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 2dbv_1_O DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNGLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX 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 0.000 177.563 177.584 -0.034 0.000 1.274 0 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 0 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 1 V N 3.456 123.344 119.914 -0.044 0.000 2.465 1 V HA 0.302 4.420 4.120 -0.002 0.000 0.279 1 V C -0.082 175.982 176.094 -0.051 0.000 1.045 1 V CA -0.511 61.760 62.300 -0.047 0.000 0.938 1 V CB 1.177 32.965 31.823 -0.057 0.000 0.986 1 V HN 0.408 nan 8.190 nan 0.000 0.467 2 K N 3.622 123.996 120.400 -0.045 0.000 2.368 2 K HA 0.556 4.874 4.320 -0.002 0.000 0.282 2 K C -0.789 175.765 176.600 -0.077 0.000 1.035 2 K CA -0.256 56.006 56.287 -0.042 0.000 0.973 2 K CB 1.239 33.728 32.500 -0.018 0.000 0.957 2 K HN 0.429 nan 8.250 nan 0.000 0.474 3 V N 1.119 120.983 119.914 -0.082 0.000 2.962 3 V HA 0.632 4.750 4.120 -0.002 0.000 0.313 3 V C 0.096 176.097 176.094 -0.155 0.000 1.099 3 V CA -0.923 61.294 62.300 -0.139 0.000 0.971 3 V CB 2.289 34.048 31.823 -0.107 0.000 1.028 3 V HN 0.965 nan 8.190 nan 0.000 0.430 4 G N 2.063 110.670 108.800 -0.322 0.000 2.571 4 G HA2 0.787 4.746 3.960 -0.002 0.000 0.304 4 G HA3 0.787 4.746 3.960 -0.002 0.000 0.304 4 G C -1.405 173.325 174.900 -0.283 0.000 1.314 4 G CA -0.596 44.285 45.100 -0.364 0.000 0.975 4 G HN 0.584 nan 8.290 nan 0.000 0.485 5 I N 1.656 122.208 120.570 -0.030 0.000 2.382 5 I HA 0.219 4.387 4.170 -0.002 0.000 0.286 5 I C -0.692 175.537 176.117 0.186 0.000 1.002 5 I CA -0.933 60.411 61.300 0.074 0.000 1.135 5 I CB 1.943 40.074 38.000 0.219 0.000 1.288 5 I HN 0.278 nan 8.210 nan 0.000 0.448 6 N N 5.021 123.822 118.700 0.168 0.000 2.414 6 N HA 0.515 5.254 4.740 -0.002 0.000 0.256 6 N C -0.040 175.634 175.510 0.274 0.000 1.029 6 N CA 0.331 53.563 53.050 0.303 0.000 0.948 6 N CB 1.205 39.916 38.487 0.372 0.000 1.102 6 N HN 0.863 nan 8.380 nan 0.000 0.496 7 G N 3.243 112.207 108.800 0.274 0.000 2.897 7 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.436 7 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.436 7 G C -0.596 174.477 174.900 0.289 0.000 1.079 7 G CA -0.755 44.492 45.100 0.244 0.000 1.090 7 G HN 0.509 nan 8.290 nan 0.000 0.480 8 F N 3.530 123.528 119.950 0.080 0.000 2.733 8 F HA 0.506 5.032 4.527 -0.002 0.000 0.344 8 F C 1.196 177.029 175.800 0.055 0.000 1.179 8 F CA 0.034 58.066 58.000 0.054 0.000 1.316 8 F CB -0.163 38.847 39.000 0.017 0.000 1.577 8 F HN 0.600 nan 8.300 nan 0.000 0.591 9 G N 1.100 109.922 108.800 0.036 0.000 2.782 9 G HA2 0.175 4.134 3.960 -0.002 0.000 0.201 9 G HA3 0.175 4.134 3.960 -0.002 0.000 0.201 9 G C 1.024 175.887 174.900 -0.062 0.000 1.374 9 G CA -0.424 44.670 45.100 -0.010 0.000 1.039 9 G HN 0.095 nan 8.290 nan 0.000 0.576 10 R N -0.642 119.858 120.500 0.000 0.000 2.112 10 R HA -0.084 4.254 4.340 -0.002 0.000 0.242 10 R C 2.329 178.638 176.300 0.014 0.000 1.137 10 R CA 1.037 57.148 56.100 0.018 0.000 0.944 10 R CB -0.934 29.405 30.300 0.064 0.000 0.857 10 R HN 0.403 nan 8.270 nan 0.000 0.435 11 I N -0.404 120.194 120.570 0.046 0.000 2.406 11 I HA -0.053 4.116 4.170 -0.002 0.000 0.249 11 I C 2.327 178.478 176.117 0.057 0.000 1.122 11 I CA 1.202 62.553 61.300 0.084 0.000 1.431 11 I CB -1.621 36.466 38.000 0.145 0.000 1.087 11 I HN 0.202 nan 8.210 nan 0.000 0.424 12 G N 1.061 109.882 108.800 0.035 0.000 2.421 12 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.216 12 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.216 12 G C 1.865 176.720 174.900 -0.075 0.000 1.171 12 G CA 0.290 45.426 45.100 0.060 0.000 0.775 12 G HN 0.298 nan 8.290 nan 0.000 0.543 13 R N 0.110 120.372 120.500 -0.396 0.000 2.115 13 R HA 0.017 4.355 4.340 -0.002 0.000 0.230 13 R C 2.188 178.418 176.300 -0.116 0.000 1.111 13 R CA 0.895 56.676 56.100 -0.531 0.000 0.976 13 R CB -0.192 29.736 30.300 -0.620 0.000 0.870 13 R HN 0.281 nan 8.270 nan 0.000 0.445 14 N N 0.185 118.835 118.700 -0.083 0.000 2.354 14 N HA -0.066 4.672 4.740 -0.002 0.000 0.179 14 N C 1.703 177.196 175.510 -0.028 0.000 1.021 14 N CA 0.730 53.737 53.050 -0.072 0.000 0.887 14 N CB 0.283 38.710 38.487 -0.099 0.000 0.974 14 N HN 0.021 nan 8.380 nan 0.000 0.437 15 V N 0.780 120.705 119.914 0.019 0.000 2.488 15 V HA -0.147 3.971 4.120 -0.002 0.000 0.246 15 V C 1.952 178.055 176.094 0.014 0.000 1.046 15 V CA 0.968 63.270 62.300 0.002 0.000 1.053 15 V CB -0.561 31.284 31.823 0.038 0.000 0.679 15 V HN 0.137 nan 8.190 nan 0.000 0.458 16 F N 1.411 121.360 119.950 -0.002 0.000 2.095 16 F HA -0.193 4.333 4.527 -0.003 0.000 0.298 16 F C 2.575 178.371 175.800 -0.006 0.000 1.104 16 F CA 1.790 59.821 58.000 0.052 0.000 1.232 16 F CB -0.221 38.903 39.000 0.206 0.000 0.987 16 F HN -0.023 nan 8.300 nan 0.000 0.475 17 R N -0.018 120.498 120.500 0.027 0.000 2.081 17 R HA -0.127 4.211 4.340 -0.002 0.000 0.235 17 R C 2.421 178.635 176.300 -0.144 0.000 1.131 17 R CA 1.231 57.301 56.100 -0.051 0.000 0.960 17 R CB -0.846 29.451 30.300 -0.005 0.000 0.856 17 R HN 0.400 nan 8.270 nan 0.000 0.436 18 A N 1.209 123.919 122.820 -0.184 0.000 1.897 18 A HA -0.025 4.293 4.320 -0.002 0.000 0.215 18 A C 2.371 179.757 177.584 -0.329 0.000 1.181 18 A CA 1.384 53.214 52.037 -0.345 0.000 0.620 18 A CB -0.521 18.133 19.000 -0.576 0.000 0.821 18 A HN 0.369 nan 8.150 nan 0.000 0.443 19 A N 0.012 122.656 122.820 -0.293 0.000 1.940 19 A HA -0.104 4.214 4.320 -0.002 0.000 0.219 19 A C 2.076 179.496 177.584 -0.273 0.000 1.176 19 A CA 1.484 53.357 52.037 -0.273 0.000 0.631 19 A CB -0.697 18.138 19.000 -0.275 0.000 0.814 19 A HN 0.492 nan 8.150 nan 0.000 0.446 20 L N -0.275 120.754 121.223 -0.324 0.000 2.137 20 L HA -0.245 4.094 4.340 -0.002 0.000 0.213 20 L C 2.353 179.134 176.870 -0.149 0.000 1.085 20 L CA 1.961 56.648 54.840 -0.254 0.000 0.760 20 L CB -0.362 41.559 42.059 -0.229 0.000 0.893 20 L HN 0.575 nan 8.230 nan 0.000 0.434 21 K N -1.382 118.942 120.400 -0.126 0.000 2.358 21 K HA 0.070 4.389 4.320 -0.002 0.000 0.197 21 K C 0.495 177.053 176.600 -0.069 0.000 1.025 21 K CA -0.131 56.113 56.287 -0.072 0.000 1.104 21 K CB -0.077 32.409 32.500 -0.025 0.000 0.855 21 K HN 0.127 nan 8.250 nan 0.000 0.531 22 N N 2.453 121.092 118.700 -0.102 0.000 2.499 22 N HA 0.122 4.861 4.740 -0.002 0.000 0.281 22 N C -2.055 173.411 175.510 -0.073 0.000 1.098 22 N CA -1.492 51.508 53.050 -0.084 0.000 0.979 22 N CB 1.836 40.258 38.487 -0.109 0.000 1.121 22 N HN -0.176 nan 8.380 nan 0.000 0.466 23 P HA 0.141 nan 4.420 nan 0.000 0.216 23 P C 0.242 177.515 177.300 -0.045 0.000 1.151 23 P CA 0.647 63.721 63.100 -0.044 0.000 0.863 23 P CB 0.430 32.112 31.700 -0.030 0.000 0.790 24 D N 0.019 120.393 120.400 -0.043 0.000 2.228 24 D HA -0.091 4.547 4.640 -0.002 0.000 0.203 24 D C 0.909 177.177 176.300 -0.053 0.000 0.988 24 D CA 1.109 55.083 54.000 -0.043 0.000 0.864 24 D CB -0.593 40.184 40.800 -0.039 0.000 0.928 24 D HN 0.325 nan 8.370 nan 0.000 0.469 25 I N -3.243 117.289 120.570 -0.065 0.000 3.002 25 I HA 0.552 4.720 4.170 -0.002 0.000 0.310 25 I C -0.808 175.263 176.117 -0.077 0.000 1.087 25 I CA -1.171 60.085 61.300 -0.072 0.000 1.017 25 I CB 2.403 40.353 38.000 -0.083 0.000 1.226 25 I HN -0.311 nan 8.210 nan 0.000 0.443 26 E N 2.752 122.911 120.200 -0.069 0.000 2.317 26 E HA 0.420 4.769 4.350 -0.002 0.000 0.270 26 E C -1.875 174.701 176.600 -0.039 0.000 0.899 26 E CA -0.680 55.684 56.400 -0.060 0.000 0.814 26 E CB 2.151 31.828 29.700 -0.038 0.000 1.296 26 E HN 0.621 nan 8.360 nan 0.000 0.404 27 V N 5.423 125.317 119.914 -0.032 0.000 2.439 27 V HA 0.036 4.154 4.120 -0.002 0.000 0.271 27 V C 1.295 177.447 176.094 0.097 0.000 1.040 27 V CA 0.146 62.473 62.300 0.045 0.000 1.002 27 V CB 0.801 32.704 31.823 0.134 0.000 1.000 27 V HN 0.667 nan 8.190 nan 0.000 0.477 28 V N 2.160 122.117 119.914 0.073 0.000 3.565 28 V HA 0.733 4.851 4.120 -0.002 0.000 0.260 28 V C 0.641 176.796 176.094 0.103 0.000 1.231 28 V CA 0.775 63.124 62.300 0.082 0.000 1.100 28 V CB 0.159 32.017 31.823 0.058 0.000 0.807 28 V HN 0.889 nan 8.190 nan 0.000 0.454 29 A N -0.198 122.698 122.820 0.127 0.000 2.604 29 A HA 0.821 5.139 4.320 -0.002 0.000 0.295 29 A C -1.206 176.470 177.584 0.154 0.000 1.067 29 A CA 0.095 52.222 52.037 0.149 0.000 0.683 29 A CB 2.098 21.257 19.000 0.265 0.000 1.281 29 A HN 1.373 nan 8.150 nan 0.000 0.407 30 V N 1.065 121.007 119.914 0.048 0.000 2.925 30 V HA 0.864 4.983 4.120 -0.002 0.000 0.311 30 V C -1.429 174.670 176.094 0.008 0.000 1.104 30 V CA -0.707 61.590 62.300 -0.006 0.000 0.954 30 V CB 2.122 33.719 31.823 -0.377 0.000 1.022 30 V HN 1.181 nan 8.190 nan 0.000 0.427 31 N N 3.248 122.018 118.700 0.117 0.000 2.284 31 N HA 0.907 5.645 4.740 -0.002 0.000 0.300 31 N C -0.330 175.249 175.510 0.115 0.000 1.047 31 N CA 0.479 53.586 53.050 0.095 0.000 0.821 31 N CB 2.271 40.849 38.487 0.150 0.000 1.337 31 N HN 1.268 nan 8.380 nan 0.000 0.482 32 G N 0.897 109.743 108.800 0.077 0.000 2.663 32 G HA2 0.335 4.293 3.960 -0.002 0.000 0.299 32 G HA3 0.335 4.293 3.960 -0.002 0.000 0.299 32 G C -0.290 174.659 174.900 0.081 0.000 1.372 32 G CA -0.638 44.530 45.100 0.114 0.000 0.781 32 G HN 0.467 nan 8.290 nan 0.000 0.491 33 L N 0.055 121.328 121.223 0.085 0.000 2.607 33 L HA 0.279 4.618 4.340 -0.002 0.000 0.228 33 L C 1.226 178.124 176.870 0.047 0.000 1.123 33 L CA 0.346 55.223 54.840 0.061 0.000 0.890 33 L CB 0.487 42.584 42.059 0.063 0.000 1.103 33 L HN 0.443 nan 8.230 nan 0.000 0.468 37 A N 0.903 123.715 122.820 -0.013 0.000 2.024 37 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 37 A C 1.560 179.149 177.584 0.008 0.000 1.164 37 A CA 2.155 54.178 52.037 -0.024 0.000 0.643 37 A CB -0.993 17.987 19.000 -0.034 0.000 0.806 37 A HN 0.607 nan 8.150 nan 0.000 0.451 38 N N -0.634 118.080 118.700 0.024 0.000 2.216 38 N HA -0.059 4.679 4.740 -0.002 0.000 0.183 38 N C 1.555 177.114 175.510 0.082 0.000 1.017 38 N CA 1.731 54.810 53.050 0.048 0.000 0.861 38 N CB -0.467 38.043 38.487 0.037 0.000 0.986 38 N HN 0.406 nan 8.380 nan 0.000 0.428 39 T N 1.034 115.630 114.554 0.069 0.000 2.770 39 T HA 0.060 4.408 4.350 -0.002 0.000 0.263 39 T C 1.872 176.663 174.700 0.153 0.000 1.039 39 T CA 0.553 62.708 62.100 0.093 0.000 1.142 39 T CB -0.291 68.615 68.868 0.064 0.000 0.868 39 T HN 0.100 nan 8.240 nan 0.000 0.435 40 L N 0.870 122.172 121.223 0.131 0.000 2.042 40 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 40 L C 3.040 180.025 176.870 0.192 0.000 1.076 40 L CA 1.453 56.410 54.840 0.194 0.000 0.749 40 L CB -0.744 41.345 42.059 0.050 0.000 0.893 40 L HN 0.283 nan 8.230 nan 0.000 0.432 41 A N -0.899 121.987 122.820 0.110 0.000 1.930 41 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 41 A C 2.051 179.692 177.584 0.094 0.000 1.175 41 A CA 1.750 53.833 52.037 0.076 0.000 0.627 41 A CB -0.712 18.317 19.000 0.048 0.000 0.815 41 A HN 0.530 nan 8.150 nan 0.000 0.443 42 H N -0.217 118.896 119.070 0.072 0.000 2.276 42 H HA 0.047 4.601 4.556 -0.002 0.000 0.301 42 H C 1.787 177.189 175.328 0.124 0.000 1.073 42 H CA 1.836 57.959 56.048 0.124 0.000 1.311 42 H CB -0.221 29.639 29.762 0.163 0.000 1.379 42 H HN 0.319 nan 8.280 nan 0.000 0.494 43 L N -0.107 121.287 121.223 0.285 0.000 2.127 43 L HA -0.159 4.179 4.340 -0.002 0.000 0.211 43 L C 2.367 179.262 176.870 0.041 0.000 1.089 43 L CA 0.749 55.696 54.840 0.178 0.000 0.757 43 L CB -0.312 41.838 42.059 0.152 0.000 0.899 43 L HN 0.353 nan 8.230 nan 0.000 0.434 44 L N -0.531 120.711 121.223 0.032 0.000 2.072 44 L HA -0.122 4.217 4.340 -0.002 0.000 0.205 44 L C 2.511 179.338 176.870 -0.071 0.000 1.079 44 L CA 1.727 56.557 54.840 -0.017 0.000 0.752 44 L CB -0.500 41.604 42.059 0.074 0.000 0.906 44 L HN 0.002 nan 8.230 nan 0.000 0.436 45 K N -0.675 119.610 120.400 -0.193 0.000 2.031 45 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 45 K C -0.280 176.026 176.600 -0.490 0.000 1.049 45 K CA 0.982 57.010 56.287 -0.433 0.000 0.939 45 K CB -0.141 31.904 32.500 -0.758 0.000 0.717 45 K HN 0.269 nan 8.250 nan 0.000 0.438 46 Y N 0.733 120.947 120.300 -0.143 0.000 2.331 46 Y HA 0.295 4.844 4.550 -0.003 0.000 0.338 46 Y C -0.230 175.640 175.900 -0.050 0.000 0.976 46 Y CA -1.549 56.478 58.100 -0.123 0.000 1.137 46 Y CB 1.334 39.653 38.460 -0.236 0.000 1.172 46 Y HN -0.096 nan 8.280 nan 0.000 0.478 47 D N 0.812 121.296 120.400 0.140 0.000 2.649 47 D HA 0.267 4.905 4.640 -0.002 0.000 0.249 47 D C 0.239 176.594 176.300 0.093 0.000 1.112 47 D CA -0.243 53.826 54.000 0.116 0.000 0.850 47 D CB 2.228 43.108 40.800 0.132 0.000 1.399 47 D HN 0.505 nan 8.370 nan 0.000 0.503 48 S N 1.652 117.395 115.700 0.073 0.000 2.368 48 S HA -0.095 4.373 4.470 -0.002 0.000 0.225 48 S C 1.895 176.486 174.600 -0.015 0.000 1.030 48 S CA 1.087 59.309 58.200 0.037 0.000 0.999 48 S CB 0.166 63.392 63.200 0.044 0.000 0.844 48 S HN 0.516 nan 8.310 nan 0.000 0.459 49 V N 0.754 120.635 119.914 -0.056 0.000 2.426 49 V HA -0.006 4.113 4.120 -0.002 0.000 0.242 49 V C 1.701 177.580 176.094 -0.359 0.000 1.036 49 V CA 1.114 63.272 62.300 -0.236 0.000 1.044 49 V CB -0.637 30.983 31.823 -0.339 0.000 0.688 49 V HN 0.531 nan 8.190 nan 0.000 0.462 50 H N 0.332 119.410 119.070 0.013 0.000 2.551 50 H HA 0.415 4.969 4.556 -0.002 0.000 0.271 50 H C 1.348 176.686 175.328 0.017 0.000 0.984 50 H CA 0.900 56.956 56.048 0.013 0.000 1.164 50 H CB 0.428 30.201 29.762 0.019 0.000 1.437 50 H HN 0.520 nan 8.280 nan 0.000 0.550 51 G N 1.556 110.411 108.800 0.092 0.000 2.725 51 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.220 51 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.220 51 G C -0.349 174.605 174.900 0.090 0.000 1.357 51 G CA -0.496 44.651 45.100 0.080 0.000 0.866 51 G HN 0.404 nan 8.290 nan 0.000 0.548 52 R N -0.634 119.916 120.500 0.084 0.000 2.442 52 R HA 0.435 4.774 4.340 -0.002 0.000 0.291 52 R C 0.592 176.895 176.300 0.005 0.000 1.069 52 R CA -0.673 55.457 56.100 0.050 0.000 1.022 52 R CB 0.354 30.703 30.300 0.082 0.000 0.976 52 R HN 0.728 nan 8.270 nan 0.000 0.443 53 L N 3.826 125.020 121.223 -0.048 0.000 2.416 53 L HA 0.085 4.423 4.340 -0.002 0.000 0.272 53 L C -0.645 176.212 176.870 -0.021 0.000 1.161 53 L CA 0.543 55.372 54.840 -0.019 0.000 0.845 53 L CB 0.961 43.009 42.059 -0.018 0.000 1.119 53 L HN 0.639 nan 8.230 nan 0.000 0.464 54 D N 6.606 127.007 120.400 0.002 0.000 2.557 54 D HA 0.530 5.169 4.640 -0.002 0.000 0.236 54 D C -0.378 175.925 176.300 0.005 0.000 1.154 54 D CA 0.226 54.228 54.000 0.002 0.000 0.985 54 D CB 0.689 41.494 40.800 0.008 0.000 1.010 54 D HN 0.678 nan 8.370 nan 0.000 0.516 55 A N 1.206 124.028 122.820 0.004 0.000 2.586 55 A HA 0.421 4.740 4.320 -0.002 0.000 0.290 55 A C -1.058 176.533 177.584 0.011 0.000 1.086 55 A CA -0.845 51.202 52.037 0.015 0.000 0.665 55 A CB 1.444 20.467 19.000 0.038 0.000 1.279 55 A HN 0.130 nan 8.150 nan 0.000 0.423 56 E N 0.546 120.757 120.200 0.019 0.000 2.052 56 E HA 0.484 4.833 4.350 -0.002 0.000 0.283 56 E C -1.142 175.471 176.600 0.023 0.000 1.071 56 E CA 0.048 56.458 56.400 0.015 0.000 0.851 56 E CB 0.561 30.272 29.700 0.019 0.000 1.066 56 E HN 0.484 nan 8.360 nan 0.000 0.396 57 V N 5.031 124.948 119.914 0.004 0.000 2.370 57 V HA 0.586 4.705 4.120 -0.002 0.000 0.283 57 V C -0.207 175.889 176.094 0.002 0.000 1.023 57 V CA -0.331 61.972 62.300 0.006 0.000 0.857 57 V CB 0.995 32.801 31.823 -0.028 0.000 0.985 57 V HN 0.819 nan 8.190 nan 0.000 0.443 58 S N 3.544 119.252 115.700 0.013 0.000 2.671 58 S HA 0.861 5.329 4.470 -0.002 0.000 0.277 58 S C -1.166 173.440 174.600 0.010 0.000 1.165 58 S CA -0.887 57.322 58.200 0.014 0.000 0.822 58 S CB 2.164 65.374 63.200 0.017 0.000 1.150 58 S HN 0.372 nan 8.310 nan 0.000 0.479 59 V N 1.776 121.697 119.914 0.012 0.000 2.577 59 V HA 0.592 4.711 4.120 -0.002 0.000 0.303 59 V C -1.116 174.982 176.094 0.006 0.000 1.042 59 V CA -0.615 61.688 62.300 0.005 0.000 0.872 59 V CB 1.694 33.521 31.823 0.008 0.000 0.998 59 V HN 0.893 nan 8.190 nan 0.000 0.423 60 N N 2.983 121.684 118.700 0.001 0.000 2.479 60 N HA 0.611 5.349 4.740 -0.002 0.000 0.261 60 N C 0.627 176.136 175.510 -0.002 0.000 0.979 60 N CA 1.166 54.218 53.050 0.003 0.000 0.930 60 N CB 1.910 40.399 38.487 0.004 0.000 1.172 60 N HN 1.000 nan 8.380 nan 0.000 0.499 61 G N 4.033 112.833 108.800 -0.001 0.000 2.601 61 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.306 61 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.306 61 G C 0.354 175.249 174.900 -0.008 0.000 1.172 61 G CA 0.674 45.772 45.100 -0.004 0.000 0.966 61 G HN 0.634 nan 8.290 nan 0.000 0.542 62 N N 1.542 120.233 118.700 -0.014 0.000 2.517 62 N HA 0.250 4.988 4.740 -0.002 0.000 0.285 62 N C -0.695 174.794 175.510 -0.034 0.000 1.528 62 N CA 0.010 53.046 53.050 -0.023 0.000 0.892 62 N CB -0.098 38.375 38.487 -0.024 0.000 1.356 62 N HN 0.541 nan 8.380 nan 0.000 0.495 63 N N 0.400 119.083 118.700 -0.028 0.000 2.346 63 N HA 0.342 5.080 4.740 -0.002 0.000 0.289 63 N C -0.968 174.523 175.510 -0.033 0.000 1.027 63 N CA -0.518 52.512 53.050 -0.033 0.000 0.864 63 N CB 2.046 40.523 38.487 -0.016 0.000 1.370 63 N HN 0.054 nan 8.380 nan 0.000 0.481 64 L N 1.814 123.003 121.223 -0.056 0.000 2.452 64 L HA 0.377 4.716 4.340 -0.002 0.000 0.267 64 L C -0.177 176.690 176.870 -0.006 0.000 1.188 64 L CA -0.397 54.413 54.840 -0.050 0.000 0.821 64 L CB 0.849 42.837 42.059 -0.118 0.000 1.102 64 L HN 0.189 nan 8.230 nan 0.000 0.470 65 V N 3.011 122.933 119.914 0.014 0.000 2.462 65 V HA 0.290 4.408 4.120 -0.002 0.000 0.288 65 V C -0.352 175.775 176.094 0.054 0.000 1.020 65 V CA -0.566 61.755 62.300 0.035 0.000 0.857 65 V CB 1.683 33.520 31.823 0.024 0.000 1.013 65 V HN 0.414 nan 8.190 nan 0.000 0.431 66 V N 4.538 124.508 119.914 0.094 0.000 2.350 66 V HA 0.502 4.621 4.120 -0.002 0.000 0.285 66 V C 0.428 176.571 176.094 0.082 0.000 1.014 66 V CA -0.685 61.687 62.300 0.120 0.000 0.831 66 V CB 1.173 33.154 31.823 0.264 0.000 1.000 66 V HN 0.951 nan 8.190 nan 0.000 0.433 67 N N 4.149 122.880 118.700 0.052 0.000 2.740 67 N HA -0.211 4.528 4.740 -0.002 0.000 0.248 67 N C 1.248 176.775 175.510 0.028 0.000 1.062 67 N CA 1.625 54.694 53.050 0.032 0.000 0.704 67 N CB -1.189 37.311 38.487 0.023 0.000 0.968 67 N HN 1.487 nan 8.380 nan 0.000 0.547 68 G N -1.358 107.461 108.800 0.030 0.000 2.267 68 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.257 68 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.257 68 G C 0.039 174.956 174.900 0.029 0.000 0.998 68 G CA 0.859 45.974 45.100 0.025 0.000 0.620 68 G HN 0.503 nan 8.290 nan 0.000 0.529 69 K N 1.350 121.773 120.400 0.039 0.000 2.258 69 K HA 0.376 4.695 4.320 -0.002 0.000 0.284 69 K C 0.023 176.656 176.600 0.056 0.000 1.051 69 K CA -0.394 55.919 56.287 0.043 0.000 0.923 69 K CB 1.561 34.087 32.500 0.043 0.000 1.046 69 K HN 0.428 nan 8.250 nan 0.000 0.474 70 E N 3.467 123.692 120.200 0.042 0.000 2.289 70 E HA 0.143 4.491 4.350 -0.002 0.000 0.278 70 E C -0.912 175.715 176.600 0.044 0.000 1.032 70 E CA -0.661 55.760 56.400 0.036 0.000 0.854 70 E CB 0.629 30.342 29.700 0.022 0.000 1.046 70 E HN 0.284 nan 8.360 nan 0.000 0.409 71 I N 5.170 125.762 120.570 0.035 0.000 2.441 71 I HA 0.274 4.442 4.170 -0.002 0.000 0.295 71 I C -0.020 176.089 176.117 -0.013 0.000 0.994 71 I CA -0.445 60.874 61.300 0.031 0.000 1.144 71 I CB 1.564 39.577 38.000 0.021 0.000 1.314 71 I HN 0.494 nan 8.210 nan 0.000 0.445 72 I N 5.758 126.329 120.570 0.002 0.000 2.428 72 I HA 0.294 4.463 4.170 -0.002 0.000 0.289 72 I C -0.406 175.683 176.117 -0.047 0.000 1.019 72 I CA -0.651 60.642 61.300 -0.012 0.000 1.351 72 I CB 0.994 39.004 38.000 0.017 0.000 1.412 72 I HN 0.127 nan 8.210 nan 0.000 0.513 73 V N 6.601 126.474 119.914 -0.068 0.000 2.417 73 V HA 0.356 4.475 4.120 -0.002 0.000 0.291 73 V C -0.017 176.035 176.094 -0.070 0.000 1.024 73 V CA -0.589 61.652 62.300 -0.098 0.000 0.861 73 V CB 1.705 33.459 31.823 -0.115 0.000 0.985 73 V HN 0.648 nan 8.190 nan 0.000 0.436 74 K N 2.575 122.934 120.400 -0.068 0.000 2.258 74 K HA 0.887 5.206 4.320 -0.002 0.000 0.236 74 K C 0.053 176.627 176.600 -0.044 0.000 1.008 74 K CA -0.099 56.147 56.287 -0.069 0.000 0.869 74 K CB 1.974 34.408 32.500 -0.110 0.000 1.171 74 K HN 0.677 nan 8.250 nan 0.000 0.447 75 A N 1.061 123.858 122.820 -0.038 0.000 2.543 75 A HA 0.190 4.509 4.320 -0.002 0.000 0.279 75 A C -0.872 176.706 177.584 -0.010 0.000 0.917 75 A CA -0.294 51.737 52.037 -0.011 0.000 1.036 75 A CB -0.024 18.971 19.000 -0.009 0.000 1.227 75 A HN 0.645 nan 8.150 nan 0.000 0.503 76 E N 0.908 121.089 120.200 -0.033 0.000 1.941 76 E HA 0.151 4.500 4.350 -0.002 0.000 0.275 76 E C 1.116 177.714 176.600 -0.004 0.000 1.113 76 E CA -0.452 55.923 56.400 -0.042 0.000 0.878 76 E CB 0.484 30.125 29.700 -0.099 0.000 1.070 76 E HN 0.470 nan 8.360 nan 0.000 0.399 77 R N 2.558 123.077 120.500 0.031 0.000 2.200 77 R HA -0.141 4.197 4.340 -0.002 0.000 0.234 77 R C 0.215 176.565 176.300 0.084 0.000 1.127 77 R CA 0.990 57.143 56.100 0.089 0.000 0.989 77 R CB 0.258 30.606 30.300 0.079 0.000 0.869 77 R HN 0.371 nan 8.270 nan 0.000 0.459 78 D N 0.429 120.826 120.400 -0.005 0.000 2.396 78 D HA 0.094 4.733 4.640 -0.002 0.000 0.225 78 D C -1.666 174.538 176.300 -0.160 0.000 1.121 78 D CA -2.284 51.669 54.000 -0.077 0.000 0.853 78 D CB 1.737 42.496 40.800 -0.069 0.000 1.043 78 D HN 0.062 nan 8.370 nan 0.000 0.500 79 P HA -0.185 nan 4.420 nan 0.000 0.222 79 P C 0.865 177.967 177.300 -0.330 0.000 1.142 79 P CA 0.995 63.879 63.100 -0.361 0.000 0.788 79 P CB 0.222 31.451 31.700 -0.786 0.000 0.767 80 E N -0.013 120.028 120.200 -0.266 0.000 2.478 80 E HA -0.054 4.294 4.350 -0.002 0.000 0.194 80 E C 0.894 177.394 176.600 -0.168 0.000 1.045 80 E CA 0.331 56.617 56.400 -0.190 0.000 0.868 80 E CB -0.699 28.913 29.700 -0.147 0.000 0.885 80 E HN 0.275 nan 8.360 nan 0.000 0.505 81 N N 0.277 118.866 118.700 -0.185 0.000 2.280 81 N HA 0.172 4.910 4.740 -0.002 0.000 0.192 81 N C 1.326 176.690 175.510 -0.243 0.000 1.109 81 N CA -0.113 52.834 53.050 -0.171 0.000 0.855 81 N CB 0.334 38.744 38.487 -0.128 0.000 0.974 81 N HN 0.084 nan 8.380 nan 0.000 0.482 82 L N 0.371 121.364 121.223 -0.384 0.000 2.141 82 L HA 0.081 4.419 4.340 -0.002 0.000 0.209 82 L C 0.789 177.310 176.870 -0.581 0.000 1.094 82 L CA 0.397 54.863 54.840 -0.624 0.000 0.763 82 L CB -0.334 41.038 42.059 -1.144 0.000 0.908 82 L HN 0.114 nan 8.230 nan 0.000 0.437 83 A N -1.257 121.307 122.820 -0.428 0.000 2.734 83 A HA -0.211 4.107 4.320 -0.002 0.000 0.294 83 A C 0.633 178.162 177.584 -0.091 0.000 1.455 83 A CA 0.669 52.586 52.037 -0.200 0.000 0.730 83 A CB -2.354 16.565 19.000 -0.134 0.000 1.077 83 A HN 0.595 nan 8.150 nan 0.000 0.448 84 W N -0.562 120.755 121.300 0.028 0.000 2.402 84 W HA 0.092 4.751 4.660 -0.002 0.000 0.286 84 W C 2.205 178.732 176.519 0.014 0.000 1.221 84 W CA 0.783 58.144 57.345 0.026 0.000 1.257 84 W CB -0.148 29.337 29.460 0.042 0.000 1.120 84 W HN 0.773 nan 8.180 nan 0.000 0.551 85 G N 0.383 109.325 108.800 0.237 0.000 2.422 85 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.218 85 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.218 85 G C 1.255 176.209 174.900 0.090 0.000 1.140 85 G CA 0.803 45.983 45.100 0.135 0.000 0.775 85 G HN 0.280 nan 8.290 nan 0.000 0.545 86 E N 0.023 120.265 120.200 0.071 0.000 2.110 86 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 86 E C 2.149 178.781 176.600 0.054 0.000 0.988 86 E CA 0.980 57.404 56.400 0.041 0.000 0.804 86 E CB -0.124 29.584 29.700 0.012 0.000 0.745 86 E HN 0.754 nan 8.360 nan 0.000 0.458 87 I N -3.980 116.643 120.570 0.088 0.000 3.914 87 I HA 0.417 4.585 4.170 -0.002 0.000 0.333 87 I C 1.035 177.207 176.117 0.092 0.000 1.449 87 I CA 0.247 61.601 61.300 0.090 0.000 1.135 87 I CB 0.445 38.510 38.000 0.109 0.000 1.073 87 I HN 0.067 nan 8.210 nan 0.000 0.401 88 G N 1.548 110.399 108.800 0.085 0.000 2.168 88 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.263 88 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.263 88 G C 0.275 175.203 174.900 0.048 0.000 0.977 88 G CA 0.241 45.376 45.100 0.058 0.000 0.659 88 G HN 0.339 nan 8.290 nan 0.000 0.533 89 V N 1.343 121.305 119.914 0.080 0.000 2.540 89 V HA 0.159 4.278 4.120 -0.002 0.000 0.297 89 V C 1.206 177.273 176.094 -0.046 0.000 1.024 89 V CA 0.911 63.211 62.300 0.000 0.000 1.105 89 V CB 1.180 32.992 31.823 -0.018 0.000 0.938 89 V HN 0.340 nan 8.190 nan 0.000 0.482 90 D N 3.530 123.878 120.400 -0.087 0.000 2.323 90 D HA 0.223 4.861 4.640 -0.002 0.000 0.218 90 D C 0.523 176.736 176.300 -0.144 0.000 0.973 90 D CA 0.823 54.770 54.000 -0.089 0.000 0.890 90 D CB 0.759 41.517 40.800 -0.069 0.000 1.011 90 D HN 0.421 nan 8.370 nan 0.000 0.499 91 I N 1.415 121.873 120.570 -0.185 0.000 2.441 91 I HA 0.266 4.434 4.170 -0.002 0.000 0.295 91 I C -0.567 175.336 176.117 -0.357 0.000 0.994 91 I CA -0.736 60.434 61.300 -0.215 0.000 1.144 91 I CB 2.703 40.610 38.000 -0.157 0.000 1.314 91 I HN -0.374 nan 8.210 nan 0.000 0.445 92 V N 6.485 126.167 119.914 -0.386 0.000 2.531 92 V HA 0.314 4.432 4.120 -0.002 0.000 0.301 92 V C -0.213 175.677 176.094 -0.340 0.000 1.034 92 V CA -0.717 61.240 62.300 -0.572 0.000 0.865 92 V CB 2.305 33.597 31.823 -0.886 0.000 0.995 92 V HN 0.381 nan 8.190 nan 0.000 0.424 93 V N 3.716 123.475 119.914 -0.257 0.000 2.364 93 V HA 0.340 4.459 4.120 -0.002 0.000 0.272 93 V C 0.172 176.229 176.094 -0.063 0.000 1.036 93 V CA -0.469 61.768 62.300 -0.105 0.000 0.880 93 V CB 1.452 33.255 31.823 -0.033 0.000 0.991 93 V HN 0.890 nan 8.190 nan 0.000 0.460 94 E N 4.125 124.324 120.200 -0.000 0.000 1.963 94 E HA 0.255 4.604 4.350 -0.002 0.000 0.274 94 E C 0.504 177.198 176.600 0.156 0.000 1.061 94 E CA -0.134 56.337 56.400 0.118 0.000 0.847 94 E CB 0.621 30.445 29.700 0.208 0.000 1.083 94 E HN 0.692 nan 8.360 nan 0.000 0.402 95 S N 1.268 117.066 115.700 0.164 0.000 2.809 95 S HA 0.050 4.519 4.470 -0.002 0.000 0.248 95 S C 0.948 175.625 174.600 0.128 0.000 1.071 95 S CA 0.037 58.324 58.200 0.145 0.000 1.059 95 S CB -0.114 63.171 63.200 0.143 0.000 0.923 95 S HN 0.398 nan 8.310 nan 0.000 0.516 96 T N -2.617 112.013 114.554 0.127 0.000 3.051 96 T HA 0.423 4.771 4.350 -0.002 0.000 0.255 96 T C 1.829 176.508 174.700 -0.035 0.000 1.085 96 T CA 0.915 63.051 62.100 0.059 0.000 1.109 96 T CB -0.482 68.411 68.868 0.040 0.000 0.921 96 T HN 1.346 nan 8.240 nan 0.000 0.488 97 G N 1.652 110.432 108.800 -0.033 0.000 2.179 97 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.260 97 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.260 97 G C 1.139 175.938 174.900 -0.167 0.000 0.977 97 G CA 0.305 45.369 45.100 -0.060 0.000 0.641 97 G HN 0.462 nan 8.290 nan 0.000 0.533 98 R N -0.702 119.566 120.500 -0.388 0.000 2.237 98 R HA 0.327 4.666 4.340 -0.002 0.000 0.195 98 R C 0.378 176.233 176.300 -0.741 0.000 0.956 98 R CA 0.115 55.811 56.100 -0.674 0.000 1.029 98 R CB -0.178 29.497 30.300 -1.042 0.000 0.972 98 R HN 0.430 nan 8.270 nan 0.000 0.493 99 F N 0.833 120.837 119.950 0.090 0.000 2.389 99 F HA 0.290 4.815 4.527 -0.002 0.000 0.327 99 F C 0.872 176.730 175.800 0.096 0.000 1.204 99 F CA -0.696 57.360 58.000 0.093 0.000 1.209 99 F CB 0.602 39.676 39.000 0.124 0.000 1.460 99 F HN -0.183 nan 8.300 nan 0.000 0.537 100 T N -3.032 111.616 114.554 0.156 0.000 3.044 100 T HA 0.143 4.491 4.350 -0.002 0.000 0.250 100 T C 0.721 175.491 174.700 0.116 0.000 1.081 100 T CA -0.093 62.081 62.100 0.124 0.000 1.040 100 T CB 0.087 68.996 68.868 0.068 0.000 0.962 100 T HN 0.152 nan 8.240 nan 0.000 0.506 101 K N 1.577 122.051 120.400 0.124 0.000 2.205 101 K HA 0.374 4.692 4.320 -0.002 0.000 0.279 101 K C 1.033 177.700 176.600 0.112 0.000 1.027 101 K CA -0.690 55.656 56.287 0.099 0.000 0.932 101 K CB 1.353 33.905 32.500 0.086 0.000 1.032 101 K HN -0.064 nan 8.250 nan 0.000 0.466 102 R N 1.813 122.368 120.500 0.091 0.000 2.154 102 R HA -0.238 4.101 4.340 -0.002 0.000 0.248 102 R C 0.847 177.197 176.300 0.083 0.000 1.155 102 R CA 1.838 57.993 56.100 0.090 0.000 0.979 102 R CB 0.156 30.500 30.300 0.073 0.000 0.869 102 R HN 0.581 nan 8.270 nan 0.000 0.452 103 E N -0.090 120.152 120.200 0.070 0.000 2.204 103 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 103 E C 1.410 178.033 176.600 0.040 0.000 0.989 103 E CA 1.129 57.559 56.400 0.050 0.000 0.824 103 E CB -0.028 29.698 29.700 0.043 0.000 0.756 103 E HN 0.392 nan 8.360 nan 0.000 0.477 104 D N -0.002 120.444 120.400 0.075 0.000 2.144 104 D HA 0.009 4.647 4.640 -0.002 0.000 0.207 104 D C 1.874 178.160 176.300 -0.025 0.000 0.970 104 D CA 1.161 55.191 54.000 0.050 0.000 0.853 104 D CB -0.176 40.780 40.800 0.260 0.000 1.007 104 D HN 0.182 nan 8.370 nan 0.000 0.469 105 A N 1.577 124.476 122.820 0.132 0.000 2.024 105 A HA -0.083 4.236 4.320 -0.002 0.000 0.220 105 A C 2.285 179.946 177.584 0.128 0.000 1.164 105 A CA 1.863 54.021 52.037 0.201 0.000 0.643 105 A CB -0.574 18.580 19.000 0.256 0.000 0.806 105 A HN 0.241 nan 8.150 nan 0.000 0.451 106 A N -0.153 122.710 122.820 0.071 0.000 2.070 106 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 106 A C 1.959 179.547 177.584 0.006 0.000 1.159 106 A CA 1.778 53.854 52.037 0.065 0.000 0.656 106 A CB -0.403 18.630 19.000 0.054 0.000 0.800 106 A HN 0.569 nan 8.150 nan 0.000 0.453 107 K N -0.748 119.580 120.400 -0.120 0.000 2.211 107 K HA -0.161 4.157 4.320 -0.002 0.000 0.204 107 K C 1.760 178.272 176.600 -0.146 0.000 1.047 107 K CA 1.427 57.597 56.287 -0.195 0.000 0.935 107 K CB -0.277 32.011 32.500 -0.354 0.000 0.728 107 K HN 0.618 nan 8.250 nan 0.000 0.452 108 H N 0.433 119.576 119.070 0.122 0.000 2.389 108 H HA -0.043 4.512 4.556 -0.002 0.000 0.299 108 H C 2.034 177.516 175.328 0.257 0.000 1.081 108 H CA 1.114 57.340 56.048 0.296 0.000 1.345 108 H CB -0.105 29.815 29.762 0.264 0.000 1.393 108 H HN 0.160 nan 8.280 nan 0.000 0.520 109 L N 0.514 121.877 121.223 0.233 0.000 2.141 109 L HA -0.111 4.227 4.340 -0.002 0.000 0.209 109 L C 2.462 179.410 176.870 0.129 0.000 1.094 109 L CA 0.845 55.783 54.840 0.162 0.000 0.763 109 L CB -0.228 41.913 42.059 0.138 0.000 0.908 109 L HN 0.158 nan 8.230 nan 0.000 0.437 110 E N 0.819 121.075 120.200 0.093 0.000 2.077 110 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 110 E C 2.119 178.755 176.600 0.061 0.000 0.989 110 E CA 1.380 57.810 56.400 0.051 0.000 0.800 110 E CB -0.085 29.617 29.700 0.004 0.000 0.746 110 E HN 0.436 nan 8.360 nan 0.000 0.452 111 A N -0.095 122.781 122.820 0.093 0.000 2.255 111 A HA 0.221 4.540 4.320 -0.002 0.000 0.206 111 A C 1.587 179.269 177.584 0.163 0.000 1.193 111 A CA 1.209 53.293 52.037 0.078 0.000 0.794 111 A CB -0.272 18.717 19.000 -0.019 0.000 0.794 111 A HN 0.340 nan 8.150 nan 0.000 0.481 112 G N -2.463 106.445 108.800 0.181 0.000 2.231 112 G HA2 0.151 4.109 3.960 -0.002 0.000 0.206 112 G HA3 0.151 4.109 3.960 -0.002 0.000 0.206 112 G C 0.501 175.505 174.900 0.173 0.000 0.996 112 G CA 0.077 45.277 45.100 0.167 0.000 0.645 112 G HN 1.487 nan 8.290 nan 0.000 0.498 113 A N 0.077 123.032 122.820 0.225 0.000 2.346 113 A HA 0.723 5.042 4.320 -0.002 0.000 0.252 113 A C 1.189 178.785 177.584 0.021 0.000 1.089 113 A CA 1.150 53.230 52.037 0.073 0.000 0.797 113 A CB 0.415 19.400 19.000 -0.025 0.000 1.047 113 A HN 0.324 nan 8.150 nan 0.000 0.494 114 K N -0.335 120.035 120.400 -0.050 0.000 2.329 114 K HA 0.129 4.448 4.320 -0.002 0.000 0.198 114 K C -0.249 176.257 176.600 -0.158 0.000 1.085 114 K CA 0.586 56.807 56.287 -0.109 0.000 0.961 114 K CB 0.200 32.632 32.500 -0.113 0.000 0.971 114 K HN 0.457 nan 8.250 nan 0.000 0.502 115 K N 1.187 121.531 120.400 -0.095 0.000 2.422 115 K HA 0.420 4.739 4.320 -0.002 0.000 0.251 115 K C -1.114 175.465 176.600 -0.035 0.000 0.933 115 K CA -0.709 55.554 56.287 -0.039 0.000 0.798 115 K CB 2.764 35.246 32.500 -0.029 0.000 1.238 115 K HN -0.246 nan 8.250 nan 0.000 0.428 116 V N 3.559 123.491 119.914 0.030 0.000 2.483 116 V HA 0.486 4.605 4.120 -0.002 0.000 0.297 116 V C -0.229 175.886 176.094 0.035 0.000 1.027 116 V CA -0.795 61.515 62.300 0.017 0.000 0.855 116 V CB 1.742 33.633 31.823 0.114 0.000 0.995 116 V HN 0.606 nan 8.190 nan 0.000 0.424 117 I N 5.748 126.313 120.570 -0.008 0.000 2.339 117 I HA 0.462 4.630 4.170 -0.002 0.000 0.290 117 I C -0.473 175.671 176.117 0.045 0.000 0.994 117 I CA -0.378 60.929 61.300 0.011 0.000 1.191 117 I CB 1.640 39.620 38.000 -0.033 0.000 1.343 117 I HN 0.464 nan 8.210 nan 0.000 0.458 118 I N 5.581 126.201 120.570 0.084 0.000 2.325 118 I HA 0.086 4.254 4.170 -0.002 0.000 0.291 118 I C 0.888 177.093 176.117 0.147 0.000 1.019 118 I CA -0.147 61.225 61.300 0.121 0.000 1.302 118 I CB 1.376 39.456 38.000 0.132 0.000 1.401 118 I HN 0.592 nan 8.210 nan 0.000 0.485 119 S N 5.458 121.266 115.700 0.180 0.000 3.811 119 S HA 0.682 5.150 4.470 -0.002 0.000 0.205 119 S C 0.039 174.786 174.600 0.244 0.000 1.445 119 S CA -0.306 58.083 58.200 0.315 0.000 1.097 119 S CB -0.357 63.049 63.200 0.343 0.000 1.350 119 S HN 0.801 nan 8.310 nan 0.000 0.471 120 A N 1.062 123.997 122.820 0.191 0.000 2.489 120 A HA 0.696 5.015 4.320 -0.002 0.000 0.293 120 A C -3.339 174.296 177.584 0.085 0.000 1.004 120 A CA -1.334 50.754 52.037 0.084 0.000 0.626 120 A CB -0.119 18.909 19.000 0.046 0.000 1.345 120 A HN 0.369 nan 8.150 nan 0.000 0.447 121 P HA 0.438 nan 4.420 nan 0.000 0.272 121 P C -0.877 176.452 177.300 0.047 0.000 1.254 121 P CA 0.073 63.199 63.100 0.043 0.000 0.795 121 P CB 0.407 32.119 31.700 0.020 0.000 1.022 122 K N 1.469 121.900 120.400 0.051 0.000 2.553 122 K HA 0.224 4.543 4.320 -0.002 0.000 0.250 122 K C -0.654 175.974 176.600 0.046 0.000 0.953 122 K CA -0.528 55.784 56.287 0.042 0.000 0.800 122 K CB 1.173 33.699 32.500 0.042 0.000 1.243 122 K HN 0.398 nan 8.250 nan 0.000 0.435 123 N N 1.923 120.644 118.700 0.036 0.000 2.714 123 N HA -0.170 4.569 4.740 -0.002 0.000 0.250 123 N C -0.122 175.415 175.510 0.044 0.000 1.117 123 N CA 1.287 54.359 53.050 0.036 0.000 0.719 123 N CB -0.459 38.050 38.487 0.037 0.000 1.081 123 N HN 0.764 nan 8.380 nan 0.000 0.557 124 E N 0.840 121.067 120.200 0.045 0.000 2.392 124 E HA 0.067 4.416 4.350 -0.002 0.000 0.259 124 E C 0.385 177.010 176.600 0.041 0.000 1.108 124 E CA 0.050 56.482 56.400 0.054 0.000 0.916 124 E CB 0.696 30.428 29.700 0.053 0.000 0.989 124 E HN -0.042 nan 8.360 nan 0.000 0.432 125 D N 1.017 121.454 120.400 0.061 0.000 2.178 125 D HA 0.132 4.771 4.640 -0.002 0.000 0.202 125 D C 0.529 176.789 176.300 -0.068 0.000 0.974 125 D CA 1.010 55.053 54.000 0.073 0.000 0.841 125 D CB 0.274 41.177 40.800 0.171 0.000 0.953 125 D HN 0.423 nan 8.370 nan 0.000 0.478 126 I N -1.123 119.377 120.570 -0.118 0.000 2.800 126 I HA 0.039 4.208 4.170 -0.002 0.000 0.294 126 I C -1.450 174.616 176.117 -0.084 0.000 1.538 126 I CA -0.225 60.937 61.300 -0.231 0.000 1.010 126 I CB 2.402 40.024 38.000 -0.631 0.000 1.381 126 I HN -0.373 nan 8.210 nan 0.000 0.462 127 T N 6.888 121.400 114.554 -0.070 0.000 2.758 127 T HA 0.610 4.958 4.350 -0.002 0.000 0.285 127 T C -0.644 174.037 174.700 -0.032 0.000 0.981 127 T CA -0.336 61.747 62.100 -0.028 0.000 0.965 127 T CB 0.466 69.323 68.868 -0.018 0.000 0.927 127 T HN 0.178 nan 8.240 nan 0.000 0.448 128 I N 4.401 124.956 120.570 -0.024 0.000 2.498 128 I HA 0.440 4.609 4.170 -0.002 0.000 0.290 128 I C -0.449 175.638 176.117 -0.051 0.000 1.032 128 I CA -0.870 60.406 61.300 -0.041 0.000 1.073 128 I CB 1.991 39.960 38.000 -0.051 0.000 1.251 128 I HN 0.270 nan 8.210 nan 0.000 0.426 129 V N 6.179 126.056 119.914 -0.061 0.000 2.378 129 V HA 0.352 4.470 4.120 -0.002 0.000 0.288 129 V C 0.476 176.514 176.094 -0.093 0.000 1.016 129 V CA -0.727 61.536 62.300 -0.061 0.000 0.840 129 V CB 1.699 33.492 31.823 -0.049 0.000 0.994 129 V HN 0.589 nan 8.190 nan 0.000 0.431 130 M N 3.464 122.996 119.600 -0.113 0.000 2.260 130 M HA 0.226 4.704 4.480 -0.002 0.000 0.348 130 M C 1.435 177.673 176.300 -0.104 0.000 1.342 130 M CA 1.437 56.649 55.300 -0.147 0.000 1.040 130 M CB -0.184 32.330 32.600 -0.144 0.000 1.810 130 M HN 1.054 nan 8.290 nan 0.000 0.453 131 G N 2.637 111.367 108.800 -0.117 0.000 2.234 131 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.235 131 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.235 131 G C 0.561 175.424 174.900 -0.061 0.000 0.997 131 G CA 0.248 45.304 45.100 -0.073 0.000 0.623 131 G HN 0.538 nan 8.290 nan 0.000 0.514 132 V N 0.914 120.786 119.914 -0.072 0.000 3.151 132 V HA 0.258 4.377 4.120 -0.002 0.000 0.241 132 V C 1.268 177.329 176.094 -0.055 0.000 1.173 132 V CA 1.813 64.079 62.300 -0.058 0.000 1.154 132 V CB 0.490 32.276 31.823 -0.061 0.000 0.898 132 V HN 0.818 nan 8.190 nan 0.000 0.473 133 N N -0.173 118.486 118.700 -0.068 0.000 2.330 133 N HA -0.050 4.688 4.740 -0.002 0.000 0.249 133 N C 1.265 176.747 175.510 -0.047 0.000 1.413 133 N CA 0.181 53.204 53.050 -0.044 0.000 0.817 133 N CB -0.229 38.240 38.487 -0.030 0.000 1.362 133 N HN 0.372 nan 8.380 nan 0.000 0.499 134 Q N 1.499 121.216 119.800 -0.138 0.000 2.181 134 Q HA -0.206 4.133 4.340 -0.002 0.000 0.205 134 Q C 0.819 176.818 176.000 -0.002 0.000 0.980 134 Q CA 1.971 57.632 55.803 -0.237 0.000 0.862 134 Q CB -0.748 27.540 28.738 -0.750 0.000 0.905 134 Q HN 0.615 nan 8.270 nan 0.000 0.429 135 D N 0.873 121.290 120.400 0.029 0.000 2.221 135 D HA -0.180 4.458 4.640 -0.002 0.000 0.204 135 D C 0.941 177.353 176.300 0.187 0.000 0.982 135 D CA 0.840 54.934 54.000 0.156 0.000 0.857 135 D CB -0.149 40.705 40.800 0.090 0.000 0.934 135 D HN 0.179 nan 8.370 nan 0.000 0.475 136 K N -0.012 120.480 120.400 0.154 0.000 2.522 136 K HA -0.005 4.313 4.320 -0.002 0.000 0.194 136 K C 0.460 177.222 176.600 0.269 0.000 1.026 136 K CA -0.278 56.104 56.287 0.159 0.000 1.119 136 K CB -0.439 32.117 32.500 0.093 0.000 0.856 136 K HN 0.372 nan 8.250 nan 0.000 0.513 137 Y N 1.587 122.019 120.300 0.220 0.000 2.286 137 Y HA 0.156 4.705 4.550 -0.002 0.000 0.347 137 Y C -1.458 174.602 175.900 0.265 0.000 1.351 137 Y CA -1.132 57.170 58.100 0.338 0.000 1.640 137 Y CB 0.714 39.377 38.460 0.338 0.000 1.560 137 Y HN -0.146 nan 8.280 nan 0.000 0.574 138 P HA 0.187 nan 4.420 nan 0.000 0.286 138 P C 0.642 177.897 177.300 -0.075 0.000 1.161 138 P CA 0.290 63.233 63.100 -0.263 0.000 0.973 138 P CB 0.997 32.663 31.700 -0.056 0.000 1.323 139 K N 0.504 120.817 120.400 -0.145 0.000 2.031 139 K HA 0.152 4.471 4.320 -0.002 0.000 0.205 139 K C 1.833 178.353 176.600 -0.134 0.000 1.049 139 K CA 1.646 57.894 56.287 -0.064 0.000 0.939 139 K CB -0.963 31.477 32.500 -0.100 0.000 0.717 139 K HN 0.056 nan 8.250 nan 0.000 0.438 140 A N 0.753 123.370 122.820 -0.338 0.000 2.095 140 A HA 0.018 4.336 4.320 -0.002 0.000 0.212 140 A C 0.123 177.482 177.584 -0.376 0.000 1.162 140 A CA 0.218 51.999 52.037 -0.426 0.000 0.753 140 A CB -0.267 18.444 19.000 -0.482 0.000 0.840 140 A HN 0.348 nan 8.150 nan 0.000 0.468 141 H N -1.183 117.834 119.070 -0.088 0.000 2.541 141 H HA 0.519 5.073 4.556 -0.002 0.000 0.316 141 H C 0.020 175.589 175.328 0.401 0.000 1.043 141 H CA -0.724 55.368 56.048 0.073 0.000 1.232 141 H CB 0.968 30.792 29.762 0.103 0.000 1.406 141 H HN 0.313 nan 8.280 nan 0.000 0.469 142 H N 1.537 120.736 119.070 0.215 0.000 3.091 142 H HA 0.179 4.734 4.556 -0.003 0.000 0.249 142 H C -0.074 175.344 175.328 0.149 0.000 0.985 142 H CA 0.127 56.273 56.048 0.164 0.000 1.177 142 H CB 0.996 30.820 29.762 0.105 0.000 1.456 142 H HN 0.275 nan 8.280 nan 0.000 0.467 143 V N 2.873 122.948 119.914 0.269 0.000 2.250 143 V HA 0.267 4.385 4.120 -0.002 0.000 0.268 143 V C -0.479 175.704 176.094 0.150 0.000 1.043 143 V CA -0.516 61.894 62.300 0.184 0.000 0.814 143 V CB 0.431 32.347 31.823 0.156 0.000 1.072 143 V HN 0.045 nan 8.190 nan 0.000 0.451 144 I N 2.794 123.448 120.570 0.140 0.000 2.385 144 I HA 0.436 4.604 4.170 -0.002 0.000 0.294 144 I C 0.610 176.769 176.117 0.069 0.000 0.988 144 I CA 0.291 61.650 61.300 0.098 0.000 1.265 144 I CB 1.830 39.888 38.000 0.097 0.000 1.388 144 I HN 0.484 nan 8.210 nan 0.000 0.480 145 S N 4.125 119.857 115.700 0.053 0.000 2.462 145 S HA 0.269 4.738 4.470 -0.002 0.000 0.294 145 S C 0.716 175.347 174.600 0.052 0.000 1.144 145 S CA -0.600 57.638 58.200 0.063 0.000 1.088 145 S CB 0.483 63.718 63.200 0.058 0.000 1.009 145 S HN 0.766 nan 8.310 nan 0.000 0.484 146 N N 3.151 121.899 118.700 0.079 0.000 2.412 146 N HA 0.200 4.938 4.740 -0.002 0.000 0.184 146 N C 0.607 176.198 175.510 0.136 0.000 1.101 146 N CA 0.593 53.673 53.050 0.050 0.000 0.881 146 N CB -0.139 38.327 38.487 -0.036 0.000 0.969 146 N HN 0.904 nan 8.380 nan 0.000 0.459 147 A N 0.124 123.041 122.820 0.161 0.000 6.171 147 A HA -0.183 4.135 4.320 -0.002 0.000 0.224 147 A C 0.053 177.758 177.584 0.202 0.000 2.376 147 A CA 0.267 52.390 52.037 0.143 0.000 0.695 147 A CB -1.859 17.198 19.000 0.095 0.000 0.858 147 A HN 0.511 nan 8.150 nan 0.000 0.344 148 S N -1.284 114.480 115.700 0.107 0.000 2.745 148 S HA 0.540 5.009 4.470 -0.002 0.000 0.292 148 S C 1.493 176.112 174.600 0.032 0.000 1.133 148 S CA 0.228 58.417 58.200 -0.018 0.000 0.998 148 S CB 0.924 64.105 63.200 -0.031 0.000 1.087 148 S HN 2.392 nan 8.310 nan 0.000 0.551 149 C N -0.239 118.981 119.300 -0.133 0.000 2.429 149 C HA 0.008 4.467 4.460 -0.002 0.000 0.277 149 C C 2.541 177.608 174.990 0.128 0.000 1.262 149 C CA 1.098 60.196 59.018 0.133 0.000 1.733 149 C CB -2.276 25.575 27.740 0.186 0.000 2.010 149 C HN 0.901 nan 8.230 nan 0.000 0.483 150 T N 1.498 116.123 114.554 0.119 0.000 2.746 150 T HA -0.125 4.223 4.350 -0.002 0.000 0.267 150 T C 1.870 176.482 174.700 -0.146 0.000 1.039 150 T CA 2.373 64.445 62.100 -0.047 0.000 1.142 150 T CB -0.703 68.231 68.868 0.109 0.000 0.866 150 T HN 0.683 nan 8.240 nan 0.000 0.444 151 T N 2.016 116.535 114.554 -0.057 0.000 2.833 151 T HA -0.073 4.275 4.350 -0.002 0.000 0.269 151 T C 1.930 176.583 174.700 -0.079 0.000 1.054 151 T CA 1.112 63.170 62.100 -0.070 0.000 1.135 151 T CB -0.399 68.454 68.868 -0.026 0.000 0.869 151 T HN 0.370 nan 8.240 nan 0.000 0.466 152 N N 0.059 118.746 118.700 -0.023 0.000 2.244 152 N HA -0.041 4.697 4.740 -0.002 0.000 0.183 152 N C 2.006 177.466 175.510 -0.083 0.000 1.016 152 N CA 0.754 53.801 53.050 -0.004 0.000 0.866 152 N CB -0.352 38.211 38.487 0.126 0.000 0.980 152 N HN 0.390 nan 8.380 nan 0.000 0.430 153 C N -0.245 118.916 119.300 -0.231 0.000 2.476 153 C HA 0.112 4.570 4.460 -0.002 0.000 0.278 153 C C 2.475 177.380 174.990 -0.141 0.000 1.274 153 C CA 0.276 59.133 59.018 -0.268 0.000 1.713 153 C CB -1.124 26.125 27.740 -0.819 0.000 2.039 153 C HN 0.479 nan 8.230 nan 0.000 0.484 154 L N 2.428 123.483 121.223 -0.280 0.000 1.988 154 L HA 0.132 4.471 4.340 -0.002 0.000 0.207 154 L C 2.697 179.189 176.870 -0.628 0.000 1.071 154 L CA 2.784 57.288 54.840 -0.560 0.000 0.744 154 L CB -1.339 40.482 42.059 -0.396 0.000 0.893 154 L HN 0.381 nan 8.230 nan 0.000 0.433 155 A N 0.338 122.960 122.820 -0.330 0.000 1.881 155 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 155 A C 0.313 177.781 177.584 -0.193 0.000 1.215 155 A CA 2.694 54.589 52.037 -0.238 0.000 0.648 155 A CB -2.387 16.529 19.000 -0.141 0.000 0.832 155 A HN 0.493 nan 8.150 nan 0.000 0.455 156 P HA -0.186 nan 4.420 nan 0.000 0.217 156 P C 1.252 178.583 177.300 0.052 0.000 1.151 156 P CA 1.766 64.858 63.100 -0.014 0.000 0.849 156 P CB -0.205 31.519 31.700 0.039 0.000 0.787 157 F N -2.641 117.309 119.950 0.000 0.000 2.749 157 F HA 0.572 5.099 4.527 0.000 0.000 0.300 157 F C 1.751 177.572 175.800 0.035 0.000 1.103 157 F CA -0.035 57.979 58.000 0.024 0.000 1.342 157 F CB -1.112 37.907 39.000 0.031 0.000 1.098 157 F HN -0.200 nan 8.300 nan 0.000 0.586 158 A N 1.320 123.936 122.820 -0.341 0.000 2.021 158 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 158 A C 2.387 179.957 177.584 -0.023 0.000 1.163 158 A CA 1.094 53.005 52.037 -0.209 0.000 0.676 158 A CB -0.558 18.243 19.000 -0.332 0.000 0.818 158 A HN 0.426 nan 8.150 nan 0.000 0.453 159 K N 0.200 120.580 120.400 -0.034 0.000 2.057 159 K HA -0.067 4.251 4.320 -0.002 0.000 0.206 159 K C 1.705 178.331 176.600 0.043 0.000 1.050 159 K CA 1.667 57.958 56.287 0.008 0.000 0.935 159 K CB -0.254 32.234 32.500 -0.019 0.000 0.715 159 K HN 0.217 nan 8.250 nan 0.000 0.439 160 V N 2.278 122.221 119.914 0.050 0.000 2.229 160 V HA -0.247 3.872 4.120 -0.002 0.000 0.243 160 V C 2.540 178.624 176.094 -0.016 0.000 1.042 160 V CA 1.590 63.900 62.300 0.016 0.000 1.000 160 V CB -0.512 31.351 31.823 0.066 0.000 0.637 160 V HN 0.313 nan 8.190 nan 0.000 0.446 161 L N -0.364 120.930 121.223 0.119 0.000 2.064 161 L HA -0.324 4.014 4.340 -0.002 0.000 0.216 161 L C 2.593 179.510 176.870 0.079 0.000 1.077 161 L CA 2.452 57.413 54.840 0.201 0.000 0.766 161 L CB -0.777 41.481 42.059 0.333 0.000 0.890 161 L HN 0.519 nan 8.230 nan 0.000 0.435 162 H N -0.197 118.879 119.070 0.009 0.000 2.333 162 H HA -0.130 4.425 4.556 -0.003 0.000 0.302 162 H C 2.221 177.510 175.328 -0.064 0.000 1.075 162 H CA 1.730 57.771 56.048 -0.012 0.000 1.348 162 H CB 0.195 29.946 29.762 -0.018 0.000 1.393 162 H HN 0.263 nan 8.280 nan 0.000 0.509 163 E N -0.299 119.864 120.200 -0.062 0.000 2.058 163 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 163 E C 2.216 178.668 176.600 -0.247 0.000 0.997 163 E CA 1.291 57.621 56.400 -0.116 0.000 0.801 163 E CB 0.133 29.782 29.700 -0.084 0.000 0.746 163 E HN 0.557 nan 8.360 nan 0.000 0.450 164 Q N -0.430 119.129 119.800 -0.402 0.000 1.969 164 Q HA -0.084 4.255 4.340 -0.002 0.000 0.198 164 Q C 2.021 177.632 176.000 -0.648 0.000 0.978 164 Q CA 1.444 56.832 55.803 -0.691 0.000 0.830 164 Q CB -0.300 27.662 28.738 -1.293 0.000 0.896 164 Q HN 0.329 nan 8.270 nan 0.000 0.431 165 F N -0.657 119.255 119.950 -0.062 0.000 2.694 165 F HA 0.451 4.979 4.527 0.001 0.000 0.292 165 F C 0.962 176.696 175.800 -0.110 0.000 1.121 165 F CA 0.180 58.142 58.000 -0.063 0.000 1.352 165 F CB -0.085 38.900 39.000 -0.026 0.000 1.107 165 F HN 0.123 nan 8.300 nan 0.000 0.597 166 G N 2.139 110.876 108.800 -0.105 0.000 3.285 166 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.685 166 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.685 166 G C -0.749 174.120 174.900 -0.051 0.000 0.938 166 G CA -0.841 44.091 45.100 -0.279 0.000 0.778 166 G HN 0.209 nan 8.290 nan 0.000 0.515 167 I N 2.723 123.324 120.570 0.051 0.000 2.331 167 I HA 0.246 4.415 4.170 -0.002 0.000 0.292 167 I C 1.556 177.758 176.117 0.143 0.000 0.998 167 I CA -0.974 60.422 61.300 0.161 0.000 1.267 167 I CB 1.562 39.693 38.000 0.218 0.000 1.386 167 I HN 0.313 nan 8.210 nan 0.000 0.476 168 V N 5.831 125.797 119.914 0.087 0.000 2.500 168 V HA 0.098 4.216 4.120 -0.002 0.000 0.243 168 V C 0.627 176.755 176.094 0.057 0.000 1.039 168 V CA 1.001 63.340 62.300 0.066 0.000 1.053 168 V CB -0.524 31.325 31.823 0.043 0.000 0.695 168 V HN 0.901 nan 8.190 nan 0.000 0.463 169 R N -1.114 119.417 120.500 0.052 0.000 2.753 169 R HA 0.619 4.957 4.340 -0.002 0.000 0.272 169 R C -0.735 175.587 176.300 0.037 0.000 1.034 169 R CA -0.265 55.857 56.100 0.037 0.000 0.869 169 R CB 1.327 31.642 30.300 0.025 0.000 1.264 169 R HN 0.196 nan 8.270 nan 0.000 0.481 170 G N 1.021 109.837 108.800 0.027 0.000 2.547 170 G HA2 0.527 4.486 3.960 -0.002 0.000 0.291 170 G HA3 0.527 4.486 3.960 -0.002 0.000 0.291 170 G C -1.471 173.440 174.900 0.018 0.000 1.471 170 G CA -0.911 44.206 45.100 0.028 0.000 0.798 170 G HN 0.277 nan 8.290 nan 0.000 0.504 171 M N 0.368 119.980 119.600 0.020 0.000 2.602 171 M HA 0.700 5.178 4.480 -0.002 0.000 0.312 171 M C -0.184 176.130 176.300 0.022 0.000 1.181 171 M CA -0.758 54.551 55.300 0.014 0.000 0.910 171 M CB 1.839 34.445 32.600 0.011 0.000 1.723 171 M HN 0.840 nan 8.290 nan 0.000 0.459 172 M N 0.020 119.631 119.600 0.017 0.000 2.619 172 M HA 0.833 5.311 4.480 -0.002 0.000 0.297 172 M C -1.118 175.197 176.300 0.025 0.000 1.229 172 M CA -0.281 55.036 55.300 0.029 0.000 0.860 172 M CB 2.468 35.084 32.600 0.026 0.000 1.741 172 M HN 0.441 nan 8.290 nan 0.000 0.462 173 T N 0.701 115.274 114.554 0.032 0.000 2.971 173 T HA 0.530 4.879 4.350 -0.002 0.000 0.304 173 T C -1.314 173.416 174.700 0.052 0.000 1.038 173 T CA -0.608 61.511 62.100 0.031 0.000 1.007 173 T CB 1.820 70.698 68.868 0.016 0.000 1.055 173 T HN 0.831 nan 8.240 nan 0.000 0.451 174 T N 2.717 117.320 114.554 0.082 0.000 2.788 174 T HA 0.477 4.825 4.350 -0.002 0.000 0.296 174 T C -0.321 174.453 174.700 0.125 0.000 1.009 174 T CA -0.456 61.730 62.100 0.144 0.000 0.949 174 T CB 0.194 69.216 68.868 0.258 0.000 0.946 174 T HN 0.339 nan 8.240 nan 0.000 0.453 175 V N 7.934 127.891 119.914 0.071 0.000 2.356 175 V HA 0.279 4.397 4.120 -0.002 0.000 0.258 175 V C 0.370 176.497 176.094 0.055 0.000 1.065 175 V CA -0.511 61.816 62.300 0.045 0.000 0.935 175 V CB -0.164 31.652 31.823 -0.010 0.000 1.061 175 V HN 0.797 nan 8.190 nan 0.000 0.484 176 H N 3.253 122.315 119.070 -0.014 0.000 2.524 176 H HA 0.468 5.022 4.556 -0.003 0.000 0.353 176 H C 0.022 175.314 175.328 -0.060 0.000 1.136 176 H CA -0.469 55.549 56.048 -0.049 0.000 1.193 176 H CB 2.126 31.888 29.762 -0.001 0.000 1.558 176 H HN 0.576 nan 8.280 nan 0.000 0.515 177 S N 3.092 118.704 115.700 -0.147 0.000 2.589 177 S HA 0.059 4.528 4.470 -0.002 0.000 0.265 177 S C -0.333 174.339 174.600 0.121 0.000 1.342 177 S CA -0.443 57.681 58.200 -0.127 0.000 1.005 177 S CB 0.091 63.106 63.200 -0.309 0.000 0.909 177 S HN 0.494 nan 8.310 nan 0.000 0.555 178 Y N 0.019 120.379 120.300 0.100 0.000 2.296 178 Y HA 0.592 5.140 4.550 -0.002 0.000 0.343 178 Y C 0.751 176.708 175.900 0.095 0.000 1.292 178 Y CA -0.905 57.248 58.100 0.089 0.000 1.490 178 Y CB -0.499 37.986 38.460 0.042 0.000 1.359 178 Y HN 0.661 nan 8.280 nan 0.000 0.599 179 T N -2.891 111.865 114.554 0.337 0.000 2.804 179 T HA 0.297 4.646 4.350 -0.002 0.000 0.290 179 T C 0.227 175.032 174.700 0.175 0.000 1.099 179 T CA -1.007 61.231 62.100 0.230 0.000 1.011 179 T CB 1.138 70.092 68.868 0.144 0.000 1.291 179 T HN 0.555 nan 8.240 nan 0.000 0.523 180 N N 0.337 119.113 118.700 0.126 0.000 2.573 180 N HA -0.034 4.704 4.740 -0.002 0.000 0.187 180 N C 0.961 176.515 175.510 0.073 0.000 1.107 180 N CA 0.670 53.772 53.050 0.086 0.000 0.918 180 N CB -0.345 38.185 38.487 0.072 0.000 0.966 180 N HN 0.766 nan 8.380 nan 0.000 0.448 181 D N -0.301 120.151 120.400 0.086 0.000 2.349 181 D HA 0.014 4.652 4.640 -0.002 0.000 0.224 181 D C 0.435 176.850 176.300 0.191 0.000 1.029 181 D CA 0.373 54.442 54.000 0.116 0.000 0.879 181 D CB 0.450 41.317 40.800 0.112 0.000 0.906 181 D HN 0.264 nan 8.370 nan 0.000 0.528 182 Q N -0.454 119.409 119.800 0.105 0.000 2.239 182 Q HA 0.481 4.820 4.340 -0.002 0.000 0.193 182 Q C -0.192 175.836 176.000 0.046 0.000 1.004 182 Q CA -0.851 54.986 55.803 0.058 0.000 1.040 182 Q CB 0.992 29.725 28.738 -0.009 0.000 1.149 182 Q HN -0.060 nan 8.270 nan 0.000 0.535 183 R N 0.421 120.918 120.500 -0.006 0.000 2.711 183 R HA 0.386 4.725 4.340 -0.002 0.000 0.284 183 R C 0.922 177.177 176.300 -0.076 0.000 0.968 183 R CA -0.375 55.717 56.100 -0.013 0.000 0.924 183 R CB 0.779 31.087 30.300 0.014 0.000 1.162 183 R HN 0.670 nan 8.270 nan 0.000 0.465 184 I N 0.798 121.325 120.570 -0.072 0.000 2.286 184 I HA -0.058 4.111 4.170 -0.002 0.000 0.245 184 I C 0.625 176.696 176.117 -0.076 0.000 1.104 184 I CA 1.339 62.579 61.300 -0.099 0.000 1.397 184 I CB 0.102 38.059 38.000 -0.072 0.000 1.072 184 I HN 0.188 nan 8.210 nan 0.000 0.417 185 L N -0.063 121.132 121.223 -0.046 0.000 2.409 185 L HA 0.311 4.649 4.340 -0.002 0.000 0.262 185 L C -1.056 175.801 176.870 -0.021 0.000 0.992 185 L CA -1.100 53.720 54.840 -0.033 0.000 0.817 185 L CB 2.013 44.057 42.059 -0.025 0.000 1.350 185 L HN -0.110 nan 8.230 nan 0.000 0.411 186 D N 2.645 123.034 120.400 -0.018 0.000 3.167 186 D HA 0.227 4.866 4.640 -0.002 0.000 0.232 186 D C -0.152 176.148 176.300 0.000 0.000 1.231 186 D CA 0.971 54.966 54.000 -0.009 0.000 0.845 186 D CB 0.332 41.127 40.800 -0.009 0.000 1.157 186 D HN 0.636 nan 8.370 nan 0.000 0.576 187 A N 2.046 124.874 122.820 0.012 0.000 2.609 187 A HA 0.648 4.966 4.320 -0.002 0.000 0.291 187 A C 0.251 177.860 177.584 0.042 0.000 1.096 187 A CA -0.807 51.242 52.037 0.020 0.000 0.684 187 A CB 1.143 20.153 19.000 0.017 0.000 1.282 187 A HN 0.331 nan 8.150 nan 0.000 0.412 191 K N 0.779 121.249 120.400 0.117 0.000 2.097 191 K HA -0.045 4.273 4.320 -0.002 0.000 0.205 191 K C 0.546 177.258 176.600 0.185 0.000 1.050 191 K CA 1.026 57.383 56.287 0.117 0.000 0.938 191 K CB 0.263 32.790 32.500 0.046 0.000 0.718 191 K HN 0.217 nan 8.250 nan 0.000 0.442 192 D N 1.397 122.011 120.400 0.357 0.000 2.336 192 D HA 0.044 4.682 4.640 -0.002 0.000 0.249 192 D C 0.783 177.088 176.300 0.008 0.000 1.213 192 D CA -0.089 53.968 54.000 0.094 0.000 0.870 192 D CB 0.946 41.727 40.800 -0.032 0.000 1.076 192 D HN 0.082 nan 8.370 nan 0.000 0.483 193 L N 3.904 125.131 121.223 0.008 0.000 2.265 193 L HA -0.133 4.206 4.340 -0.002 0.000 0.215 193 L C 2.478 179.322 176.870 -0.044 0.000 1.117 193 L CA 0.756 55.593 54.840 -0.005 0.000 0.782 193 L CB -0.025 42.035 42.059 0.002 0.000 0.914 193 L HN 0.347 nan 8.230 nan 0.000 0.441 194 R N -0.338 120.118 120.500 -0.074 0.000 2.080 194 R HA -0.007 4.332 4.340 -0.002 0.000 0.222 194 R C 2.083 178.296 176.300 -0.145 0.000 1.107 194 R CA 0.553 56.602 56.100 -0.085 0.000 0.980 194 R CB -0.162 30.098 30.300 -0.068 0.000 0.879 194 R HN 0.351 nan 8.270 nan 0.000 0.439 195 R N 0.701 121.032 120.500 -0.282 0.000 2.316 195 R HA 0.064 4.402 4.340 -0.002 0.000 0.202 195 R C 1.844 177.926 176.300 -0.364 0.000 1.029 195 R CA 0.722 56.550 56.100 -0.453 0.000 1.018 195 R CB -0.071 29.650 30.300 -0.965 0.000 0.888 195 R HN 0.150 nan 8.270 nan 0.000 0.471 196 A N 1.372 124.080 122.820 -0.186 0.000 2.119 196 A HA -0.035 4.283 4.320 -0.002 0.000 0.217 196 A C 0.756 178.324 177.584 -0.027 0.000 1.153 196 A CA 0.560 52.586 52.037 -0.019 0.000 0.692 196 A CB 0.039 19.052 19.000 0.021 0.000 0.799 196 A HN 0.022 nan 8.150 nan 0.000 0.458 197 R N -0.260 120.206 120.500 -0.056 0.000 2.500 197 R HA 0.510 4.849 4.340 -0.002 0.000 0.275 197 R C 0.209 176.479 176.300 -0.050 0.000 1.051 197 R CA 0.020 56.094 56.100 -0.042 0.000 1.088 197 R CB -0.134 30.143 30.300 -0.038 0.000 1.063 197 R HN 0.181 nan 8.270 nan 0.000 0.511 198 A N 1.809 124.603 122.820 -0.044 0.000 2.550 198 A HA 0.174 4.492 4.320 -0.002 0.000 0.263 198 A C 1.472 179.011 177.584 -0.074 0.000 1.065 198 A CA 0.716 52.717 52.037 -0.060 0.000 0.786 198 A CB -0.288 18.686 19.000 -0.045 0.000 0.985 198 A HN 0.849 nan 8.150 nan 0.000 0.518 199 A N 3.450 126.192 122.820 -0.130 0.000 1.883 199 A HA 0.093 4.411 4.320 -0.002 0.000 0.217 199 A C 2.104 179.626 177.584 -0.103 0.000 1.186 199 A CA 1.993 53.933 52.037 -0.161 0.000 0.624 199 A CB -0.560 18.220 19.000 -0.368 0.000 0.822 199 A HN 1.821 nan 8.150 nan 0.000 0.444 200 A N -1.372 121.353 122.820 -0.159 0.000 2.302 200 A HA 0.253 4.572 4.320 -0.002 0.000 0.219 200 A C 1.355 178.962 177.584 0.039 0.000 1.243 200 A CA 0.551 52.595 52.037 0.012 0.000 0.856 200 A CB -0.110 18.880 19.000 -0.017 0.000 0.893 200 A HN 0.393 nan 8.150 nan 0.000 0.491 201 E N -0.715 119.493 120.200 0.013 0.000 2.485 201 E HA 0.203 4.551 4.350 -0.002 0.000 0.213 201 E C -0.277 176.334 176.600 0.019 0.000 0.923 201 E CA 0.378 56.786 56.400 0.013 0.000 1.054 201 E CB 0.728 30.425 29.700 -0.005 0.000 1.077 201 E HN 0.381 nan 8.360 nan 0.000 0.509 202 S N -0.144 115.571 115.700 0.025 0.000 2.651 202 S HA 0.533 5.002 4.470 -0.002 0.000 0.279 202 S C -0.330 174.291 174.600 0.035 0.000 1.148 202 S CA -0.667 57.547 58.200 0.022 0.000 0.837 202 S CB 1.754 64.959 63.200 0.008 0.000 1.138 202 S HN -0.010 nan 8.310 nan 0.000 0.478 203 I N 2.018 122.604 120.570 0.026 0.000 2.325 203 I HA 0.349 4.517 4.170 -0.002 0.000 0.291 203 I C -0.829 175.298 176.117 0.017 0.000 1.019 203 I CA -0.031 61.286 61.300 0.028 0.000 1.302 203 I CB 0.387 38.399 38.000 0.020 0.000 1.401 203 I HN 0.379 nan 8.210 nan 0.000 0.485 204 I N 8.947 129.529 120.570 0.019 0.000 2.371 204 I HA 0.305 4.474 4.170 -0.002 0.000 0.282 204 I C -2.365 173.749 176.117 -0.005 0.000 1.031 204 I CA -2.003 59.297 61.300 0.000 0.000 1.180 204 I CB 1.129 39.124 38.000 -0.009 0.000 1.336 204 I HN 0.218 nan 8.210 nan 0.000 0.467 205 P HA 0.195 nan 4.420 nan 0.000 0.271 205 P C -0.245 177.042 177.300 -0.022 0.000 1.216 205 P CA 0.124 63.218 63.100 -0.009 0.000 0.776 205 P CB 1.137 32.833 31.700 -0.007 0.000 0.881 206 T N 0.067 114.609 114.554 -0.021 0.000 2.762 206 T HA 0.545 4.894 4.350 -0.002 0.000 0.301 206 T C -0.776 173.909 174.700 -0.024 0.000 1.299 206 T CA -0.476 61.604 62.100 -0.033 0.000 1.005 206 T CB 0.717 69.552 68.868 -0.054 0.000 1.377 206 T HN 0.440 nan 8.240 nan 0.000 0.504 207 T N -0.256 114.283 114.554 -0.025 0.000 2.849 207 T HA 0.648 4.997 4.350 -0.002 0.000 0.284 207 T C -0.084 174.602 174.700 -0.023 0.000 1.004 207 T CA -0.387 61.703 62.100 -0.018 0.000 1.021 207 T CB 1.274 70.134 68.868 -0.012 0.000 1.013 207 T HN 0.727 nan 8.240 nan 0.000 0.527 208 T N -0.406 114.138 114.554 -0.017 0.000 2.993 208 T HA 0.595 4.944 4.350 -0.002 0.000 0.312 208 T C 0.667 175.359 174.700 -0.014 0.000 1.115 208 T CA -0.157 61.932 62.100 -0.018 0.000 1.027 208 T CB 1.116 69.979 68.868 -0.008 0.000 1.116 208 T HN 0.958 nan 8.240 nan 0.000 0.464 209 G N 1.452 110.242 108.800 -0.016 0.000 3.277 209 G HA2 0.451 4.409 3.960 -0.002 0.000 0.243 209 G HA3 0.451 4.409 3.960 -0.002 0.000 0.243 209 G C 1.384 176.273 174.900 -0.019 0.000 1.107 209 G CA 0.531 45.622 45.100 -0.015 0.000 0.771 209 G HN 0.934 nan 8.290 nan 0.000 0.544 210 A N 1.029 123.837 122.820 -0.020 0.000 1.972 210 A HA 0.282 4.600 4.320 -0.002 0.000 0.219 210 A C 2.659 180.216 177.584 -0.044 0.000 1.169 210 A CA 2.045 54.065 52.037 -0.028 0.000 0.635 210 A CB -0.376 18.610 19.000 -0.022 0.000 0.810 210 A HN 0.634 nan 8.150 nan 0.000 0.446 211 A N -0.509 122.288 122.820 -0.038 0.000 1.929 211 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 211 A C 2.144 179.700 177.584 -0.048 0.000 1.176 211 A CA 1.499 53.508 52.037 -0.048 0.000 0.628 211 A CB -0.256 18.724 19.000 -0.033 0.000 0.816 211 A HN 0.360 nan 8.150 nan 0.000 0.444 212 K N -0.177 120.202 120.400 -0.035 0.000 1.991 212 K HA -0.011 4.308 4.320 -0.002 0.000 0.207 212 K C 2.356 178.933 176.600 -0.037 0.000 1.045 212 K CA 1.204 57.472 56.287 -0.032 0.000 0.937 212 K CB -0.805 31.682 32.500 -0.022 0.000 0.720 212 K HN 0.388 nan 8.250 nan 0.000 0.438 213 A N 1.484 124.284 122.820 -0.033 0.000 1.971 213 A HA -0.180 4.139 4.320 -0.002 0.000 0.222 213 A C 2.360 179.917 177.584 -0.045 0.000 1.182 213 A CA 1.972 53.990 52.037 -0.031 0.000 0.649 213 A CB -0.944 18.043 19.000 -0.022 0.000 0.818 213 A HN 0.111 nan 8.150 nan 0.000 0.458 214 V N -0.464 119.413 119.914 -0.063 0.000 2.828 214 V HA -0.251 3.868 4.120 -0.002 0.000 0.260 214 V C 2.780 178.824 176.094 -0.084 0.000 1.101 214 V CA 1.631 63.881 62.300 -0.084 0.000 1.123 214 V CB -1.206 30.547 31.823 -0.117 0.000 0.704 214 V HN 0.653 nan 8.190 nan 0.000 0.493 215 A N -0.343 122.434 122.820 -0.071 0.000 2.066 215 A HA 0.010 4.328 4.320 -0.002 0.000 0.218 215 A C 2.076 179.626 177.584 -0.057 0.000 1.157 215 A CA 0.964 52.959 52.037 -0.070 0.000 0.670 215 A CB -0.323 18.643 19.000 -0.057 0.000 0.804 215 A HN 0.543 nan 8.150 nan 0.000 0.453 216 L N -0.346 120.848 121.223 -0.047 0.000 2.291 216 L HA -0.081 4.258 4.340 -0.002 0.000 0.214 216 L C 2.132 178.977 176.870 -0.042 0.000 1.120 216 L CA 1.213 56.030 54.840 -0.038 0.000 0.799 216 L CB -0.217 41.824 42.059 -0.029 0.000 0.925 216 L HN 0.460 nan 8.230 nan 0.000 0.446 217 V N -4.798 115.085 119.914 -0.052 0.000 3.572 217 V HA 0.226 4.344 4.120 -0.002 0.000 0.260 217 V C 0.818 176.874 176.094 -0.064 0.000 1.324 217 V CA -0.067 62.201 62.300 -0.053 0.000 1.068 217 V CB 0.530 32.320 31.823 -0.055 0.000 0.837 217 V HN 0.173 nan 8.190 nan 0.000 0.450 218 L N 1.381 122.555 121.223 -0.082 0.000 2.529 218 L HA 0.480 4.818 4.340 -0.002 0.000 0.246 218 L C -1.846 174.952 176.870 -0.120 0.000 1.394 218 L CA -1.324 53.450 54.840 -0.109 0.000 0.906 218 L CB 1.943 43.918 42.059 -0.140 0.000 1.170 218 L HN 0.048 nan 8.230 nan 0.000 0.501 219 P HA -0.240 nan 4.420 nan 0.000 0.218 219 P C 0.736 177.978 177.300 -0.096 0.000 1.152 219 P CA 1.346 64.401 63.100 -0.074 0.000 0.857 219 P CB 0.229 31.900 31.700 -0.048 0.000 0.787 220 E N -1.018 119.100 120.200 -0.136 0.000 2.515 220 E HA -0.046 4.303 4.350 -0.002 0.000 0.201 220 E C 1.280 177.733 176.600 -0.245 0.000 1.071 220 E CA 0.568 56.869 56.400 -0.166 0.000 0.880 220 E CB -0.942 28.663 29.700 -0.158 0.000 0.828 220 E HN 0.310 nan 8.360 nan 0.000 0.540 221 L N 0.521 121.605 121.223 -0.232 0.000 2.769 221 L HA 0.144 4.483 4.340 -0.002 0.000 0.240 221 L C 0.812 177.622 176.870 -0.099 0.000 1.163 221 L CA -0.428 54.299 54.840 -0.189 0.000 0.962 221 L CB 0.262 42.198 42.059 -0.205 0.000 1.258 221 L HN -0.000 nan 8.230 nan 0.000 0.513 222 K N 1.474 121.826 120.400 -0.080 0.000 2.436 222 K HA 0.065 4.384 4.320 -0.002 0.000 0.282 222 K C 0.996 177.576 176.600 -0.033 0.000 1.044 222 K CA 1.078 57.335 56.287 -0.050 0.000 1.028 222 K CB 0.560 33.035 32.500 -0.041 0.000 0.919 222 K HN 0.296 nan 8.250 nan 0.000 0.474 223 G N 4.343 113.126 108.800 -0.027 0.000 2.184 223 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.264 223 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.264 223 G C 0.695 175.589 174.900 -0.011 0.000 0.975 223 G CA 0.741 45.832 45.100 -0.016 0.000 0.642 223 G HN 0.719 nan 8.290 nan 0.000 0.536 224 K N -0.942 119.448 120.400 -0.016 0.000 2.353 224 K HA 0.499 4.817 4.320 -0.002 0.000 0.195 224 K C 0.663 177.260 176.600 -0.005 0.000 1.031 224 K CA 0.174 56.459 56.287 -0.003 0.000 1.079 224 K CB 0.487 32.989 32.500 0.004 0.000 0.857 224 K HN 0.387 nan 8.250 nan 0.000 0.535 225 L N 0.153 121.365 121.223 -0.018 0.000 2.350 225 L HA 0.427 4.765 4.340 -0.002 0.000 0.260 225 L C -0.741 176.118 176.870 -0.018 0.000 1.015 225 L CA -0.987 53.841 54.840 -0.019 0.000 0.821 225 L CB 2.032 44.068 42.059 -0.038 0.000 1.370 225 L HN -0.067 nan 8.230 nan 0.000 0.416 226 N N -0.484 118.207 118.700 -0.014 0.000 3.227 226 N HA 0.792 5.530 4.740 -0.002 0.000 0.241 226 N C -1.277 174.229 175.510 -0.007 0.000 1.480 226 N CA 0.177 53.220 53.050 -0.011 0.000 0.886 226 N CB 2.591 41.074 38.487 -0.007 0.000 1.406 226 N HN 0.818 nan 8.380 nan 0.000 0.514 227 G N -0.425 108.372 108.800 -0.005 0.000 2.342 227 G HA2 0.539 4.497 3.960 -0.002 0.000 0.297 227 G HA3 0.539 4.497 3.960 -0.002 0.000 0.297 227 G C -1.447 173.454 174.900 0.002 0.000 1.313 227 G CA -0.211 44.890 45.100 0.001 0.000 0.830 227 G HN 0.703 nan 8.290 nan 0.000 0.506 228 M N -1.374 118.230 119.600 0.007 0.000 2.846 228 M HA 0.952 5.430 4.480 -0.002 0.000 0.282 228 M C -0.593 175.717 176.300 0.016 0.000 1.266 228 M CA -1.031 54.273 55.300 0.006 0.000 0.766 228 M CB 1.862 34.464 32.600 0.003 0.000 1.739 228 M HN 1.680 nan 8.290 nan 0.000 0.442 229 A N 0.894 123.721 122.820 0.011 0.000 2.479 229 A HA 0.937 5.256 4.320 -0.002 0.000 0.296 229 A C -1.322 176.275 177.584 0.021 0.000 1.121 229 A CA -0.871 51.180 52.037 0.024 0.000 0.743 229 A CB 2.216 21.214 19.000 -0.004 0.000 1.323 229 A HN 0.934 nan 8.150 nan 0.000 0.415 230 M N 2.375 122.000 119.600 0.042 0.000 2.073 230 M HA 0.273 4.751 4.480 -0.002 0.000 0.261 230 M C -0.790 175.547 176.300 0.062 0.000 0.928 230 M CA -0.520 54.802 55.300 0.037 0.000 1.006 230 M CB 1.402 34.020 32.600 0.030 0.000 1.893 230 M HN 0.624 nan 8.290 nan 0.000 0.440 231 R N 2.170 122.704 120.500 0.056 0.000 2.401 231 R HA 0.463 4.802 4.340 -0.002 0.000 0.299 231 R C -0.331 176.027 176.300 0.096 0.000 1.064 231 R CA -0.097 56.060 56.100 0.094 0.000 1.000 231 R CB 0.418 30.765 30.300 0.079 0.000 0.973 231 R HN 0.556 nan 8.270 nan 0.000 0.438 232 V N 0.820 120.797 119.914 0.105 0.000 3.113 232 V HA 0.531 4.650 4.120 -0.002 0.000 0.316 232 V C -2.311 173.863 176.094 0.133 0.000 1.125 232 V CA -2.621 59.734 62.300 0.092 0.000 1.026 232 V CB 2.217 34.070 31.823 0.050 0.000 1.080 232 V HN 0.439 nan 8.190 nan 0.000 0.444 233 P HA 0.167 nan 4.420 nan 0.000 0.249 233 P C -0.089 177.236 177.300 0.041 0.000 1.686 233 P CA 0.450 63.690 63.100 0.232 0.000 0.873 233 P CB -0.878 30.933 31.700 0.186 0.000 1.828 234 T N -3.657 110.760 114.554 -0.227 0.000 2.856 234 T HA 0.402 4.751 4.350 -0.002 0.000 0.283 234 T C -2.042 172.190 174.700 -0.780 0.000 1.008 234 T CA -2.506 59.398 62.100 -0.326 0.000 0.997 234 T CB 2.241 70.994 68.868 -0.193 0.000 0.992 234 T HN -0.150 nan 8.240 nan 0.000 0.454 235 P HA 0.074 nan 4.420 nan 0.000 0.229 235 P C 0.000 177.078 177.300 -0.370 0.000 1.160 235 P CA 0.602 63.334 63.100 -0.613 0.000 0.777 235 P CB 0.113 31.682 31.700 -0.219 0.000 0.814 236 N N -1.707 116.813 118.700 -0.299 0.000 3.043 236 N HA 0.320 5.058 4.740 -0.002 0.000 0.243 236 N C -1.951 173.431 175.510 -0.214 0.000 1.347 236 N CA -0.350 52.570 53.050 -0.218 0.000 0.896 236 N CB 1.126 39.517 38.487 -0.161 0.000 1.501 236 N HN -0.275 nan 8.380 nan 0.000 0.504 237 V N 0.248 120.021 119.914 -0.236 0.000 3.288 237 V HA -0.050 4.068 4.120 -0.002 0.000 0.473 237 V C -0.823 175.067 176.094 -0.339 0.000 0.682 237 V CA 0.253 62.419 62.300 -0.225 0.000 2.015 237 V CB -1.364 30.413 31.823 -0.076 0.000 2.472 237 V HN 0.833 nan 8.190 nan 0.000 0.499 238 S N 2.515 117.868 115.700 -0.578 0.000 2.667 238 S HA 0.935 5.404 4.470 -0.002 0.000 0.292 238 S C -0.573 173.823 174.600 -0.339 0.000 1.126 238 S CA -0.361 57.463 58.200 -0.627 0.000 0.881 238 S CB 2.597 65.091 63.200 -1.178 0.000 1.132 238 S HN 1.688 nan 8.310 nan 0.000 0.492 239 V N 1.233 121.096 119.914 -0.085 0.000 2.888 239 V HA 0.696 4.815 4.120 -0.002 0.000 0.309 239 V C -1.543 174.606 176.094 0.093 0.000 1.114 239 V CA -0.470 61.802 62.300 -0.047 0.000 0.940 239 V CB 1.952 33.455 31.823 -0.533 0.000 1.021 239 V HN 0.710 nan 8.190 nan 0.000 0.426 240 V N 4.778 124.746 119.914 0.090 0.000 2.435 240 V HA 0.535 4.653 4.120 -0.002 0.000 0.290 240 V C -0.765 175.321 176.094 -0.013 0.000 1.030 240 V CA -0.373 61.982 62.300 0.091 0.000 0.881 240 V CB 1.875 33.783 31.823 0.141 0.000 0.983 240 V HN 0.987 nan 8.190 nan 0.000 0.445 241 D N 4.155 124.558 120.400 0.005 0.000 2.454 241 D HA 0.402 5.040 4.640 -0.002 0.000 0.247 241 D C -0.938 175.388 176.300 0.043 0.000 1.129 241 D CA -0.305 53.678 54.000 -0.027 0.000 0.877 241 D CB 1.337 42.102 40.800 -0.057 0.000 1.082 241 D HN 0.377 nan 8.370 nan 0.000 0.537 242 L N 4.276 125.561 121.223 0.103 0.000 2.282 242 L HA 0.608 4.946 4.340 -0.002 0.000 0.288 242 L C -1.377 175.547 176.870 0.089 0.000 1.033 242 L CA -0.533 54.396 54.840 0.149 0.000 0.807 242 L CB 1.573 43.839 42.059 0.345 0.000 1.209 242 L HN 0.213 nan 8.230 nan 0.000 0.423 243 V N 5.724 125.674 119.914 0.060 0.000 2.350 243 V HA 0.848 4.967 4.120 -0.002 0.000 0.285 243 V C 0.036 176.157 176.094 0.045 0.000 1.014 243 V CA -0.106 62.216 62.300 0.037 0.000 0.831 243 V CB 0.939 32.773 31.823 0.017 0.000 1.000 243 V HN 0.972 nan 8.190 nan 0.000 0.433 244 A N 4.292 127.143 122.820 0.051 0.000 2.413 244 A HA 0.869 5.187 4.320 -0.002 0.000 0.307 244 A C -0.647 176.961 177.584 0.039 0.000 1.087 244 A CA -0.697 51.373 52.037 0.055 0.000 0.750 244 A CB 1.587 20.639 19.000 0.087 0.000 1.296 244 A HN 0.604 nan 8.150 nan 0.000 0.423 245 E N 1.488 121.711 120.200 0.038 0.000 2.134 245 E HA 0.427 4.776 4.350 -0.002 0.000 0.278 245 E C -0.847 175.778 176.600 0.042 0.000 0.959 245 E CA -0.420 55.996 56.400 0.028 0.000 0.783 245 E CB 1.421 31.135 29.700 0.022 0.000 1.095 245 E HN 0.420 nan 8.360 nan 0.000 0.399 246 L N 1.895 123.140 121.223 0.036 0.000 2.376 246 L HA 0.315 4.654 4.340 -0.002 0.000 0.267 246 L C 1.612 178.506 176.870 0.040 0.000 1.035 246 L CA -0.216 54.657 54.840 0.056 0.000 0.800 246 L CB 0.251 42.358 42.059 0.079 0.000 1.290 246 L HN 0.575 nan 8.230 nan 0.000 0.462 247 E N -0.245 119.981 120.200 0.044 0.000 2.086 247 E HA 0.008 4.357 4.350 -0.002 0.000 0.190 247 E C -0.042 176.578 176.600 0.032 0.000 0.975 247 E CA 0.633 57.050 56.400 0.028 0.000 0.813 247 E CB 0.371 30.078 29.700 0.012 0.000 0.768 247 E HN 0.419 nan 8.360 nan 0.000 0.457 248 K N 1.104 121.540 120.400 0.059 0.000 2.102 248 K HA 0.210 4.529 4.320 -0.002 0.000 0.244 248 K C -0.111 176.502 176.600 0.021 0.000 1.021 248 K CA -0.209 56.115 56.287 0.061 0.000 0.913 248 K CB 0.927 33.507 32.500 0.134 0.000 1.062 248 K HN -0.061 nan 8.250 nan 0.000 0.485 249 E N 1.416 121.620 120.200 0.006 0.000 2.175 249 E HA 0.277 4.625 4.350 -0.002 0.000 0.278 249 E C -0.907 175.654 176.600 -0.064 0.000 0.969 249 E CA -0.683 55.699 56.400 -0.030 0.000 0.796 249 E CB 1.223 30.912 29.700 -0.017 0.000 1.104 249 E HN 0.404 nan 8.360 nan 0.000 0.395 250 V N 0.334 120.170 119.914 -0.130 0.000 3.105 250 V HA 0.731 4.850 4.120 -0.002 0.000 0.311 250 V C -0.257 175.747 176.094 -0.149 0.000 1.287 250 V CA -0.761 61.422 62.300 -0.195 0.000 1.066 250 V CB 1.492 33.034 31.823 -0.467 0.000 1.105 250 V HN 0.782 nan 8.190 nan 0.000 0.462 251 T N -3.398 111.065 114.554 -0.150 0.000 2.896 251 T HA 0.585 4.933 4.350 -0.002 0.000 0.297 251 T C 0.670 175.307 174.700 -0.105 0.000 1.108 251 T CA -0.007 62.034 62.100 -0.099 0.000 1.004 251 T CB 1.525 70.359 68.868 -0.056 0.000 1.159 251 T HN 0.665 nan 8.240 nan 0.000 0.499 252 V N 1.473 121.345 119.914 -0.070 0.000 2.278 252 V HA -0.229 3.890 4.120 -0.002 0.000 0.251 252 V C 2.619 178.699 176.094 -0.024 0.000 1.062 252 V CA 2.543 64.814 62.300 -0.049 0.000 1.038 252 V CB -1.093 30.714 31.823 -0.026 0.000 0.646 252 V HN 0.973 nan 8.190 nan 0.000 0.447 253 E N -0.052 120.140 120.200 -0.014 0.000 2.118 253 E HA -0.227 4.121 4.350 -0.002 0.000 0.195 253 E C 2.155 178.763 176.600 0.014 0.000 0.992 253 E CA 1.563 57.969 56.400 0.010 0.000 0.804 253 E CB -0.255 29.449 29.700 0.008 0.000 0.741 253 E HN 0.702 nan 8.360 nan 0.000 0.458 254 E N 0.005 120.198 120.200 -0.012 0.000 2.112 254 E HA -0.085 4.263 4.350 -0.002 0.000 0.190 254 E C 2.062 178.703 176.600 0.068 0.000 0.979 254 E CA 0.784 57.200 56.400 0.026 0.000 0.814 254 E CB 0.106 29.807 29.700 0.002 0.000 0.762 254 E HN 0.043 nan 8.360 nan 0.000 0.460 255 V N 1.790 121.666 119.914 -0.064 0.000 2.295 255 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 255 V C 1.813 177.982 176.094 0.125 0.000 1.049 255 V CA 1.879 64.170 62.300 -0.015 0.000 1.024 255 V CB -0.552 31.190 31.823 -0.136 0.000 0.648 255 V HN 0.309 nan 8.190 nan 0.000 0.447 256 N N -0.021 118.735 118.700 0.095 0.000 2.188 256 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 256 N C 1.918 177.439 175.510 0.019 0.000 1.018 256 N CA 1.068 54.216 53.050 0.163 0.000 0.858 256 N CB -0.176 38.453 38.487 0.236 0.000 0.989 256 N HN 0.489 nan 8.380 nan 0.000 0.426 257 A N 1.303 124.131 122.820 0.014 0.000 1.933 257 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 257 A C 2.325 179.881 177.584 -0.047 0.000 1.175 257 A CA 1.567 53.575 52.037 -0.050 0.000 0.628 257 A CB -0.613 18.389 19.000 0.003 0.000 0.814 257 A HN 0.341 nan 8.150 nan 0.000 0.444 258 A N -0.149 122.711 122.820 0.068 0.000 1.877 258 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 258 A C 2.163 179.757 177.584 0.017 0.000 1.186 258 A CA 1.514 53.595 52.037 0.074 0.000 0.620 258 A CB -0.618 18.519 19.000 0.229 0.000 0.822 258 A HN 0.462 nan 8.150 nan 0.000 0.443 259 L N -0.722 120.527 121.223 0.045 0.000 2.056 259 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 259 L C 2.609 179.425 176.870 -0.089 0.000 1.078 259 L CA 1.853 56.722 54.840 0.048 0.000 0.749 259 L CB -0.380 41.773 42.059 0.156 0.000 0.901 259 L HN 0.435 nan 8.230 nan 0.000 0.433 260 K N 0.326 120.490 120.400 -0.394 0.000 2.097 260 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 260 K C 2.129 178.579 176.600 -0.249 0.000 1.049 260 K CA 1.223 57.132 56.287 -0.630 0.000 0.933 260 K CB -0.043 31.814 32.500 -1.072 0.000 0.717 260 K HN 0.279 nan 8.250 nan 0.000 0.442 261 A N 1.041 123.763 122.820 -0.163 0.000 1.873 261 A HA -0.081 4.238 4.320 -0.002 0.000 0.215 261 A C 2.333 179.888 177.584 -0.050 0.000 1.186 261 A CA 1.769 53.754 52.037 -0.087 0.000 0.616 261 A CB -0.849 18.113 19.000 -0.064 0.000 0.823 261 A HN 0.453 nan 8.150 nan 0.000 0.442 262 A N -0.012 122.788 122.820 -0.033 0.000 1.877 262 A HA 0.130 4.448 4.320 -0.002 0.000 0.216 262 A C 2.501 180.090 177.584 0.008 0.000 1.186 262 A CA 2.195 54.229 52.037 -0.006 0.000 0.620 262 A CB -1.146 17.863 19.000 0.015 0.000 0.822 262 A HN 1.189 nan 8.150 nan 0.000 0.443 263 A N -0.449 122.381 122.820 0.017 0.000 2.032 263 A HA -0.200 4.118 4.320 -0.002 0.000 0.221 263 A C 1.831 179.432 177.584 0.027 0.000 1.165 263 A CA 1.836 53.899 52.037 0.044 0.000 0.645 263 A CB -0.420 18.629 19.000 0.082 0.000 0.807 263 A HN 0.701 nan 8.150 nan 0.000 0.453 264 E N -1.360 118.841 120.200 0.001 0.000 2.389 264 E HA 0.157 4.506 4.350 -0.002 0.000 0.199 264 E C 1.645 178.245 176.600 -0.000 0.000 0.978 264 E CA 0.209 56.610 56.400 0.002 0.000 0.912 264 E CB 0.188 29.881 29.700 -0.012 0.000 0.907 264 E HN 0.537 nan 8.360 nan 0.000 0.494 265 G N 2.106 110.903 108.800 -0.004 0.000 3.348 265 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.180 265 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.180 265 G C 1.106 176.006 174.900 0.001 0.000 1.915 265 G CA 0.233 45.331 45.100 -0.004 0.000 0.937 265 G HN 0.192 nan 8.290 nan 0.000 0.564 266 E N 0.210 120.409 120.200 -0.001 0.000 2.171 266 E HA -0.129 4.220 4.350 -0.002 0.000 0.197 266 E C 1.780 178.382 176.600 0.003 0.000 0.997 266 E CA 1.016 57.416 56.400 -0.000 0.000 0.810 266 E CB -0.304 29.393 29.700 -0.005 0.000 0.738 266 E HN 0.357 nan 8.360 nan 0.000 0.467 267 L N 0.809 122.039 121.223 0.011 0.000 2.872 267 L HA 0.251 4.590 4.340 -0.002 0.000 0.245 267 L C 0.350 177.236 176.870 0.027 0.000 1.211 267 L CA -0.651 54.200 54.840 0.018 0.000 1.013 267 L CB 0.208 42.286 42.059 0.031 0.000 1.326 267 L HN -0.116 nan 8.230 nan 0.000 0.525 268 K N 1.223 121.636 120.400 0.022 0.000 2.430 268 K HA 0.257 4.575 4.320 -0.002 0.000 0.280 268 K C 1.131 177.746 176.600 0.026 0.000 1.063 268 K CA 1.234 57.537 56.287 0.026 0.000 1.071 268 K CB 0.148 32.660 32.500 0.020 0.000 0.899 268 K HN 0.288 nan 8.250 nan 0.000 0.473 269 G N 3.189 112.009 108.800 0.033 0.000 2.284 269 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.216 269 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.216 269 G C 0.553 175.473 174.900 0.032 0.000 1.009 269 G CA 0.196 45.313 45.100 0.028 0.000 0.625 269 G HN 0.498 nan 8.290 nan 0.000 0.501 270 I N -0.028 120.564 120.570 0.037 0.000 2.900 270 I HA 0.506 4.675 4.170 -0.002 0.000 0.251 270 I C 0.863 177.022 176.117 0.070 0.000 1.102 270 I CA 0.304 61.630 61.300 0.042 0.000 1.457 270 I CB 0.046 38.059 38.000 0.022 0.000 1.285 270 I HN 0.261 nan 8.210 nan 0.000 0.459 271 L N 0.812 122.081 121.223 0.076 0.000 2.309 271 L HA 0.780 5.118 4.340 -0.002 0.000 0.282 271 L C -0.349 176.588 176.870 0.112 0.000 1.036 271 L CA -0.344 54.560 54.840 0.107 0.000 0.806 271 L CB 0.863 42.990 42.059 0.115 0.000 1.220 271 L HN 0.165 nan 8.230 nan 0.000 0.429 272 A N 4.126 127.030 122.820 0.140 0.000 2.430 272 A HA 0.675 4.993 4.320 -0.002 0.000 0.300 272 A C -2.022 175.699 177.584 0.228 0.000 1.124 272 A CA -0.477 51.656 52.037 0.161 0.000 0.766 272 A CB 1.125 20.214 19.000 0.149 0.000 1.328 272 A HN 0.721 nan 8.150 nan 0.000 0.424 273 Y N 0.861 121.206 120.300 0.074 0.000 2.329 273 Y HA 0.591 5.139 4.550 -0.003 0.000 0.328 273 Y C -0.173 175.778 175.900 0.085 0.000 0.992 273 Y CA -0.260 57.881 58.100 0.068 0.000 1.151 273 Y CB 1.755 40.244 38.460 0.047 0.000 1.150 273 Y HN 0.676 nan 8.280 nan 0.000 0.450 274 S N 4.270 119.842 115.700 -0.213 0.000 2.454 274 S HA 0.282 4.750 4.470 -0.002 0.000 0.306 274 S C 0.107 174.503 174.600 -0.340 0.000 1.100 274 S CA -0.540 57.571 58.200 -0.147 0.000 1.087 274 S CB 1.377 64.623 63.200 0.077 0.000 1.019 274 S HN 0.908 nan 8.310 nan 0.000 0.480 275 E N 2.411 122.478 120.200 -0.221 0.000 2.476 275 E HA 0.178 4.527 4.350 -0.002 0.000 0.196 275 E C -0.246 176.319 176.600 -0.058 0.000 1.029 275 E CA 0.007 56.306 56.400 -0.169 0.000 0.896 275 E CB 0.318 29.983 29.700 -0.059 0.000 1.012 275 E HN 0.578 nan 8.360 nan 0.000 0.475 276 E N 1.271 121.452 120.200 -0.032 0.000 2.277 276 E HA 0.160 4.508 4.350 -0.002 0.000 0.274 276 E C -2.215 174.399 176.600 0.023 0.000 1.022 276 E CA -2.190 54.204 56.400 -0.010 0.000 0.853 276 E CB 1.193 30.876 29.700 -0.028 0.000 1.086 276 E HN 0.066 nan 8.360 nan 0.000 0.397 277 P HA 0.228 nan 4.420 nan 0.000 0.225 277 P C -0.296 177.030 177.300 0.043 0.000 1.830 277 P CA 0.001 63.133 63.100 0.052 0.000 1.051 277 P CB -0.036 31.683 31.700 0.032 0.000 1.929 278 L N 1.593 122.847 121.223 0.051 0.000 2.431 278 L HA 0.562 4.901 4.340 -0.002 0.000 0.260 278 L C 1.284 178.141 176.870 -0.022 0.000 1.098 278 L CA -1.142 53.667 54.840 -0.052 0.000 0.800 278 L CB 1.028 42.967 42.059 -0.199 0.000 1.210 278 L HN 0.036 nan 8.230 nan 0.000 0.465 279 V N -2.649 117.168 119.914 -0.162 0.000 3.302 279 V HA 0.409 4.528 4.120 -0.002 0.000 0.304 279 V C 1.011 176.804 176.094 -0.502 0.000 1.209 279 V CA 0.067 62.279 62.300 -0.146 0.000 1.032 279 V CB 1.250 33.055 31.823 -0.030 0.000 1.219 279 V HN 0.905 nan 8.190 nan 0.000 0.469 280 S N -0.159 115.355 115.700 -0.311 0.000 2.383 280 S HA -0.164 4.305 4.470 -0.002 0.000 0.227 280 S C 1.861 176.348 174.600 -0.189 0.000 1.026 280 S CA 1.389 59.417 58.200 -0.287 0.000 0.981 280 S CB -0.713 62.539 63.200 0.087 0.000 0.818 280 S HN 0.798 nan 8.310 nan 0.000 0.472 281 R N 2.002 122.410 120.500 -0.153 0.000 2.241 281 R HA 0.019 4.357 4.340 -0.002 0.000 0.224 281 R C 1.093 177.277 176.300 -0.194 0.000 1.101 281 R CA 1.404 57.417 56.100 -0.145 0.000 0.995 281 R CB -0.940 29.291 30.300 -0.114 0.000 0.870 281 R HN 0.500 nan 8.270 nan 0.000 0.463 282 D N -1.410 118.817 120.400 -0.288 0.000 2.347 282 D HA -0.110 4.529 4.640 -0.002 0.000 0.215 282 D C 0.459 176.410 176.300 -0.581 0.000 0.976 282 D CA 0.854 54.600 54.000 -0.424 0.000 0.884 282 D CB 0.113 40.585 40.800 -0.548 0.000 0.915 282 D HN 0.337 nan 8.370 nan 0.000 0.526 283 Y N 0.092 120.197 120.300 -0.325 0.000 2.458 283 Y HA 0.122 4.670 4.550 -0.004 0.000 0.256 283 Y C 0.613 176.432 175.900 -0.135 0.000 1.159 283 Y CA -0.597 57.355 58.100 -0.246 0.000 1.261 283 Y CB 0.005 38.274 38.460 -0.318 0.000 1.119 283 Y HN -0.226 nan 8.280 nan 0.000 0.524 284 N N 1.076 119.747 118.700 -0.048 0.000 2.400 284 N HA 0.311 5.049 4.740 -0.002 0.000 0.267 284 N C 0.783 176.292 175.510 -0.002 0.000 1.208 284 N CA 1.268 54.293 53.050 -0.042 0.000 0.951 284 N CB 0.049 38.463 38.487 -0.121 0.000 1.227 284 N HN 0.484 nan 8.380 nan 0.000 0.488 285 G N 1.325 110.179 108.800 0.090 0.000 2.227 285 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.168 285 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.168 285 G C 0.037 174.960 174.900 0.037 0.000 1.006 285 G CA -0.071 45.088 45.100 0.098 0.000 0.684 285 G HN 0.688 nan 8.290 nan 0.000 0.489 286 S N 0.988 116.723 115.700 0.058 0.000 2.510 286 S HA 0.464 4.933 4.470 -0.002 0.000 0.279 286 S C 1.860 176.463 174.600 0.005 0.000 1.284 286 S CA 1.153 59.387 58.200 0.056 0.000 1.059 286 S CB 0.905 64.213 63.200 0.181 0.000 0.901 286 S HN 1.034 nan 8.310 nan 0.000 0.491 287 T N 1.994 116.487 114.554 -0.101 0.000 3.067 287 T HA 0.102 4.450 4.350 -0.002 0.000 0.257 287 T C 0.921 175.565 174.700 -0.093 0.000 1.105 287 T CA 0.498 62.439 62.100 -0.265 0.000 1.104 287 T CB -0.600 67.868 68.868 -0.667 0.000 0.925 287 T HN 0.583 nan 8.240 nan 0.000 0.498 288 V N 0.244 120.160 119.914 0.003 0.000 3.133 288 V HA 0.487 4.606 4.120 -0.002 0.000 0.305 288 V C 1.230 177.387 176.094 0.105 0.000 1.084 288 V CA -0.214 62.118 62.300 0.054 0.000 1.089 288 V CB 1.068 32.936 31.823 0.076 0.000 1.073 288 V HN 0.238 nan 8.190 nan 0.000 0.477 289 S N 0.896 116.658 115.700 0.103 0.000 2.425 289 S HA 0.119 4.588 4.470 -0.002 0.000 0.225 289 S C 0.882 175.565 174.600 0.139 0.000 1.024 289 S CA 0.973 59.249 58.200 0.126 0.000 0.951 289 S CB 0.001 63.248 63.200 0.079 0.000 0.796 289 S HN 0.940 nan 8.310 nan 0.000 0.498 290 S N 0.791 116.572 115.700 0.135 0.000 2.614 290 S HA 0.494 4.963 4.470 -0.002 0.000 0.275 290 S C -1.291 173.396 174.600 0.144 0.000 1.161 290 S CA -0.549 57.741 58.200 0.150 0.000 0.969 290 S CB 1.552 64.859 63.200 0.178 0.000 1.059 290 S HN 0.114 nan 8.310 nan 0.000 0.482 291 T N 5.332 119.964 114.554 0.129 0.000 2.833 291 T HA 0.392 4.741 4.350 -0.002 0.000 0.297 291 T C -0.143 174.593 174.700 0.061 0.000 1.015 291 T CA -0.536 61.639 62.100 0.125 0.000 0.963 291 T CB 0.329 69.297 68.868 0.167 0.000 0.955 291 T HN 0.504 nan 8.240 nan 0.000 0.449 292 I N 3.047 123.631 120.570 0.024 0.000 2.587 292 I HA 0.046 4.215 4.170 -0.002 0.000 0.284 292 I C 0.883 176.936 176.117 -0.108 0.000 1.134 292 I CA -0.359 60.886 61.300 -0.092 0.000 1.410 292 I CB -0.228 37.776 38.000 0.007 0.000 1.392 292 I HN 0.706 nan 8.210 nan 0.000 0.545 293 D N 5.669 125.990 120.400 -0.131 0.000 2.551 293 D HA 0.329 4.968 4.640 -0.002 0.000 0.223 293 D C 1.375 177.586 176.300 -0.149 0.000 1.144 293 D CA 0.023 53.995 54.000 -0.046 0.000 1.025 293 D CB 0.665 41.430 40.800 -0.059 0.000 1.085 293 D HN 0.644 nan 8.370 nan 0.000 0.506 294 A N 3.322 125.972 122.820 -0.283 0.000 1.971 294 A HA -0.221 4.098 4.320 -0.002 0.000 0.222 294 A C 2.029 179.541 177.584 -0.119 0.000 1.182 294 A CA 1.131 53.001 52.037 -0.279 0.000 0.649 294 A CB -0.548 18.076 19.000 -0.626 0.000 0.818 294 A HN 0.684 nan 8.150 nan 0.000 0.458 295 L N -0.545 120.623 121.223 -0.091 0.000 2.362 295 L HA -0.088 4.250 4.340 -0.002 0.000 0.219 295 L C 2.053 178.900 176.870 -0.038 0.000 1.134 295 L CA 1.128 55.943 54.840 -0.041 0.000 0.807 295 L CB -0.226 41.825 42.059 -0.013 0.000 0.927 295 L HN 0.302 nan 8.230 nan 0.000 0.447 296 S N -1.675 113.987 115.700 -0.062 0.000 2.535 296 S HA 0.032 4.501 4.470 -0.002 0.000 0.214 296 S C 0.843 175.397 174.600 -0.078 0.000 0.980 296 S CA -0.119 58.037 58.200 -0.074 0.000 0.907 296 S CB 0.072 63.204 63.200 -0.114 0.000 0.790 296 S HN 0.345 nan 8.310 nan 0.000 0.510 297 T N 3.014 117.524 114.554 -0.072 0.000 2.928 297 T HA 0.299 4.647 4.350 -0.002 0.000 0.305 297 T C -0.226 174.445 174.700 -0.048 0.000 1.035 297 T CA 0.685 62.747 62.100 -0.063 0.000 1.145 297 T CB 0.293 69.138 68.868 -0.039 0.000 0.963 297 T HN 0.188 nan 8.240 nan 0.000 0.545 298 M N 2.469 122.038 119.600 -0.051 0.000 2.501 298 M HA 0.574 5.052 4.480 -0.002 0.000 0.293 298 M C -1.352 174.918 176.300 -0.050 0.000 1.192 298 M CA -0.881 54.393 55.300 -0.044 0.000 0.886 298 M CB 2.692 35.268 32.600 -0.040 0.000 1.710 298 M HN 0.327 nan 8.290 nan 0.000 0.457 299 V N 2.911 122.796 119.914 -0.049 0.000 2.876 299 V HA 0.645 4.764 4.120 -0.002 0.000 0.312 299 V C -1.191 174.879 176.094 -0.041 0.000 1.085 299 V CA -0.723 61.544 62.300 -0.056 0.000 0.945 299 V CB 2.486 34.264 31.823 -0.076 0.000 1.017 299 V HN 0.787 nan 8.190 nan 0.000 0.428 300 I N 1.601 122.148 120.570 -0.038 0.000 2.686 300 I HA 0.482 4.651 4.170 -0.002 0.000 0.295 300 I C 0.173 176.273 176.117 -0.028 0.000 1.114 300 I CA -0.185 61.099 61.300 -0.028 0.000 1.038 300 I CB 1.990 39.977 38.000 -0.022 0.000 1.238 300 I HN 0.756 nan 8.210 nan 0.000 0.420 301 D N 4.681 125.067 120.400 -0.023 0.000 3.044 301 D HA -0.231 4.407 4.640 -0.002 0.000 0.223 301 D C 1.133 177.417 176.300 -0.027 0.000 1.191 301 D CA 1.856 55.843 54.000 -0.021 0.000 0.881 301 D CB -0.820 39.971 40.800 -0.016 0.000 1.115 301 D HN 1.165 nan 8.370 nan 0.000 0.408 302 G N -0.518 108.260 108.800 -0.037 0.000 2.189 302 G HA2 -0.404 3.554 3.960 -0.002 0.000 0.267 302 G HA3 -0.404 3.554 3.960 -0.002 0.000 0.267 302 G C 0.906 175.773 174.900 -0.055 0.000 0.975 302 G CA 1.035 46.105 45.100 -0.049 0.000 0.644 302 G HN 0.514 nan 8.290 nan 0.000 0.537 303 K N -1.218 119.157 120.400 -0.042 0.000 2.517 303 K HA 0.382 4.700 4.320 -0.002 0.000 0.210 303 K C 0.493 177.077 176.600 -0.027 0.000 1.166 303 K CA -0.069 56.198 56.287 -0.033 0.000 1.030 303 K CB 0.986 33.477 32.500 -0.015 0.000 0.974 303 K HN 0.457 nan 8.250 nan 0.000 0.585 304 M N 2.206 121.787 119.600 -0.031 0.000 2.053 304 M HA 0.262 4.741 4.480 -0.002 0.000 0.297 304 M C -1.658 174.624 176.300 -0.030 0.000 0.921 304 M CA -0.616 54.672 55.300 -0.020 0.000 0.918 304 M CB 1.737 34.330 32.600 -0.012 0.000 1.499 304 M HN -0.173 nan 8.290 nan 0.000 0.422 305 V N 4.924 124.823 119.914 -0.025 0.000 2.713 305 V HA 0.592 4.710 4.120 -0.002 0.000 0.307 305 V C -0.884 175.204 176.094 -0.009 0.000 1.052 305 V CA -0.451 61.829 62.300 -0.032 0.000 0.967 305 V CB 2.123 33.920 31.823 -0.044 0.000 1.019 305 V HN 0.880 nan 8.190 nan 0.000 0.459 306 K N 4.444 124.829 120.400 -0.025 0.000 2.502 306 K HA 0.674 4.992 4.320 -0.002 0.000 0.254 306 K C -1.966 174.599 176.600 -0.060 0.000 0.947 306 K CA -0.488 55.783 56.287 -0.028 0.000 0.834 306 K CB 1.823 34.301 32.500 -0.036 0.000 1.112 306 K HN 0.493 nan 8.250 nan 0.000 0.427 307 V N 3.871 123.741 119.914 -0.073 0.000 2.628 307 V HA 0.495 4.613 4.120 -0.002 0.000 0.306 307 V C -0.695 175.240 176.094 -0.265 0.000 1.045 307 V CA -0.910 61.271 62.300 -0.199 0.000 0.905 307 V CB 1.904 33.553 31.823 -0.289 0.000 0.997 307 V HN 0.525 nan 8.190 nan 0.000 0.436 308 V N 2.944 122.657 119.914 -0.336 0.000 2.483 308 V HA 0.607 4.725 4.120 -0.002 0.000 0.297 308 V C -0.201 175.610 176.094 -0.471 0.000 1.027 308 V CA -0.183 61.897 62.300 -0.367 0.000 0.855 308 V CB 1.988 33.605 31.823 -0.344 0.000 0.995 308 V HN 0.891 nan 8.190 nan 0.000 0.424 309 S N 3.999 119.436 115.700 -0.438 0.000 2.513 309 S HA 0.747 5.216 4.470 -0.002 0.000 0.299 309 S C -1.464 172.981 174.600 -0.258 0.000 1.087 309 S CA -0.498 57.502 58.200 -0.332 0.000 1.012 309 S CB 1.016 64.095 63.200 -0.202 0.000 1.044 309 S HN 0.539 nan 8.310 nan 0.000 0.485 310 W N 3.376 124.578 121.300 -0.164 0.000 2.516 310 W HA 0.650 5.307 4.660 -0.005 0.000 0.343 310 W C -0.828 175.722 176.519 0.052 0.000 1.094 310 W CA -0.522 56.698 57.345 -0.209 0.000 1.250 310 W CB 1.080 30.018 29.460 -0.870 0.000 1.308 310 W HN 0.662 nan 8.180 nan 0.000 0.588 311 Y N -0.331 120.046 120.300 0.127 0.000 2.436 311 Y HA 0.275 4.823 4.550 -0.004 0.000 0.327 311 Y C -1.201 174.753 175.900 0.090 0.000 1.138 311 Y CA -2.239 55.921 58.100 0.100 0.000 1.042 311 Y CB 0.578 39.094 38.460 0.094 0.000 1.302 311 Y HN 0.347 nan 8.280 nan 0.000 0.439 312 D N 4.171 124.654 120.400 0.138 0.000 2.374 312 D HA 0.057 4.696 4.640 -0.002 0.000 0.240 312 D C 0.747 177.098 176.300 0.084 0.000 1.229 312 D CA 0.091 54.122 54.000 0.051 0.000 0.895 312 D CB 0.545 41.424 40.800 0.131 0.000 1.046 312 D HN 0.801 nan 8.370 nan 0.000 0.498 313 N N 3.610 122.259 118.700 -0.086 0.000 2.258 313 N HA -0.225 4.513 4.740 -0.002 0.000 0.187 313 N C 0.752 176.358 175.510 0.160 0.000 1.012 313 N CA 1.185 54.264 53.050 0.049 0.000 0.870 313 N CB 0.041 38.460 38.487 -0.113 0.000 0.977 313 N HN 0.595 nan 8.380 nan 0.000 0.434 314 E N 0.062 120.354 120.200 0.152 0.000 2.099 314 E HA 0.029 4.378 4.350 -0.002 0.000 0.191 314 E C 1.704 178.404 176.600 0.166 0.000 0.962 314 E CA 0.980 57.487 56.400 0.178 0.000 0.826 314 E CB -0.033 29.787 29.700 0.201 0.000 0.788 314 E HN 0.309 nan 8.360 nan 0.000 0.461 315 T N 0.688 115.335 114.554 0.155 0.000 2.698 315 T HA -0.092 4.257 4.350 -0.002 0.000 0.260 315 T C 1.984 176.795 174.700 0.186 0.000 1.044 315 T CA 1.265 63.442 62.100 0.127 0.000 1.149 315 T CB -0.689 68.252 68.868 0.122 0.000 0.864 315 T HN 0.320 nan 8.240 nan 0.000 0.419 316 G N 0.010 108.918 108.800 0.181 0.000 2.446 316 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 316 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 316 G C 1.423 176.450 174.900 0.211 0.000 1.168 316 G CA 0.868 46.075 45.100 0.178 0.000 0.771 316 G HN 0.495 nan 8.290 nan 0.000 0.551 317 Y N 1.985 122.370 120.300 0.143 0.000 2.114 317 Y HA -0.144 4.404 4.550 -0.003 0.000 0.284 317 Y C 3.230 179.185 175.900 0.092 0.000 1.143 317 Y CA 1.895 60.065 58.100 0.117 0.000 1.135 317 Y CB -0.400 38.136 38.460 0.127 0.000 0.980 317 Y HN 0.233 nan 8.280 nan 0.000 0.499 318 S N -0.475 115.328 115.700 0.172 0.000 2.380 318 S HA -0.293 4.176 4.470 -0.002 0.000 0.229 318 S C 1.878 176.447 174.600 -0.051 0.000 1.043 318 S CA 1.657 59.885 58.200 0.046 0.000 1.038 318 S CB -0.671 62.570 63.200 0.068 0.000 0.872 318 S HN 0.612 nan 8.310 nan 0.000 0.456 319 H N 0.594 119.632 119.070 -0.054 0.000 2.387 319 H HA 0.049 4.604 4.556 -0.002 0.000 0.299 319 H C 2.293 177.561 175.328 -0.101 0.000 1.090 319 H CA 1.082 57.093 56.048 -0.062 0.000 1.332 319 H CB 0.088 29.834 29.762 -0.027 0.000 1.386 319 H HN 0.153 nan 8.280 nan 0.000 0.516 320 R N 0.512 120.986 120.500 -0.044 0.000 2.148 320 R HA -0.064 4.274 4.340 -0.002 0.000 0.227 320 R C 2.392 178.557 176.300 -0.224 0.000 1.103 320 R CA 0.340 56.354 56.100 -0.143 0.000 0.983 320 R CB -0.785 29.396 30.300 -0.197 0.000 0.874 320 R HN 0.192 nan 8.270 nan 0.000 0.451 321 V N 0.420 120.161 119.914 -0.288 0.000 2.358 321 V HA -0.172 3.946 4.120 -0.002 0.000 0.246 321 V C 2.489 178.487 176.094 -0.160 0.000 1.047 321 V CA 1.370 63.525 62.300 -0.240 0.000 1.035 321 V CB -0.366 31.335 31.823 -0.203 0.000 0.658 321 V HN 0.002 nan 8.190 nan 0.000 0.452 322 V N 0.183 120.000 119.914 -0.161 0.000 2.343 322 V HA -0.246 3.872 4.120 -0.002 0.000 0.247 322 V C 2.260 178.289 176.094 -0.109 0.000 1.051 322 V CA 2.132 64.341 62.300 -0.151 0.000 1.036 322 V CB -0.700 30.990 31.823 -0.222 0.000 0.654 322 V HN 0.546 nan 8.190 nan 0.000 0.451 323 D N -0.109 120.237 120.400 -0.091 0.000 2.097 323 D HA -0.148 4.490 4.640 -0.002 0.000 0.195 323 D C 1.934 178.212 176.300 -0.037 0.000 0.989 323 D CA 1.107 55.077 54.000 -0.050 0.000 0.827 323 D CB -0.383 40.390 40.800 -0.046 0.000 0.966 323 D HN 0.306 nan 8.370 nan 0.000 0.456 324 L N 0.867 122.041 121.223 -0.081 0.000 2.046 324 L HA -0.063 4.275 4.340 -0.002 0.000 0.208 324 L C 2.084 178.919 176.870 -0.058 0.000 1.077 324 L CA 1.676 56.470 54.840 -0.077 0.000 0.747 324 L CB -1.008 40.976 42.059 -0.125 0.000 0.896 324 L HN -0.012 nan 8.230 nan 0.000 0.432 325 A N -0.333 122.438 122.820 -0.081 0.000 1.859 325 A HA -0.210 4.108 4.320 -0.002 0.000 0.217 325 A C 2.452 179.994 177.584 -0.070 0.000 1.198 325 A CA 2.401 54.386 52.037 -0.087 0.000 0.629 325 A CB -1.387 17.555 19.000 -0.096 0.000 0.830 325 A HN 0.564 nan 8.150 nan 0.000 0.446 326 A N -2.073 120.718 122.820 -0.050 0.000 1.972 326 A HA -0.081 4.237 4.320 -0.002 0.000 0.219 326 A C 2.132 179.708 177.584 -0.013 0.000 1.169 326 A CA 1.737 53.753 52.037 -0.036 0.000 0.635 326 A CB -0.719 18.264 19.000 -0.028 0.000 0.810 326 A HN 0.797 nan 8.150 nan 0.000 0.446 327 Y N 0.129 120.364 120.300 -0.109 0.000 2.184 327 Y HA -0.099 4.450 4.550 -0.002 0.000 0.290 327 Y C 1.989 177.809 175.900 -0.134 0.000 1.129 327 Y CA 1.568 59.605 58.100 -0.105 0.000 1.144 327 Y CB -0.245 38.142 38.460 -0.121 0.000 0.995 327 Y HN 0.233 nan 8.280 nan 0.000 0.513 328 I N 0.259 120.721 120.570 -0.181 0.000 2.163 328 I HA -0.373 3.795 4.170 -0.002 0.000 0.243 328 I C 2.635 178.652 176.117 -0.166 0.000 1.085 328 I CA 1.394 62.498 61.300 -0.327 0.000 1.347 328 I CB -0.697 37.097 38.000 -0.344 0.000 1.044 328 I HN 0.389 nan 8.210 nan 0.000 0.408 329 A N 0.345 123.091 122.820 -0.125 0.000 1.940 329 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 329 A C 2.441 179.967 177.584 -0.096 0.000 1.176 329 A CA 2.239 54.224 52.037 -0.088 0.000 0.631 329 A CB -0.799 18.156 19.000 -0.076 0.000 0.814 329 A HN 0.550 nan 8.150 nan 0.000 0.446 330 S N -1.166 114.448 115.700 -0.144 0.000 2.453 330 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 330 S C 1.412 175.919 174.600 -0.154 0.000 1.005 330 S CA 1.029 59.144 58.200 -0.142 0.000 0.949 330 S CB -0.113 62.998 63.200 -0.149 0.000 0.774 330 S HN 0.319 nan 8.310 nan 0.000 0.510 331 K N 1.872 122.162 120.400 -0.184 0.000 2.505 331 K HA 0.320 4.639 4.320 -0.002 0.000 0.192 331 K C 1.042 177.627 176.600 -0.026 0.000 1.025 331 K CA 0.451 56.678 56.287 -0.100 0.000 1.086 331 K CB -0.650 31.841 32.500 -0.015 0.000 0.840 331 K HN 0.621 nan 8.250 nan 0.000 0.514 332 G N 1.363 110.141 108.800 -0.037 0.000 2.764 332 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 332 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 332 G C -0.522 174.375 174.900 -0.005 0.000 1.258 332 G CA -0.099 44.988 45.100 -0.023 0.000 0.846 332 G HN 0.366 nan 8.290 nan 0.000 0.596 333 L N 0.000 121.213 121.223 -0.017 0.000 2.949 333 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 333 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 333 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502