 0.461 41.330 40.800 0.114 0.000 0.915 181 D HN 0.278 nan 8.370 nan 0.000 0.526 182 Q N -0.313 119.544 119.800 0.095 0.000 2.177 182 Q HA 0.404 4.775 4.340 0.052 0.000 0.183 182 Q C -0.150 175.874 176.000 0.039 0.000 1.040 182 Q CA -0.636 55.187 55.803 0.032 0.000 1.089 182 Q CB 0.858 29.592 28.738 -0.007 0.000 1.130 182 Q HN -0.037 nan 8.270 nan 0.000 0.575 183 R N 0.418 120.914 120.500 -0.006 0.000 2.637 183 R HA 0.332 4.703 4.340 0.052 0.000 0.291 183 R C 0.963 177.224 176.300 -0.066 0.000 0.963 183 R CA -0.367 55.727 56.100 -0.009 0.000 0.901 183 R CB 0.828 31.137 30.300 0.014 0.000 1.160 183 R HN 0.645 nan 8.270 nan 0.000 0.457 184 I N 1.052 121.582 120.570 -0.067 0.000 2.163 184 I HA -0.145 4.056 4.170 0.052 0.000 0.240 184 I C 0.598 176.672 176.117 -0.072 0.000 1.081 184 I CA 1.573 62.818 61.300 -0.092 0.000 1.353 184 I CB 0.105 38.064 38.000 -0.069 0.000 1.054 184 I HN 0.209 nan 8.210 nan 0.000 0.407 185 L N 0.192 121.389 121.223 -0.044 0.000 2.431 185 L HA 0.289 4.660 4.340 0.052 0.000 0.266 185 L C -1.169 175.689 176.870 -0.020 0.000 0.978 185 L CA -1.131 53.689 54.840 -0.032 0.000 0.822 185 L CB 1.778 43.822 42.059 -0.025 0.000 1.310 185 L HN -0.035 nan 8.230 nan 0.000 0.409 186 D N 4.009 124.398 120.400 -0.018 0.000 4.812 186 D HA -0.046 4.625 4.640 0.052 0.000 0.206 186 D C -0.625 175.676 176.300 0.001 0.000 1.283 186 D CA 1.365 55.359 54.000 -0.009 0.000 0.795 186 D CB -0.021 40.774 40.800 -0.008 0.000 1.274 186 D HN 0.222 nan 8.370 nan 0.000 0.710 187 L N 3.212 124.442 121.223 0.013 0.000 2.393 187 L HA 0.426 4.798 4.340 0.052 0.000 0.260 187 L C -2.076 174.820 176.870 0.043 0.000 1.002 187 L CA -2.199 52.654 54.840 0.022 0.000 0.818 187 L CB 2.390 44.462 42.059 0.022 0.000 1.369 187 L HN 0.102 nan 8.230 nan 0.000 0.412 191 K N 0.299 120.739 120.400 0.068 0.000 2.057 191 K HA -0.111 4.240 4.320 0.052 0.000 0.207 191 K C 0.260 176.957 176.600 0.162 0.000 1.049 191 K CA 1.225 57.566 56.287 0.089 0.000 0.931 191 K CB 0.017 32.535 32.500 0.030 0.000 0.714 191 K HN 0.305 nan 8.250 nan 0.000 0.440 192 D N 0.863 121.459 120.400 0.327 0.000 2.339 192 D HA 0.039 4.711 4.640 0.052 0.000 0.241 192 D C 0.889 177.207 176.300 0.030 0.000 1.183 192 D CA -0.016 54.052 54.000 0.113 0.000 0.859 192 D CB 0.855 41.676 40.800 0.034 0.000 1.067 192 D HN -0.016 nan 8.370 nan 0.000 0.484 193 L N 3.637 124.870 121.223 0.016 0.000 2.353 193 L HA -0.119 4.252 4.340 0.052 0.000 0.220 193 L C 2.296 179.143 176.870 -0.039 0.000 1.133 193 L CA 0.572 55.412 54.840 -0.001 0.000 0.798 193 L CB -0.144 41.919 42.059 0.007 0.000 0.922 193 L HN 0.268 nan 8.230 nan 0.000 0.445 194 R N 0.295 120.756 120.500 -0.065 0.000 2.080 194 R HA 0.011 4.383 4.340 0.052 0.000 0.222 194 R C 2.054 178.272 176.300 -0.136 0.000 1.107 194 R CA 0.762 56.816 56.100 -0.076 0.000 0.980 194 R CB -0.405 29.856 30.300 -0.064 0.000 0.879 194 R HN 0.357 nan 8.270 nan 0.000 0.439 195 R N 0.930 121.274 120.500 -0.261 0.000 2.339 195 R HA 0.131 4.502 4.340 0.052 0.000 0.199 195 R C 1.897 177.967 176.300 -0.384 0.000 1.018 195 R CA 0.635 56.476 56.100 -0.432 0.000 1.036 195 R CB -0.107 29.731 30.300 -0.770 0.000 0.899 195 R HN 0.149 nan 8.270 nan 0.000 0.473 196 A N 1.218 123.919 122.820 -0.197 0.000 2.014 196 A HA -0.030 4.321 4.320 0.052 0.000 0.218 196 A C 0.794 178.358 177.584 -0.034 0.000 1.163 196 A CA 0.660 52.679 52.037 -0.029 0.000 0.652 196 A CB 0.067 19.077 19.000 0.017 0.000 0.808 196 A HN 0.020 nan 8.150 nan 0.000 0.449 197 R N -0.074 120.391 120.500 -0.058 0.000 2.490 197 R HA 0.458 4.830 4.340 0.052 0.000 0.278 197 R C 0.277 176.547 176.300 -0.049 0.000 1.069 197 R CA 0.112 56.187 56.100 -0.042 0.000 1.080 197 R CB -0.219 30.059 30.300 -0.038 0.000 1.030 197 R HN 0.242 nan 8.270 nan 0.000 0.491 198 A N 2.151 124.945 122.820 -0.044 0.000 2.540 198 A HA 0.094 4.446 4.320 0.052 0.000 0.268 198 A C 1.468 179.009 177.584 -0.072 0.000 1.061 198 A CA 0.826 52.828 52.037 -0.058 0.000 0.821 198 A CB -0.303 18.671 19.000 -0.044 0.000 0.970 198 A HN 0.849 nan 8.150 nan 0.000 0.524 199 A N 3.388 126.136 122.820 -0.120 0.000 1.902 199 A HA 0.135 4.486 4.320 0.052 0.000 0.217 199 A C 2.196 179.720 177.584 -0.099 0.000 1.181 199 A CA 1.945 53.900 52.037 -0.138 0.000 0.623 199 A CB -0.526 18.296 19.000 -0.296 0.000 0.818 199 A HN 1.789 nan 8.150 nan 0.000 0.443 200 A N -1.270 121.453 122.820 -0.161 0.000 2.238 200 A HA 0.151 4.502 4.320 0.052 0.000 0.208 200 A C 1.553 179.145 177.584 0.013 0.000 1.177 200 A CA 0.787 52.804 52.037 -0.034 0.000 0.804 200 A CB -0.098 18.850 19.000 -0.087 0.000 0.823 200 A HN 0.399 nan 8.150 nan 0.000 0.482 201 E N -0.490 119.708 120.200 -0.003 0.000 2.473 201 E HA 0.197 4.578 4.350 0.052 0.000 0.204 201 E C -0.319 176.288 176.600 0.012 0.000 0.994 201 E CA 0.316 56.718 56.400 0.004 0.000 0.945 201 E CB 0.620 30.314 29.700 -0.010 0.000 0.990 201 E HN 0.375 nan 8.360 nan 0.000 0.493 202 S N -0.077 115.633 115.700 0.017 0.000 2.618 202 S HA 0.509 5.010 4.470 0.052 0.000 0.277 202 S C -0.267 174.350 174.600 0.029 0.000 1.138 202 S CA -0.683 57.527 58.200 0.017 0.000 0.844 202 S CB 1.774 64.977 63.200 0.004 0.000 1.127 202 S HN -0.001 nan 8.310 nan 0.000 0.474 203 I N 2.165 122.749 120.570 0.023 0.000 2.379 203 I HA 0.314 4.515 4.170 0.052 0.000 0.290 203 I C -0.763 175.362 176.117 0.014 0.000 1.063 203 I CA 0.243 61.557 61.300 0.024 0.000 1.351 203 I CB 0.143 38.154 38.000 0.018 0.000 1.410 203 I HN 0.368 nan 8.210 nan 0.000 0.505 204 I N 8.956 129.536 120.570 0.016 0.000 2.420 204 I HA 0.313 4.515 4.170 0.052 0.000 0.282 204 I C -2.381 173.734 176.117 -0.004 0.000 1.019 204 I CA -2.055 59.245 61.300 -0.000 0.000 1.130 204 I CB 1.520 39.515 38.000 -0.008 0.000 1.262 204 I HN 0.241 nan 8.210 nan 0.000 0.454 205 P HA 0.183 nan 4.420 nan 0.000 0.271 205 P C -0.355 176.932 177.300 -0.022 0.000 1.216 205 P CA 0.071 63.166 63.100 -0.009 0.000 0.776 205 P CB 1.047 32.742 31.700 -0.008 0.000 0.881 206 T N 0.237 114.777 114.554 -0.023 0.000 2.840 206 T HA 0.510 4.891 4.350 0.052 0.000 0.317 206 T C -0.675 174.009 174.700 -0.027 0.000 1.401 206 T CA -0.487 61.593 62.100 -0.034 0.000 1.028 206 T CB 0.670 69.505 68.868 -0.056 0.000 1.317 206 T HN 0.424 nan 8.240 nan 0.000 0.495 207 T N 0.304 114.843 114.554 -0.025 0.000 2.816 207 T HA 0.664 5.045 4.350 0.052 0.000 0.282 207 T C 0.092 174.776 174.700 -0.026 0.000 0.993 207 T CA -0.512 61.576 62.100 -0.020 0.000 0.994 207 T CB 1.347 70.207 68.868 -0.013 0.000 1.025 207 T HN 0.722 nan 8.240 nan 0.000 0.529 208 T N -1.211 113.330 114.554 -0.022 0.000 2.923 208 T HA 0.595 4.976 4.350 0.052 0.000 0.311 208 T C 0.654 175.341 174.700 -0.022 0.000 1.183 208 T CA -0.173 61.911 62.100 -0.026 0.000 1.020 208 T CB 1.242 70.097 68.868 -0.022 0.000 1.165 208 T HN 0.936 nan 8.240 nan 0.000 0.482 209 G N 1.094 109.880 108.800 -0.023 0.000 3.277 209 G HA2 0.455 4.446 3.960 0.052 0.000 0.243 209 G HA3 0.455 4.446 3.960 0.052 0.000 0.243 209 G C 1.357 176.240 174.900 -0.028 0.000 1.107 209 G CA 0.551 45.638 45.100 -0.022 0.000 0.771 209 G HN 0.928 nan 8.290 nan 0.000 0.544 210 A N 0.913 123.714 122.820 -0.031 0.000 1.972 210 A HA 0.309 4.660 4.320 0.052 0.000 0.219 210 A C 2.624 180.174 177.584 -0.056 0.000 1.169 210 A CA 2.049 54.061 52.037 -0.042 0.000 0.635 210 A CB -0.311 18.666 19.000 -0.038 0.000 0.810 210 A HN 0.611 nan 8.150 nan 0.000 0.446 211 A N -0.248 122.542 122.820 -0.051 0.000 1.898 211 A HA -0.029 4.322 4.320 0.052 0.000 0.214 211 A C 2.105 179.653 177.584 -0.061 0.000 1.183 211 A CA 1.348 53.347 52.037 -0.063 0.000 0.622 211 A CB -0.273 18.698 19.000 -0.049 0.000 0.824 211 A HN 0.440 nan 8.150 nan 0.000 0.444 212 K N -0.006 120.367 120.400 -0.046 0.000 2.025 212 K HA -0.054 4.297 4.320 0.052 0.000 0.207 212 K C 2.188 178.761 176.600 -0.045 0.000 1.049 212 K CA 1.146 57.408 56.287 -0.042 0.000 0.933 212 K CB -0.434 32.048 32.500 -0.030 0.000 0.714 212 K HN 0.401 nan 8.250 nan 0.000 0.438 213 A N 1.487 124.283 122.820 -0.041 0.000 2.131 213 A HA -0.111 4.240 4.320 0.052 0.000 0.220 213 A C 2.311 179.864 177.584 -0.051 0.000 1.158 213 A CA 1.142 53.156 52.037 -0.038 0.000 0.665 213 A CB -0.663 18.319 19.000 -0.030 0.000 0.795 213 A HN 0.072 nan 8.150 nan 0.000 0.460 214 V N -0.349 119.523 119.914 -0.070 0.000 2.490 214 V HA -0.283 3.868 4.120 0.052 0.000 0.250 214 V C 2.992 179.041 176.094 -0.076 0.000 1.061 214 V CA 1.743 63.990 62.300 -0.087 0.000 1.064 214 V CB -1.157 30.594 31.823 -0.120 0.000 0.670 214 V HN 0.638 nan 8.190 nan 0.000 0.461 215 A N -0.021 122.759 122.820 -0.068 0.000 1.978 215 A HA -0.194 4.157 4.320 0.052 0.000 0.220 215 A C 2.183 179.741 177.584 -0.044 0.000 1.170 215 A CA 1.814 53.816 52.037 -0.059 0.000 0.636 215 A CB -0.524 18.445 19.000 -0.051 0.000 0.810 215 A HN 0.547 nan 8.150 nan 0.000 0.448 216 L N -0.403 120.797 121.223 -0.038 0.000 2.083 216 L HA -0.153 4.219 4.340 0.052 0.000 0.209 216 L C 2.418 179.268 176.870 -0.033 0.000 1.083 216 L CA 1.624 56.446 54.840 -0.031 0.000 0.752 216 L CB -0.516 41.527 42.059 -0.026 0.000 0.899 216 L HN 0.486 nan 8.230 nan 0.000 0.433 217 V N -4.043 115.847 119.914 -0.040 0.000 3.644 217 V HA 0.202 4.353 4.120 0.052 0.000 0.267 217 V C 0.821 176.893 176.094 -0.038 0.000 1.277 217 V CA 0.055 62.332 62.300 -0.039 0.000 1.096 217 V CB 0.261 32.057 31.823 -0.045 0.000 0.828 217 V HN 0.221 nan 8.190 nan 0.000 0.446 218 L N 0.938 122.134 121.223 -0.045 0.000 2.481 218 L HA 0.448 4.819 4.340 0.052 0.000 0.255 218 L C -2.039 174.799 176.870 -0.053 0.000 1.192 218 L CA -1.299 53.515 54.840 -0.044 0.000 0.924 218 L CB 1.901 43.920 42.059 -0.066 0.000 1.179 218 L HN -0.006 nan 8.230 nan 0.000 0.491 219 P HA -0.203 nan 4.420 nan 0.000 0.217 219 P C 0.839 178.115 177.300 -0.039 0.000 1.148 219 P CA 1.257 64.339 63.100 -0.030 0.000 0.828 219 P CB 0.297 31.990 31.700 -0.012 0.000 0.783 220 E N -0.759 119.419 120.200 -0.037 0.000 2.401 220 E HA -0.090 4.291 4.350 0.052 0.000 0.199 220 E C 1.377 177.882 176.600 -0.157 0.000 1.023 220 E CA 0.727 57.100 56.400 -0.046 0.000 0.859 220 E CB -0.942 28.787 29.700 0.047 0.000 0.780 220 E HN 0.326 nan 8.360 nan 0.000 0.523 221 L N 0.362 121.475 121.223 -0.183 0.000 2.640 221 L HA 0.169 4.541 4.340 0.052 0.000 0.230 221 L C 0.816 177.613 176.870 -0.121 0.000 1.123 221 L CA -0.404 54.309 54.840 -0.211 0.000 0.900 221 L CB -0.052 41.862 42.059 -0.242 0.000 1.146 221 L HN -0.012 nan 8.230 nan 0.000 0.484 222 K N 1.403 121.752 120.400 -0.085 0.000 2.491 222 K HA 0.064 4.415 4.320 0.052 0.000 0.279 222 K C 1.246 177.816 176.600 -0.049 0.000 1.026 222 K CA 1.001 57.254 56.287 -0.056 0.000 1.070 222 K CB 0.229 32.706 32.500 -0.038 0.000 0.887 222 K HN 0.247 nan 8.250 nan 0.000 0.481 223 G N 3.670 112.444 108.800 -0.043 0.000 2.166 223 G HA2 -0.322 3.669 3.960 0.052 0.000 0.260 223 G HA3 -0.322 3.669 3.960 0.052 0.000 0.260 223 G C 0.584 175.462 174.900 -0.036 0.000 0.986 223 G CA 0.876 45.956 45.100 -0.034 0.000 0.683 223 G HN 0.762 nan 8.290 nan 0.000 0.527 224 K N -1.005 119.364 120.400 -0.052 0.000 2.354 224 K HA 0.430 4.781 4.320 0.052 0.000 0.194 224 K C 0.811 177.381 176.600 -0.049 0.000 1.045 224 K CA 0.343 56.598 56.287 -0.053 0.000 1.026 224 K CB 0.394 32.844 32.500 -0.084 0.000 0.866 224 K HN 0.429 nan 8.250 nan 0.000 0.530 225 L N 0.127 121.318 121.223 -0.054 0.000 2.350 225 L HA 0.459 4.830 4.340 0.052 0.000 0.260 225 L C -0.707 176.139 176.870 -0.039 0.000 1.015 225 L CA -1.185 53.626 54.840 -0.048 0.000 0.821 225 L CB 1.752 43.770 42.059 -0.068 0.000 1.370 225 L HN -0.116 nan 8.230 nan 0.000 0.416 226 N N -0.509 118.173 118.700 -0.031 0.000 2.708 226 N HA 0.829 5.600 4.740 0.052 0.000 0.257 226 N C -1.227 174.271 175.510 -0.020 0.000 1.373 226 N CA -0.002 53.033 53.050 -0.025 0.000 0.843 226 N CB 2.827 41.303 38.487 -0.019 0.000 1.503 226 N HN 0.846 nan 8.380 nan 0.000 0.504 227 G N -0.391 108.400 108.800 -0.016 0.000 2.548 227 G HA2 0.623 4.614 3.960 0.052 0.000 0.301 227 G HA3 0.623 4.614 3.960 0.052 0.000 0.301 227 G C -1.411 173.486 174.900 -0.006 0.000 1.349 227 G CA -0.487 44.608 45.100 -0.009 0.000 0.792 227 G HN 0.695 nan 8.290 nan 0.000 0.481 228 M N -1.248 118.353 119.600 0.001 0.000 2.716 228 M HA 0.914 5.425 4.480 0.052 0.000 0.278 228 M C -0.919 175.387 176.300 0.011 0.000 1.281 228 M CA -1.099 54.202 55.300 0.001 0.000 0.814 228 M CB 1.998 34.597 32.600 -0.001 0.000 1.719 228 M HN 1.410 nan 8.290 nan 0.000 0.457 229 A N 1.360 124.184 122.820 0.006 0.000 2.384 229 A HA 0.937 5.288 4.320 0.052 0.000 0.312 229 A C -1.299 176.297 177.584 0.019 0.000 1.113 229 A CA -0.900 51.149 52.037 0.020 0.000 0.779 229 A CB 2.118 21.112 19.000 -0.010 0.000 1.307 229 A HN 0.952 nan 8.150 nan 0.000 0.436 230 M N 2.321 121.946 119.600 0.042 0.000 2.124 230 M HA 0.328 4.839 4.480 0.052 0.000 0.280 230 M C -0.720 175.619 176.300 0.064 0.000 0.954 230 M CA -0.461 54.861 55.300 0.037 0.000 0.958 230 M CB 1.602 34.219 32.600 0.027 0.000 1.611 230 M HN 0.630 nan 8.290 nan 0.000 0.449 231 R N 2.376 122.910 120.500 0.057 0.000 2.308 231 R HA 0.649 5.020 4.340 0.052 0.000 0.305 231 R C -0.477 175.877 176.300 0.090 0.000 1.053 231 R CA -0.302 55.854 56.100 0.093 0.000 0.957 231 R CB 1.121 31.469 30.300 0.080 0.000 1.022 231 R HN 0.602 nan 8.270 nan 0.000 0.461 232 V N 0.111 120.087 119.914 0.103 0.000 3.126 232 V HA 0.554 4.705 4.120 0.052 0.000 0.314 232 V C -2.428 173.754 176.094 0.146 0.000 1.138 232 V CA -2.646 59.710 62.300 0.094 0.000 1.034 232 V CB 2.331 34.186 31.823 0.053 0.000 1.075 232 V HN 0.449 nan 8.190 nan 0.000 0.442 233 P HA 0.196 nan 4.420 nan 0.000 0.246 233 P C -0.195 177.174 177.300 0.116 0.000 1.675 233 P CA 0.521 63.762 63.100 0.236 0.000 0.908 233 P CB -0.935 30.863 31.700 0.164 0.000 1.890 234 T N -3.581 110.914 114.554 -0.099 0.000 2.893 234 T HA 0.452 4.833 4.350 0.052 0.000 0.291 234 T C -2.337 171.891 174.700 -0.786 0.000 1.028 234 T CA -2.410 59.533 62.100 -0.262 0.000 0.995 234 T CB 2.537 71.309 68.868 -0.160 0.000 1.051 234 T HN -0.166 nan 8.240 nan 0.000 0.470 235 P HA 0.158 nan 4.420 nan 0.000 0.240 235 P C -0.139 176.906 177.300 -0.424 0.000 1.190 235 P CA 0.370 63.015 63.100 -0.758 0.000 0.781 235 P CB 0.131 31.649 31.700 -0.304 0.000 0.931 236 N N -1.278 117.233 118.700 -0.315 0.000 2.935 236 N HA 0.317 5.088 4.740 0.052 0.000 0.248 236 N C -1.917 173.479 175.510 -0.191 0.000 1.276 236 N CA -0.260 52.665 53.050 -0.208 0.000 0.906 236 N CB 1.139 39.532 38.487 -0.156 0.000 1.564 236 N HN -0.275 nan 8.380 nan 0.000 0.500 237 V N 0.182 119.975 119.914 -0.202 0.000 3.313 237 V HA -0.037 4.114 4.120 0.052 0.000 0.477 237 V C -0.727 175.174 176.094 -0.322 0.000 0.682 237 V CA 0.103 62.285 62.300 -0.197 0.000 2.019 237 V CB -1.310 30.482 31.823 -0.051 0.000 2.473 237 V HN 0.817 nan 8.190 nan 0.000 0.500 238 S N 1.903 117.276 115.700 -0.545 0.000 2.661 238 S HA 0.930 5.431 4.470 0.052 0.000 0.285 238 S C -0.696 173.623 174.600 -0.467 0.000 1.138 238 S CA -0.244 57.539 58.200 -0.695 0.000 0.855 238 S CB 2.553 64.909 63.200 -1.408 0.000 1.136 238 S HN 1.744 nan 8.310 nan 0.000 0.484 239 V N 1.373 121.147 119.914 -0.234 0.000 2.808 239 V HA 0.689 4.841 4.120 0.052 0.000 0.308 239 V C -1.446 174.687 176.094 0.065 0.000 1.099 239 V CA -0.437 61.766 62.300 -0.161 0.000 0.920 239 V CB 1.929 33.357 31.823 -0.658 0.000 1.014 239 V HN 0.682 nan 8.190 nan 0.000 0.425 240 V N 4.887 124.867 119.914 0.110 0.000 2.472 240 V HA 0.520 4.671 4.120 0.052 0.000 0.290 240 V C -0.656 175.441 176.094 0.006 0.000 1.037 240 V CA -0.316 62.057 62.300 0.121 0.000 0.908 240 V CB 1.865 33.804 31.823 0.192 0.000 0.985 240 V HN 0.979 nan 8.190 nan 0.000 0.454 241 D N 4.481 124.890 120.400 0.016 0.000 2.461 241 D HA 0.366 5.037 4.640 0.052 0.000 0.240 241 D C -0.973 175.356 176.300 0.049 0.000 1.094 241 D CA -0.354 53.637 54.000 -0.014 0.000 0.868 241 D CB 1.372 42.143 40.800 -0.048 0.000 1.062 241 D HN 0.336 nan 8.370 nan 0.000 0.530 242 L N 4.353 125.639 121.223 0.104 0.000 2.282 242 L HA 0.579 4.951 4.340 0.052 0.000 0.288 242 L C -1.377 175.540 176.870 0.079 0.000 1.033 242 L CA -0.591 54.326 54.840 0.128 0.000 0.807 242 L CB 1.688 43.910 42.059 0.272 0.000 1.209 242 L HN 0.198 nan 8.230 nan 0.000 0.423 243 V N 5.635 125.578 119.914 0.048 0.000 2.334 243 V HA 0.845 4.996 4.120 0.052 0.000 0.281 243 V C 0.155 176.269 176.094 0.033 0.000 1.016 243 V CA -0.159 62.159 62.300 0.030 0.000 0.832 243 V CB 0.839 32.669 31.823 0.012 0.000 0.999 243 V HN 0.981 nan 8.190 nan 0.000 0.439 244 A N 4.109 126.953 122.820 0.040 0.000 2.374 244 A HA 0.844 5.195 4.320 0.052 0.000 0.317 244 A C -0.507 177.094 177.584 0.030 0.000 1.094 244 A CA -0.685 51.376 52.037 0.040 0.000 0.765 244 A CB 1.441 20.483 19.000 0.068 0.000 1.268 244 A HN 0.613 nan 8.150 nan 0.000 0.438 245 E N 1.207 121.425 120.200 0.029 0.000 2.146 245 E HA 0.418 4.799 4.350 0.052 0.000 0.282 245 E C -1.088 175.540 176.600 0.046 0.000 0.989 245 E CA -0.346 56.069 56.400 0.026 0.000 0.799 245 E CB 1.345 31.057 29.700 0.021 0.000 1.088 245 E HN 0.420 nan 8.360 nan 0.000 0.397 246 L N 2.506 123.753 121.223 0.040 0.000 2.358 246 L HA 0.204 4.575 4.340 0.052 0.000 0.268 246 L C 1.661 178.568 176.870 0.063 0.000 1.032 246 L CA 0.083 54.965 54.840 0.070 0.000 0.805 246 L CB 0.742 42.827 42.059 0.044 0.000 1.253 246 L HN 0.493 nan 8.230 nan 0.000 0.452 247 E N 0.270 120.523 120.200 0.089 0.000 2.216 247 E HA 0.036 4.418 4.350 0.052 0.000 0.192 247 E C -0.208 176.429 176.600 0.062 0.000 0.973 247 E CA 0.395 56.836 56.400 0.068 0.000 0.851 247 E CB 0.318 30.056 29.700 0.064 0.000 0.804 247 E HN 0.424 nan 8.360 nan 0.000 0.477 248 K N 1.680 122.134 120.400 0.091 0.000 2.118 248 K HA 0.216 4.567 4.320 0.052 0.000 0.267 248 K C -0.052 176.564 176.600 0.028 0.000 0.991 248 K CA -0.302 56.036 56.287 0.085 0.000 0.916 248 K CB 1.580 34.186 32.500 0.176 0.000 1.041 248 K HN -0.058 nan 8.250 nan 0.000 0.455 249 E N 2.377 122.585 120.200 0.013 0.000 2.290 249 E HA 0.137 4.518 4.350 0.052 0.000 0.277 249 E C -0.633 175.932 176.600 -0.058 0.000 1.035 249 E CA -0.378 56.008 56.400 -0.023 0.000 0.873 249 E CB 0.923 30.617 29.700 -0.009 0.000 1.029 249 E HN 0.376 nan 8.360 nan 0.000 0.419 250 V N 0.649 120.487 119.914 -0.126 0.000 3.155 250 V HA 0.689 4.840 4.120 0.052 0.000 0.313 250 V C -0.058 175.951 176.094 -0.143 0.000 1.162 250 V CA -0.815 61.365 62.300 -0.201 0.000 1.048 250 V CB 1.555 33.083 31.823 -0.491 0.000 1.092 250 V HN 0.740 nan 8.190 nan 0.000 0.447 251 T N -2.089 112.387 114.554 -0.130 0.000 2.950 251 T HA 0.578 4.960 4.350 0.052 0.000 0.288 251 T C 0.796 175.441 174.700 -0.091 0.000 1.035 251 T CA -0.074 61.977 62.100 -0.081 0.000 1.028 251 T CB 1.567 70.413 68.868 -0.037 0.000 1.109 251 T HN 0.627 nan 8.240 nan 0.000 0.514 252 V N 1.444 121.324 119.914 -0.055 0.000 2.407 252 V HA -0.109 4.042 4.120 0.052 0.000 0.248 252 V C 2.531 178.623 176.094 -0.004 0.000 1.055 252 V CA 2.068 64.347 62.300 -0.035 0.000 1.049 252 V CB -1.028 30.785 31.823 -0.018 0.000 0.662 252 V HN 0.896 nan 8.190 nan 0.000 0.455 253 E N 0.250 120.452 120.200 0.004 0.000 2.107 253 E HA -0.172 4.209 4.350 0.052 0.000 0.191 253 E C 2.085 178.708 176.600 0.039 0.000 0.982 253 E CA 1.157 57.575 56.400 0.029 0.000 0.809 253 E CB -0.281 29.434 29.700 0.025 0.000 0.756 253 E HN 0.721 nan 8.360 nan 0.000 0.459 254 E N 0.441 120.657 120.200 0.026 0.000 2.072 254 E HA -0.097 4.284 4.350 0.052 0.000 0.190 254 E C 2.092 178.785 176.600 0.155 0.000 0.982 254 E CA 1.080 57.531 56.400 0.086 0.000 0.803 254 E CB -0.084 29.676 29.700 0.099 0.000 0.755 254 E HN 0.039 nan 8.360 nan 0.000 0.453 255 V N 2.074 122.001 119.914 0.021 0.000 2.255 255 V HA -0.320 3.831 4.120 0.052 0.000 0.247 255 V C 1.849 178.033 176.094 0.151 0.000 1.051 255 V CA 2.209 64.555 62.300 0.076 0.000 1.018 255 V CB -0.744 31.034 31.823 -0.074 0.000 0.641 255 V HN 0.291 nan 8.190 nan 0.000 0.445 256 N N 0.106 118.873 118.700 0.112 0.000 2.223 256 N HA -0.129 4.642 4.740 0.052 0.000 0.185 256 N C 1.881 177.390 175.510 -0.002 0.000 1.016 256 N CA 1.083 54.232 53.050 0.164 0.000 0.863 256 N CB -0.243 38.398 38.487 0.257 0.000 0.983 256 N HN 0.511 nan 8.380 nan 0.000 0.429 257 A N 1.196 124.024 122.820 0.012 0.000 1.898 257 A HA 0.050 4.401 4.320 0.052 0.000 0.216 257 A C 2.331 179.883 177.584 -0.053 0.000 1.181 257 A CA 1.472 53.477 52.037 -0.052 0.000 0.620 257 A CB -0.673 18.332 19.000 0.007 0.000 0.819 257 A HN 0.327 nan 8.150 nan 0.000 0.442 258 A N -0.111 122.741 122.820 0.053 0.000 1.902 258 A HA -0.037 4.314 4.320 0.052 0.000 0.217 258 A C 2.183 179.763 177.584 -0.005 0.000 1.181 258 A CA 1.498 53.556 52.037 0.035 0.000 0.623 258 A CB -0.613 18.463 19.000 0.126 0.000 0.818 258 A HN 0.464 nan 8.150 nan 0.000 0.443 259 L N -0.583 120.653 121.223 0.021 0.000 1.994 259 L HA -0.203 4.168 4.340 0.052 0.000 0.208 259 L C 2.676 179.465 176.870 -0.135 0.000 1.071 259 L CA 2.010 56.862 54.840 0.020 0.000 0.745 259 L CB -0.482 41.651 42.059 0.122 0.000 0.892 259 L HN 0.471 nan 8.230 nan 0.000 0.431 260 K N 0.456 120.574 120.400 -0.471 0.000 2.063 260 K HA -0.220 4.131 4.320 0.052 0.000 0.208 260 K C 2.118 178.548 176.600 -0.285 0.000 1.048 260 K CA 1.427 57.279 56.287 -0.724 0.000 0.928 260 K CB -0.101 31.685 32.500 -1.189 0.000 0.713 260 K HN 0.274 nan 8.250 nan 0.000 0.442 261 A N 1.175 123.878 122.820 -0.195 0.000 1.883 261 A HA -0.156 4.195 4.320 0.052 0.000 0.217 261 A C 2.368 179.913 177.584 -0.065 0.000 1.186 261 A CA 2.144 54.119 52.037 -0.103 0.000 0.624 261 A CB -0.934 18.018 19.000 -0.080 0.000 0.822 261 A HN 0.514 nan 8.150 nan 0.000 0.444 262 A N -0.441 122.350 122.820 -0.049 0.000 1.930 262 A HA 0.215 4.566 4.320 0.052 0.000 0.217 262 A C 2.459 180.045 177.584 0.003 0.000 1.175 262 A CA 1.926 53.954 52.037 -0.014 0.000 0.627 262 A CB -0.916 18.088 19.000 0.007 0.000 0.815 262 A HN 1.101 nan 8.150 nan 0.000 0.443 263 A N -0.342 122.483 122.820 0.007 0.000 2.015 263 A HA -0.126 4.225 4.320 0.052 0.000 0.219 263 A C 1.860 179.460 177.584 0.027 0.000 1.163 263 A CA 1.558 53.619 52.037 0.041 0.000 0.646 263 A CB -0.350 18.702 19.000 0.087 0.000 0.806 263 A HN 0.637 nan 8.150 nan 0.000 0.448 264 E N -0.951 119.247 120.200 -0.003 0.000 2.400 264 E HA 0.111 4.493 4.350 0.052 0.000 0.195 264 E C 1.591 178.190 176.600 -0.002 0.000 1.012 264 E CA 0.274 56.673 56.400 -0.001 0.000 0.875 264 E CB 0.142 29.832 29.700 -0.017 0.000 0.859 264 E HN 0.577 nan 8.360 nan 0.000 0.498 265 G N 1.640 110.436 108.800 -0.007 0.000 3.198 265 G HA2 -0.116 3.876 3.960 0.052 0.000 0.203 265 G HA3 -0.116 3.876 3.960 0.052 0.000 0.203 265 G C 1.064 175.964 174.900 -0.001 0.000 1.950 265 G CA 0.275 45.371 45.100 -0.006 0.000 0.798 265 G HN 0.201 nan 8.290 nan 0.000 0.720 266 E N 0.217 120.414 120.200 -0.004 0.000 2.097 266 E HA -0.142 4.239 4.350 0.052 0.000 0.196 266 E C 1.875 178.476 176.600 0.002 0.000 1.000 266 E CA 1.168 57.566 56.400 -0.003 0.000 0.804 266 E CB -0.357 29.339 29.700 -0.008 0.000 0.740 266 E HN 0.345 nan 8.360 nan 0.000 0.454 267 L N 0.951 122.180 121.223 0.010 0.000 2.741 267 L HA 0.187 4.558 4.340 0.052 0.000 0.237 267 L C 0.887 177.773 176.870 0.026 0.000 1.178 267 L CA -0.452 54.399 54.840 0.019 0.000 0.973 267 L CB 0.184 42.262 42.059 0.032 0.000 1.255 267 L HN 0.000 nan 8.230 nan 0.000 0.498 268 K N 1.280 121.693 120.400 0.021 0.000 2.472 268 K HA 0.094 4.445 4.320 0.052 0.000 0.280 268 K C 1.080 177.695 176.600 0.024 0.000 1.028 268 K CA 1.220 57.523 56.287 0.026 0.000 1.045 268 K CB 0.624 33.135 32.500 0.019 0.000 0.902 268 K HN 0.337 nan 8.250 nan 0.000 0.478 269 G N 3.946 112.764 108.800 0.030 0.000 2.284 269 G HA2 -0.267 3.724 3.960 0.052 0.000 0.230 269 G HA3 -0.267 3.724 3.960 0.052 0.000 0.230 269 G C 0.896 175.813 174.900 0.029 0.000 1.021 269 G CA 0.319 45.434 45.100 0.024 0.000 0.619 269 G HN 0.595 nan 8.290 nan 0.000 0.510 270 I N -0.387 120.204 120.570 0.034 0.000 3.136 270 I HA 0.443 4.644 4.170 0.052 0.000 0.262 270 I C 0.852 177.010 176.117 0.067 0.000 1.132 270 I CA 0.123 61.447 61.300 0.039 0.000 1.450 270 I CB 0.250 38.261 38.000 0.019 0.000 1.315 270 I HN 0.183 nan 8.210 nan 0.000 0.460 271 L N 0.960 122.228 121.223 0.075 0.000 2.317 271 L HA 0.775 5.146 4.340 0.052 0.000 0.281 271 L C -0.349 176.588 176.870 0.111 0.000 1.024 271 L CA -0.242 54.662 54.840 0.107 0.000 0.810 271 L CB 1.265 43.395 42.059 0.118 0.000 1.240 271 L HN 0.099 nan 8.230 nan 0.000 0.427 272 A N 3.844 126.746 122.820 0.137 0.000 2.430 272 A HA 0.710 5.061 4.320 0.052 0.000 0.300 272 A C -2.021 175.696 177.584 0.223 0.000 1.124 272 A CA -0.458 51.675 52.037 0.160 0.000 0.766 272 A CB 1.184 20.272 19.000 0.147 0.000 1.328 272 A HN 0.720 nan 8.150 nan 0.000 0.424 273 Y N 0.580 120.922 120.300 0.070 0.000 2.386 273 Y HA 0.614 5.196 4.550 0.054 0.000 0.334 273 Y C -0.373 175.575 175.900 0.080 0.000 1.002 273 Y CA -0.295 57.842 58.100 0.061 0.000 1.068 273 Y CB 1.949 40.434 38.460 0.042 0.000 1.203 273 Y HN 0.767 nan 8.280 nan 0.000 0.443 274 S N 4.251 119.728 115.700 -0.371 0.000 2.557 274 S HA 0.395 4.896 4.470 0.052 0.000 0.291 274 S C -0.388 173.982 174.600 -0.383 0.000 1.116 274 S CA -0.566 57.494 58.200 -0.233 0.000 0.992 274 S CB 1.360 64.577 63.200 0.028 0.000 1.028 274 S HN 0.900 nan 8.310 nan 0.000 0.484 275 E N 1.823 121.876 120.200 -0.245 0.000 2.476 275 E HA 0.158 4.539 4.350 0.052 0.000 0.196 275 E C -0.268 176.296 176.600 -0.060 0.000 1.029 275 E CA -0.037 56.270 56.400 -0.155 0.000 0.896 275 E CB 0.456 30.114 29.700 -0.071 0.000 1.012 275 E HN 0.603 nan 8.360 nan 0.000 0.475 276 E N 1.924 122.100 120.200 -0.040 0.000 2.277 276 E HA 0.146 4.527 4.350 0.052 0.000 0.274 276 E C -2.241 174.365 176.600 0.009 0.000 1.022 276 E CA -2.056 54.331 56.400 -0.021 0.000 0.853 276 E CB 1.109 30.784 29.700 -0.043 0.000 1.086 276 E HN -0.030 nan 8.360 nan 0.000 0.397 277 P HA 0.208 nan 4.420 nan 0.000 0.231 277 P C -0.340 176.975 177.300 0.025 0.000 1.811 277 P CA 0.061 63.183 63.100 0.037 0.000 1.051 277 P CB -0.088 31.624 31.700 0.020 0.000 1.951 278 L N 1.950 123.194 121.223 0.035 0.000 2.431 278 L HA 0.636 5.007 4.340 0.052 0.000 0.260 278 L C 1.071 177.921 176.870 -0.032 0.000 1.098 278 L CA -1.167 53.630 54.840 -0.071 0.000 0.800 278 L CB 1.176 43.095 42.059 -0.234 0.000 1.210 278 L HN 0.055 nan 8.230 nan 0.000 0.465 279 V N -2.969 116.822 119.914 -0.206 0.000 3.155 279 V HA 0.405 4.556 4.120 0.052 0.000 0.313 279 V C 0.887 176.690 176.094 -0.485 0.000 1.162 279 V CA -0.004 62.196 62.300 -0.167 0.000 1.048 279 V CB 1.463 33.262 31.823 -0.040 0.000 1.092 279 V HN 0.900 nan 8.190 nan 0.000 0.447 280 S N 0.515 116.025 115.700 -0.317 0.000 2.365 280 S HA -0.201 4.300 4.470 0.052 0.000 0.225 280 S C 1.784 176.259 174.600 -0.209 0.000 1.039 280 S CA 1.646 59.678 58.200 -0.279 0.000 1.033 280 S CB -0.701 62.556 63.200 0.096 0.000 0.887 280 S HN 0.804 nan 8.310 nan 0.000 0.447 281 R N 1.643 122.045 120.500 -0.163 0.000 2.159 281 R HA -0.037 4.335 4.340 0.052 0.000 0.237 281 R C 1.421 177.593 176.300 -0.213 0.000 1.131 281 R CA 1.384 57.392 56.100 -0.153 0.000 0.982 281 R CB -1.028 29.199 30.300 -0.122 0.000 0.868 281 R HN 0.606 nan 8.270 nan 0.000 0.453 282 D N -0.610 119.592 120.400 -0.330 0.000 2.348 282 D HA -0.113 4.558 4.640 0.052 0.000 0.216 282 D C 1.028 176.948 176.300 -0.632 0.000 0.970 282 D CA 0.860 54.579 54.000 -0.467 0.000 0.889 282 D CB -0.036 40.408 40.800 -0.594 0.000 0.912 282 D HN 0.301 nan 8.370 nan 0.000 0.524 283 Y N 0.187 120.291 120.300 -0.325 0.000 2.457 283 Y HA 0.104 4.683 4.550 0.048 0.000 0.263 283 Y C 0.708 176.535 175.900 -0.123 0.000 1.164 283 Y CA -0.564 57.389 58.100 -0.246 0.000 1.274 283 Y CB -0.180 38.087 38.460 -0.321 0.000 1.097 283 Y HN -0.215 nan 8.280 nan 0.000 0.523 284 N N 0.849 119.532 118.700 -0.029 0.000 2.427 284 N HA 0.269 5.040 4.740 0.052 0.000 0.269 284 N C 0.947 176.488 175.510 0.052 0.000 1.235 284 N CA 1.451 54.509 53.050 0.012 0.000 0.934 284 N CB 0.212 38.668 38.487 -0.053 0.000 1.121 284 N HN 0.495 nan 8.380 nan 0.000 0.480 285 G N 1.460 110.338 108.800 0.130 0.000 2.179 285 G HA2 -0.245 3.746 3.960 0.052 0.000 0.220 285 G HA3 -0.245 3.746 3.960 0.052 0.000 0.220 285 G C 0.198 175.106 174.900 0.014 0.000 0.990 285 G CA 0.139 45.291 45.100 0.086 0.000 0.646 285 G HN 0.765 nan 8.290 nan 0.000 0.517 286 S N 0.772 116.499 115.700 0.045 0.000 2.533 286 S HA 0.453 4.954 4.470 0.052 0.000 0.282 286 S C 1.799 176.388 174.600 -0.018 0.000 1.304 286 S CA 1.277 59.504 58.200 0.044 0.000 1.063 286 S CB 0.856 64.165 63.200 0.182 0.000 0.881 286 S HN 1.169 nan 8.310 nan 0.000 0.493 287 T N 1.785 116.267 114.554 -0.120 0.000 3.060 287 T HA 0.174 4.555 4.350 0.052 0.000 0.249 287 T C 0.764 175.411 174.700 -0.088 0.000 1.079 287 T CA 0.326 62.261 62.100 -0.274 0.000 1.013 287 T CB -0.563 67.894 68.868 -0.686 0.000 0.975 287 T HN 0.563 nan 8.240 nan 0.000 0.518 288 V N -0.198 119.721 119.914 0.007 0.000 3.214 288 V HA 0.513 4.665 4.120 0.052 0.000 0.306 288 V C 1.301 177.454 176.094 0.098 0.000 1.078 288 V CA -0.331 62.001 62.300 0.053 0.000 1.077 288 V CB 1.021 32.889 31.823 0.075 0.000 1.121 288 V HN 0.194 nan 8.190 nan 0.000 0.468 289 S N 0.600 116.357 115.700 0.095 0.000 2.414 289 S HA 0.095 4.596 4.470 0.052 0.000 0.227 289 S C 0.888 175.568 174.600 0.134 0.000 1.022 289 S CA 1.139 59.407 58.200 0.112 0.000 0.958 289 S CB -0.065 63.174 63.200 0.066 0.000 0.797 289 S HN 1.001 nan 8.310 nan 0.000 0.493 290 S N 0.512 116.295 115.700 0.137 0.000 2.566 290 S HA 0.485 4.986 4.470 0.052 0.000 0.273 290 S C -1.378 173.304 174.600 0.137 0.000 1.157 290 S CA -0.571 57.724 58.200 0.157 0.000 0.938 290 S CB 1.599 64.915 63.200 0.194 0.000 1.087 290 S HN 0.080 nan 8.310 nan 0.000 0.474 291 T N 5.493 120.111 114.554 0.107 0.000 2.864 291 T HA 0.415 4.797 4.350 0.052 0.000 0.299 291 T C -0.117 174.602 174.700 0.031 0.000 1.011 291 T CA -0.529 61.629 62.100 0.096 0.000 0.975 291 T CB 0.363 69.306 68.868 0.127 0.000 0.962 291 T HN 0.539 nan 8.240 nan 0.000 0.448 292 I N 2.997 123.568 120.570 0.002 0.000 2.618 292 I HA 0.066 4.267 4.170 0.052 0.000 0.284 292 I C 0.936 176.992 176.117 -0.101 0.000 1.146 292 I CA 0.071 61.304 61.300 -0.113 0.000 1.425 292 I CB 0.336 38.321 38.000 -0.025 0.000 1.383 292 I HN 0.702 nan 8.210 nan 0.000 0.562 293 D N 6.323 126.650 120.400 -0.122 0.000 2.494 293 D HA 0.263 4.934 4.640 0.052 0.000 0.217 293 D C 0.983 177.210 176.300 -0.122 0.000 1.153 293 D CA -0.176 53.804 54.000 -0.033 0.000 0.954 293 D CB 1.092 41.880 40.800 -0.020 0.000 1.034 293 D HN 0.674 nan 8.370 nan 0.000 0.518 294 A N 4.145 126.835 122.820 -0.216 0.000 1.978 294 A HA -0.168 4.183 4.320 0.052 0.000 0.220 294 A C 2.220 179.756 177.584 -0.080 0.000 1.170 294 A CA 0.862 52.782 52.037 -0.195 0.000 0.636 294 A CB -0.299 18.415 19.000 -0.476 0.000 0.810 294 A HN 0.692 nan 8.150 nan 0.000 0.448 295 L N -0.399 120.785 121.223 -0.066 0.000 2.265 295 L HA -0.115 4.256 4.340 0.052 0.000 0.215 295 L C 2.156 179.011 176.870 -0.025 0.000 1.117 295 L CA 1.295 56.118 54.840 -0.027 0.000 0.782 295 L CB -0.260 41.795 42.059 -0.007 0.000 0.914 295 L HN 0.319 nan 8.230 nan 0.000 0.441 296 S N -1.660 114.014 115.700 -0.043 0.000 2.548 296 S HA 0.017 4.518 4.470 0.052 0.000 0.215 296 S C 0.841 175.406 174.600 -0.059 0.000 0.976 296 S CA -0.058 58.109 58.200 -0.055 0.000 0.908 296 S CB 0.011 63.158 63.200 -0.089 0.000 0.781 296 S HN 0.338 nan 8.310 nan 0.000 0.519 297 T N 3.729 118.251 114.554 -0.053 0.000 2.902 297 T HA 0.284 4.665 4.350 0.052 0.000 0.301 297 T C -0.250 174.430 174.700 -0.034 0.000 1.012 297 T CA 0.451 62.524 62.100 -0.044 0.000 1.151 297 T CB 0.170 69.026 68.868 -0.020 0.000 0.946 297 T HN 0.384 nan 8.240 nan 0.000 0.542 298 M N 2.929 122.507 119.600 -0.037 0.000 2.484 298 M HA 0.688 5.199 4.480 0.052 0.000 0.289 298 M C -2.113 174.164 176.300 -0.039 0.000 1.206 298 M CA -0.828 54.452 55.300 -0.033 0.000 0.892 298 M CB 1.905 34.487 32.600 -0.030 0.000 1.712 298 M HN 0.353 nan 8.290 nan 0.000 0.462 299 V N 4.140 124.030 119.914 -0.040 0.000 2.864 299 V HA 0.669 4.820 4.120 0.052 0.000 0.314 299 V C -0.658 175.415 176.094 -0.035 0.000 1.073 299 V CA -0.630 61.641 62.300 -0.048 0.000 0.956 299 V CB 2.290 34.073 31.823 -0.066 0.000 1.023 299 V HN 0.847 nan 8.190 nan 0.000 0.435 300 I N 1.495 122.045 120.570 -0.032 0.000 2.608 300 I HA 0.475 4.676 4.170 0.052 0.000 0.295 300 I C -0.113 175.989 176.117 -0.024 0.000 1.049 300 I CA -0.533 60.753 61.300 -0.024 0.000 1.063 300 I CB 1.970 39.959 38.000 -0.018 0.000 1.248 300 I HN 0.602 nan 8.210 nan 0.000 0.424 301 D N 4.370 124.758 120.400 -0.020 0.000 2.860 301 D HA -0.212 4.459 4.640 0.052 0.000 0.229 301 D C 1.343 177.629 176.300 -0.024 0.000 1.169 301 D CA 1.760 55.749 54.000 -0.018 0.000 0.737 301 D CB -0.899 39.892 40.800 -0.014 0.000 1.080 301 D HN 1.124 nan 8.370 nan 0.000 0.424 302 G N -0.814 107.965 108.800 -0.034 0.000 2.216 302 G HA2 -0.443 3.548 3.960 0.052 0.000 0.269 302 G HA3 -0.443 3.548 3.960 0.052 0.000 0.269 302 G C 1.334 176.200 174.900 -0.056 0.000 0.981 302 G CA 1.327 46.399 45.100 -0.048 0.000 0.658 302 G HN 0.429 nan 8.290 nan 0.000 0.539 303 K N -1.189 119.186 120.400 -0.040 0.000 2.436 303 K HA 0.347 4.698 4.320 0.052 0.000 0.198 303 K C 1.151 177.734 176.600 -0.030 0.000 1.174 303 K CA 0.237 56.504 56.287 -0.033 0.000 0.951 303 K CB 0.260 32.753 32.500 -0.012 0.000 1.040 303 K HN 0.539 nan 8.250 nan 0.000 0.536 304 M N 2.032 121.615 119.600 -0.027 0.000 2.113 304 M HA 0.247 4.758 4.480 0.052 0.000 0.352 304 M C -0.983 175.300 176.300 -0.028 0.000 1.170 304 M CA -0.364 54.925 55.300 -0.018 0.000 1.053 304 M CB 1.232 33.825 32.600 -0.011 0.000 1.601 304 M HN -0.201 nan 8.290 nan 0.000 0.459 305 V N 5.375 125.276 119.914 -0.021 0.000 2.919 305 V HA 0.622 4.773 4.120 0.052 0.000 0.316 305 V C -1.280 174.811 176.094 -0.004 0.000 1.077 305 V CA -0.681 61.603 62.300 -0.026 0.000 0.977 305 V CB 2.344 34.141 31.823 -0.043 0.000 1.039 305 V HN 0.937 nan 8.190 nan 0.000 0.441 306 K N 3.950 124.341 120.400 -0.014 0.000 2.502 306 K HA 0.726 5.077 4.320 0.052 0.000 0.254 306 K C -1.974 174.606 176.600 -0.034 0.000 0.947 306 K CA -0.487 55.791 56.287 -0.015 0.000 0.834 306 K CB 1.840 34.323 32.500 -0.029 0.000 1.112 306 K HN 0.535 nan 8.250 nan 0.000 0.427 307 V N 4.253 124.148 119.914 -0.032 0.000 2.604 307 V HA 0.453 4.604 4.120 0.052 0.000 0.305 307 V C -0.684 175.281 176.094 -0.215 0.000 1.043 307 V CA -0.927 61.285 62.300 -0.147 0.000 0.888 307 V CB 1.867 33.577 31.823 -0.189 0.000 0.995 307 V HN 0.508 nan 8.190 nan 0.000 0.429 308 V N 3.259 122.992 119.914 -0.302 0.000 2.448 308 V HA 0.718 4.869 4.120 0.052 0.000 0.295 308 V C -0.132 175.694 176.094 -0.448 0.000 1.025 308 V CA -0.195 61.903 62.300 -0.337 0.000 0.859 308 V CB 1.892 33.524 31.823 -0.318 0.000 0.988 308 V HN 0.889 nan 8.190 nan 0.000 0.431 309 S N 3.947 119.398 115.700 -0.414 0.000 2.548 309 S HA 0.658 5.159 4.470 0.052 0.000 0.276 309 S C -1.472 173.004 174.600 -0.208 0.000 1.129 309 S CA -0.576 57.437 58.200 -0.313 0.000 0.931 309 S CB 0.893 63.946 63.200 -0.245 0.000 1.068 309 S HN 0.540 nan 8.310 nan 0.000 0.480 310 W N 3.769 124.959 121.300 -0.184 0.000 2.283 310 W HA 0.638 5.325 4.660 0.044 0.000 0.341 310 W C -0.371 176.157 176.519 0.014 0.000 1.206 310 W CA -0.344 56.844 57.345 -0.262 0.000 1.294 310 W CB 0.767 29.654 29.460 -0.954 0.000 1.154 310 W HN 0.694 nan 8.180 nan 0.000 0.613 311 Y N -0.541 119.825 120.300 0.111 0.000 2.480 311 Y HA 0.240 4.826 4.550 0.059 0.000 0.329 311 Y C -1.062 174.894 175.900 0.093 0.000 1.127 311 Y CA -1.634 56.519 58.100 0.089 0.000 1.037 311 Y CB 0.902 39.413 38.460 0.085 0.000 1.320 311 Y HN 0.281 nan 8.280 nan 0.000 0.446 312 D N 3.918 124.411 120.400 0.155 0.000 2.374 312 D HA 0.021 4.692 4.640 0.052 0.000 0.240 312 D C 0.679 177.062 176.300 0.138 0.000 1.229 312 D CA -0.029 54.024 54.000 0.087 0.000 0.895 312 D CB 0.583 41.466 40.800 0.137 0.000 1.046 312 D HN 0.842 nan 8.370 nan 0.000 0.498 313 N N 3.374 122.072 118.700 -0.003 0.000 2.289 313 N HA -0.190 4.581 4.740 0.052 0.000 0.184 313 N C 0.785 176.410 175.510 0.192 0.000 1.016 313 N CA 0.953 54.077 53.050 0.123 0.000 0.872 313 N CB 0.140 38.602 38.487 -0.042 0.000 0.973 313 N HN 0.549 nan 8.380 nan 0.000 0.433 314 E N 0.365 120.668 120.200 0.172 0.000 2.038 314 E HA 0.004 4.385 4.350 0.052 0.000 0.190 314 E C 1.798 178.513 176.600 0.191 0.000 0.967 314 E CA 1.273 57.790 56.400 0.195 0.000 0.816 314 E CB -0.066 29.766 29.700 0.220 0.000 0.784 314 E HN 0.315 nan 8.360 nan 0.000 0.456 315 T N 0.507 115.148 114.554 0.145 0.000 2.737 315 T HA -0.104 4.277 4.350 0.052 0.000 0.265 315 T C 1.917 176.752 174.700 0.224 0.000 1.038 315 T CA 1.238 63.420 62.100 0.137 0.000 1.144 315 T CB -0.584 68.314 68.868 0.049 0.000 0.866 315 T HN 0.318 nan 8.240 nan 0.000 0.434 316 G N -0.101 108.820 108.800 0.201 0.000 2.404 316 G HA2 -0.205 3.786 3.960 0.052 0.000 0.215 316 G HA3 -0.205 3.786 3.960 0.052 0.000 0.215 316 G C 1.403 176.431 174.900 0.214 0.000 1.174 316 G CA 0.522 45.736 45.100 0.190 0.000 0.780 316 G HN 0.486 nan 8.290 nan 0.000 0.537 317 Y N 2.181 122.570 120.300 0.147 0.000 2.165 317 Y HA -0.165 4.417 4.550 0.053 0.000 0.286 317 Y C 3.138 179.093 175.900 0.093 0.000 1.155 317 Y CA 1.865 60.034 58.100 0.116 0.000 1.164 317 Y CB -0.219 38.319 38.460 0.131 0.000 0.978 317 Y HN 0.228 nan 8.280 nan 0.000 0.513 318 S N -0.773 115.005 115.700 0.130 0.000 2.382 318 S HA -0.210 4.291 4.470 0.052 0.000 0.228 318 S C 1.793 176.334 174.600 -0.098 0.000 1.027 318 S CA 1.336 59.542 58.200 0.010 0.000 0.991 318 S CB -0.523 62.707 63.200 0.049 0.000 0.823 318 S HN 0.620 nan 8.310 nan 0.000 0.469 319 H N 0.753 119.787 119.070 -0.059 0.000 2.389 319 H HA 0.094 4.681 4.556 0.051 0.000 0.299 319 H C 2.199 177.466 175.328 -0.102 0.000 1.081 319 H CA 0.939 56.950 56.048 -0.063 0.000 1.345 319 H CB 0.112 29.856 29.762 -0.030 0.000 1.393 319 H HN 0.149 nan 8.280 nan 0.000 0.520 320 R N 0.625 121.096 120.500 -0.049 0.000 2.115 320 R HA -0.059 4.312 4.340 0.052 0.000 0.230 320 R C 2.458 178.627 176.300 -0.218 0.000 1.111 320 R CA 0.348 56.364 56.100 -0.140 0.000 0.976 320 R CB -0.873 29.317 30.300 -0.183 0.000 0.870 320 R HN 0.170 nan 8.270 nan 0.000 0.445 321 V N 0.585 120.320 119.914 -0.300 0.000 2.287 321 V HA -0.208 3.943 4.120 0.052 0.000 0.248 321 V C 2.535 178.534 176.094 -0.158 0.000 1.053 321 V CA 1.669 63.819 62.300 -0.249 0.000 1.027 321 V CB -0.522 31.169 31.823 -0.221 0.000 0.646 321 V HN 0.011 nan 8.190 nan 0.000 0.447 322 V N 0.141 119.963 119.914 -0.153 0.000 2.343 322 V HA -0.243 3.908 4.120 0.052 0.000 0.247 322 V C 2.289 178.327 176.094 -0.094 0.000 1.051 322 V CA 2.122 64.344 62.300 -0.131 0.000 1.036 322 V CB -0.730 30.987 31.823 -0.177 0.000 0.654 322 V HN 0.554 nan 8.190 nan 0.000 0.451 323 D N -0.062 120.290 120.400 -0.080 0.000 2.123 323 D HA -0.161 4.510 4.640 0.052 0.000 0.196 323 D C 1.965 178.241 176.300 -0.039 0.000 0.992 323 D CA 1.237 55.210 54.000 -0.045 0.000 0.833 323 D CB -0.317 40.458 40.800 -0.042 0.000 0.954 323 D HN 0.359 nan 8.370 nan 0.000 0.455 324 L N 0.863 122.036 121.223 -0.083 0.000 2.046 324 L HA -0.059 4.312 4.340 0.052 0.000 0.208 324 L C 2.111 178.945 176.870 -0.060 0.000 1.077 324 L CA 1.791 56.582 54.840 -0.082 0.000 0.747 324 L CB -0.827 41.153 42.059 -0.130 0.000 0.896 324 L HN -0.024 nan 8.230 nan 0.000 0.432 325 A N -0.249 122.524 122.820 -0.078 0.000 1.865 325 A HA -0.173 4.178 4.320 0.052 0.000 0.217 325 A C 2.446 179.996 177.584 -0.057 0.000 1.191 325 A CA 2.214 54.204 52.037 -0.079 0.000 0.623 325 A CB -1.341 17.607 19.000 -0.087 0.000 0.826 325 A HN 0.589 nan 8.150 nan 0.000 0.444 326 A N -2.100 120.698 122.820 -0.036 0.000 1.969 326 A HA -0.037 4.314 4.320 0.052 0.000 0.218 326 A C 2.106 179.692 177.584 0.003 0.000 1.169 326 A CA 1.561 53.584 52.037 -0.022 0.000 0.635 326 A CB -0.716 18.274 19.000 -0.017 0.000 0.810 326 A HN 0.730 nan 8.150 nan 0.000 0.445 327 Y N 0.395 120.633 120.300 -0.103 0.000 2.145 327 Y HA -0.171 4.410 4.550 0.052 0.000 0.286 327 Y C 1.985 177.809 175.900 -0.127 0.000 1.145 327 Y CA 1.725 59.764 58.100 -0.102 0.000 1.148 327 Y CB -0.226 38.160 38.460 -0.123 0.000 0.981 327 Y HN 0.262 nan 8.280 nan 0.000 0.507 328 I N -0.081 120.389 120.570 -0.167 0.000 2.163 328 I HA -0.372 3.829 4.170 0.052 0.000 0.243 328 I C 2.662 178.708 176.117 -0.118 0.000 1.085 328 I CA 1.318 62.455 61.300 -0.272 0.000 1.347 328 I CB -0.754 37.077 38.000 -0.282 0.000 1.044 328 I HN 0.365 nan 8.210 nan 0.000 0.408 329 A N 0.594 123.361 122.820 -0.089 0.000 1.883 329 A HA -0.289 4.063 4.320 0.052 0.000 0.217 329 A C 2.481 180.022 177.584 -0.071 0.000 1.186 329 A CA 2.446 54.449 52.037 -0.057 0.000 0.624 329 A CB -1.039 17.930 19.000 -0.051 0.000 0.822 329 A HN 0.547 nan 8.150 nan 0.000 0.444 330 S N -0.798 114.834 115.700 -0.114 0.000 2.419 330 S HA -0.162 4.339 4.470 0.052 0.000 0.235 330 S C 1.521 176.041 174.600 -0.133 0.000 1.019 330 S CA 1.763 59.888 58.200 -0.125 0.000 0.982 330 S CB -0.251 62.857 63.200 -0.154 0.000 0.789 330 S HN 0.332 nan 8.310 nan 0.000 0.490 331 K N 1.696 122.007 120.400 -0.149 0.000 2.458 331 K HA 0.408 4.759 4.320 0.052 0.000 0.194 331 K C 0.789 177.383 176.600 -0.010 0.000 1.024 331 K CA 0.255 56.495 56.287 -0.078 0.000 1.108 331 K CB -0.231 32.265 32.500 -0.006 0.000 0.846 331 K HN 0.644 nan 8.250 nan 0.000 0.518 332 G N 0.704 109.499 108.800 -0.010 0.000 3.172 332 G HA2 -0.155 3.836 3.960 0.052 0.000 0.686 332 G HA3 -0.155 3.836 3.960 0.052 0.000 0.686 332 G C -1.161 173.762 174.900 0.038 0.000 1.009 332 G CA -0.619 44.485 45.100 0.006 0.000 0.787 332 G HN 0.123 nan 8.290 nan 0.000 0.559 333 L N 0.000 121.242 121.223 0.031 0.000 2.949 333 L HA 0.000 4.371 4.340 0.052 0.000 0.249 333 L CA 0.000 54.869 54.840 0.048 0.000 0.813 333 L CB 0.000 42.079 42.059 0.033 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502