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 3hym_1_D DATA FIRST_RESID 229 DATA SEQUENCE ENLDVVVSLA ERHYYNCDFK XCYKLTSVVX EKDPFHASCL PVHIGTLVEL DATA SEQUENCE NKANELFYLS HKLVDLYPSN PVSWFAVGCY YLXVGHKNEH ARRYLSKATT DATA SEQUENCE LEKTYGPAWI AYGHSFAVES EHDQAXAAYF TAAQLXKGCH LPXLYIGLEY DATA SEQUENCE GLTNNSKLAE RFFSQALSIA PEDPFVXHEV GVVAFQNGEW KTAEKWFLDA DATA SEQUENCE LEKIKAIGNE VTVDKWEPLL NNLGHVCRKL KKYAEALDYH RQALVLIPQN DATA SEQUENCE ASTYSAIGYI HSLXGNFENA VDYFHTALGL RRDDTFSVTX LGHCIEXYIG DATA SEQUENCE D 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 229 E HA 0.000 nan 4.350 nan 0.000 0.291 229 E C 0.000 176.598 176.600 -0.004 0.000 1.382 229 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 229 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 230 N N 1.396 120.095 118.700 -0.002 0.000 2.414 230 N HA 0.355 5.095 4.740 -0.000 0.000 0.256 230 N C 0.797 176.306 175.510 -0.002 0.000 1.029 230 N CA -0.432 52.619 53.050 0.002 0.000 0.948 230 N CB 1.309 39.799 38.487 0.004 0.000 1.102 230 N HN 0.513 nan 8.380 nan 0.000 0.496 231 L N 0.933 122.156 121.223 -0.000 0.000 2.556 231 L HA 0.499 4.839 4.340 -0.000 0.000 0.226 231 L C 0.990 177.843 176.870 -0.029 0.000 1.089 231 L CA 0.596 55.423 54.840 -0.022 0.000 0.864 231 L CB -0.394 41.642 42.059 -0.038 0.000 1.067 231 L HN 0.214 nan 8.230 nan 0.000 0.477 232 D N 1.022 121.428 120.400 0.011 0.000 2.311 232 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 232 D C 2.270 178.566 176.300 -0.006 0.000 0.972 232 D CA 1.278 55.289 54.000 0.017 0.000 0.887 232 D CB 0.127 40.959 40.800 0.055 0.000 0.915 232 D HN 0.333 nan 8.370 nan 0.000 0.497 233 V N 0.428 120.338 119.914 -0.007 0.000 2.358 233 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 233 V C 2.682 178.771 176.094 -0.009 0.000 1.047 233 V CA 0.899 63.196 62.300 -0.004 0.000 1.035 233 V CB -0.505 31.317 31.823 -0.001 0.000 0.658 233 V HN 0.068 nan 8.190 nan 0.000 0.452 234 V N 0.331 120.230 119.914 -0.026 0.000 2.332 234 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 234 V C 2.413 178.489 176.094 -0.030 0.000 1.055 234 V CA 2.044 64.326 62.300 -0.030 0.000 1.038 234 V CB -0.802 30.983 31.823 -0.063 0.000 0.651 234 V HN 0.462 nan 8.190 nan 0.000 0.450 235 V N 1.037 120.910 119.914 -0.069 0.000 2.626 235 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 235 V C 2.663 178.757 176.094 -0.001 0.000 1.067 235 V CA 1.885 64.142 62.300 -0.072 0.000 1.081 235 V CB -0.906 30.826 31.823 -0.152 0.000 0.686 235 V HN 0.752 nan 8.190 nan 0.000 0.468 236 S N 0.562 116.266 115.700 0.007 0.000 2.357 236 S HA -0.060 4.410 4.470 -0.000 0.000 0.221 236 S C 1.936 176.564 174.600 0.046 0.000 1.031 236 S CA 1.179 59.389 58.200 0.018 0.000 0.982 236 S CB -0.527 62.676 63.200 0.004 0.000 0.853 236 S HN 0.514 nan 8.310 nan 0.000 0.458 237 L N 1.177 122.437 121.223 0.063 0.000 2.217 237 L HA 0.122 4.462 4.340 -0.000 0.000 0.211 237 L C 3.135 180.145 176.870 0.235 0.000 1.107 237 L CA 0.891 55.808 54.840 0.128 0.000 0.783 237 L CB -0.881 41.249 42.059 0.118 0.000 0.919 237 L HN 0.489 nan 8.230 nan 0.000 0.442 238 A N 0.178 123.092 122.820 0.157 0.000 1.930 238 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 238 A C 2.177 179.926 177.584 0.275 0.000 1.175 238 A CA 1.323 53.471 52.037 0.185 0.000 0.627 238 A CB -0.242 18.811 19.000 0.088 0.000 0.815 238 A HN 0.413 nan 8.150 nan 0.000 0.443 239 E N -0.793 119.542 120.200 0.225 0.000 2.112 239 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 239 E C 2.623 179.449 176.600 0.377 0.000 0.979 239 E CA 1.035 57.623 56.400 0.313 0.000 0.814 239 E CB -0.198 29.624 29.700 0.202 0.000 0.762 239 E HN 0.607 nan 8.360 nan 0.000 0.460 240 R N 0.869 121.475 120.500 0.177 0.000 2.120 240 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 240 R C 1.679 178.025 176.300 0.077 0.000 1.123 240 R CA 1.907 58.037 56.100 0.050 0.000 0.975 240 R CB -1.462 28.790 30.300 -0.080 0.000 0.866 240 R HN 0.312 nan 8.270 nan 0.000 0.446 241 H N -2.153 117.035 119.070 0.196 0.000 2.436 241 H HA 0.063 4.619 4.556 -0.000 0.000 0.294 241 H C 1.800 177.282 175.328 0.255 0.000 1.048 241 H CA 1.649 57.796 56.048 0.166 0.000 1.353 241 H CB -0.138 29.711 29.762 0.146 0.000 1.414 241 H HN 0.623 nan 8.280 nan 0.000 0.536 242 Y N -0.082 120.483 120.300 0.441 0.000 2.163 242 Y HA -0.307 4.242 4.550 -0.000 0.000 0.288 242 Y C 1.634 177.832 175.900 0.497 0.000 1.136 242 Y CA 1.483 59.912 58.100 0.549 0.000 1.147 242 Y CB -0.384 38.357 38.460 0.468 0.000 0.987 242 Y HN 0.187 nan 8.280 nan 0.000 0.509 243 Y N 0.198 120.713 120.300 0.359 0.000 2.128 243 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 243 Y C 2.132 178.055 175.900 0.038 0.000 1.154 243 Y CA 1.491 59.739 58.100 0.247 0.000 1.149 243 Y CB -0.421 38.144 38.460 0.175 0.000 0.976 243 Y HN 0.160 nan 8.280 nan 0.000 0.505 244 N N -1.318 117.453 118.700 0.119 0.000 2.512 244 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 244 N C 0.316 175.696 175.510 -0.217 0.000 1.073 244 N CA 1.036 54.049 53.050 -0.063 0.000 0.911 244 N CB -0.202 38.227 38.487 -0.097 0.000 0.964 244 N HN 0.310 nan 8.380 nan 0.000 0.447 245 C N 0.071 119.168 119.300 -0.339 0.000 4.587 245 C HA -0.149 4.311 4.460 -0.000 0.000 0.278 245 C C 0.050 174.464 174.990 -0.959 0.000 1.242 245 C CA -0.376 58.111 59.018 -0.886 0.000 1.990 245 C CB -2.260 25.035 27.740 -0.740 0.000 1.329 245 C HN 0.418 nan 8.230 nan 0.000 0.735 246 D N -0.203 119.890 120.400 -0.513 0.000 2.973 246 D HA 0.452 5.092 4.640 -0.000 0.000 0.263 246 D C 0.792 177.036 176.300 -0.093 0.000 1.266 246 D CA -0.491 53.362 54.000 -0.246 0.000 0.975 246 D CB -0.141 40.700 40.800 0.068 0.000 1.032 246 D HN 0.349 nan 8.370 nan 0.000 0.510 247 F N 0.786 120.795 119.950 0.097 0.000 2.134 247 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 247 F C 1.845 177.729 175.800 0.141 0.000 1.097 247 F CA 0.512 58.604 58.000 0.153 0.000 1.264 247 F CB -0.953 38.131 39.000 0.140 0.000 1.001 247 F HN 0.115 nan 8.300 nan 0.000 0.479 251 Y N 3.865 124.265 120.300 0.166 0.000 2.165 251 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 251 Y C 2.265 178.239 175.900 0.123 0.000 1.155 251 Y CA 2.849 61.048 58.100 0.164 0.000 1.164 251 Y CB -0.118 38.429 38.460 0.144 0.000 0.978 251 Y HN 0.611 nan 8.280 nan 0.000 0.513 252 K N -0.309 120.120 120.400 0.048 0.000 2.296 252 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 252 K C 1.913 178.448 176.600 -0.109 0.000 1.048 252 K CA 1.328 57.570 56.287 -0.075 0.000 0.966 252 K CB -0.484 32.051 32.500 0.059 0.000 0.754 252 K HN 0.399 nan 8.250 nan 0.000 0.466 253 L N 2.314 123.498 121.223 -0.065 0.000 2.017 253 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 253 L C 2.948 179.763 176.870 -0.091 0.000 1.073 253 L CA 2.143 56.948 54.840 -0.059 0.000 0.745 253 L CB -0.860 41.191 42.059 -0.015 0.000 0.894 253 L HN 0.515 nan 8.230 nan 0.000 0.432 254 T N -4.828 109.670 114.554 -0.093 0.000 2.904 254 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 254 T C 1.938 176.458 174.700 -0.300 0.000 1.059 254 T CA 1.219 63.238 62.100 -0.135 0.000 1.137 254 T CB -0.276 68.619 68.868 0.045 0.000 0.879 254 T HN 0.153 nan 8.240 nan 0.000 0.467 255 S N 1.021 116.501 115.700 -0.368 0.000 2.440 255 S HA -0.040 4.430 4.470 -0.000 0.000 0.238 255 S C 2.045 176.504 174.600 -0.235 0.000 1.010 255 S CA 1.004 58.978 58.200 -0.375 0.000 0.972 255 S CB -0.536 62.414 63.200 -0.416 0.000 0.774 255 S HN 0.466 nan 8.310 nan 0.000 0.501 256 V N 1.087 120.889 119.914 -0.187 0.000 2.283 256 V HA -0.044 4.075 4.120 -0.000 0.000 0.243 256 V C 1.557 177.566 176.094 -0.142 0.000 1.039 256 V CA 0.823 63.044 62.300 -0.131 0.000 1.016 256 V CB -0.660 31.104 31.823 -0.099 0.000 0.650 256 V HN 0.257 nan 8.190 nan 0.000 0.449 260 K N 0.080 120.433 120.400 -0.079 0.000 2.103 260 K HA 0.126 4.445 4.320 -0.000 0.000 0.215 260 K C -0.264 176.288 176.600 -0.079 0.000 1.027 260 K CA 0.745 56.994 56.287 -0.063 0.000 0.953 260 K CB -0.030 32.432 32.500 -0.063 0.000 0.904 260 K HN -0.133 nan 8.250 nan 0.000 0.454 261 D N 0.995 121.323 120.400 -0.119 0.000 2.493 261 D HA 0.182 4.822 4.640 -0.000 0.000 0.235 261 D C -2.125 174.032 176.300 -0.239 0.000 1.117 261 D CA -2.337 51.511 54.000 -0.253 0.000 0.930 261 D CB 1.373 41.991 40.800 -0.304 0.000 1.010 261 D HN -0.108 nan 8.370 nan 0.000 0.514 262 P HA -0.118 nan 4.420 nan 0.000 0.214 262 P C 1.073 178.342 177.300 -0.052 0.000 1.163 262 P CA 0.867 63.927 63.100 -0.067 0.000 0.883 262 P CB -0.206 31.518 31.700 0.039 0.000 0.788 263 F N -2.013 117.892 119.950 -0.075 0.000 2.708 263 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 263 F C 0.592 176.331 175.800 -0.101 0.000 1.289 263 F CA -0.675 57.216 58.000 -0.181 0.000 1.444 263 F CB -2.185 36.586 39.000 -0.382 0.000 1.086 263 F HN -0.036 nan 8.300 nan 0.000 0.528 264 H N 0.914 119.783 119.070 -0.336 0.000 2.975 264 H HA 0.356 4.912 4.556 -0.000 0.000 0.303 264 H C 1.347 176.615 175.328 -0.100 0.000 1.023 264 H CA 0.055 55.949 56.048 -0.256 0.000 1.473 264 H CB 1.364 30.993 29.762 -0.221 0.000 1.498 264 H HN 0.367 nan 8.280 nan 0.000 0.549 265 A N 3.156 125.960 122.820 -0.026 0.000 1.969 265 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 265 A C 2.227 179.906 177.584 0.158 0.000 1.169 265 A CA 1.544 53.623 52.037 0.069 0.000 0.635 265 A CB -0.434 18.580 19.000 0.024 0.000 0.810 265 A HN 0.751 nan 8.150 nan 0.000 0.445 266 S N -2.117 113.760 115.700 0.294 0.000 2.503 266 S HA -0.060 4.410 4.470 -0.000 0.000 0.217 266 S C 1.771 176.432 174.600 0.103 0.000 0.999 266 S CA 0.674 58.988 58.200 0.191 0.000 0.914 266 S CB -0.779 62.542 63.200 0.202 0.000 0.782 266 S HN 0.647 nan 8.310 nan 0.000 0.520 267 C N 1.069 120.429 119.300 0.100 0.000 2.524 267 C HA 0.389 4.849 4.460 -0.000 0.000 0.284 267 C C 2.397 177.407 174.990 0.033 0.000 1.346 267 C CA -0.095 58.885 59.018 -0.064 0.000 1.739 267 C CB -1.499 26.069 27.740 -0.288 0.000 2.119 267 C HN 0.632 nan 8.230 nan 0.000 0.501 268 L N 1.474 122.745 121.223 0.079 0.000 2.012 268 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 268 L C -0.473 176.477 176.870 0.133 0.000 1.073 268 L CA 1.941 56.857 54.840 0.126 0.000 0.748 268 L CB -1.662 40.466 42.059 0.116 0.000 0.891 268 L HN 0.244 nan 8.230 nan 0.000 0.431 269 P HA -0.139 nan 4.420 nan 0.000 0.218 269 P C 1.570 178.872 177.300 0.003 0.000 1.146 269 P CA 1.186 64.264 63.100 -0.037 0.000 0.813 269 P CB 0.078 31.663 31.700 -0.193 0.000 0.778 270 V N -1.925 117.979 119.914 -0.015 0.000 2.672 270 V HA -0.101 4.019 4.120 -0.000 0.000 0.242 270 V C 2.377 178.454 176.094 -0.028 0.000 1.059 270 V CA 1.254 63.484 62.300 -0.116 0.000 1.081 270 V CB -1.483 30.302 31.823 -0.063 0.000 0.752 270 V HN 0.097 nan 8.190 nan 0.000 0.472 271 H N 0.619 119.680 119.070 -0.015 0.000 2.456 271 H HA -0.054 4.502 4.556 -0.000 0.000 0.296 271 H C 1.917 177.287 175.328 0.069 0.000 1.079 271 H CA 1.863 57.926 56.048 0.026 0.000 1.322 271 H CB -0.137 29.628 29.762 0.004 0.000 1.388 271 H HN 0.402 nan 8.280 nan 0.000 0.538 272 I N -0.682 119.887 120.570 -0.001 0.000 2.277 272 I HA -0.079 4.091 4.170 -0.000 0.000 0.243 272 I C 2.782 178.876 176.117 -0.039 0.000 1.094 272 I CA 0.928 62.213 61.300 -0.025 0.000 1.393 272 I CB -0.661 37.430 38.000 0.152 0.000 1.078 272 I HN 0.426 nan 8.210 nan 0.000 0.417 273 G N 1.073 109.862 108.800 -0.019 0.000 2.503 273 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.221 273 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.221 273 G C 1.677 176.588 174.900 0.019 0.000 1.131 273 G CA 1.771 46.850 45.100 -0.035 0.000 0.756 273 G HN 0.476 nan 8.290 nan 0.000 0.572 274 T N -0.517 114.044 114.554 0.011 0.000 3.014 274 T HA 0.172 4.522 4.350 -0.000 0.000 0.263 274 T C 2.363 177.056 174.700 -0.012 0.000 1.078 274 T CA 0.462 62.593 62.100 0.051 0.000 1.135 274 T CB -0.115 68.891 68.868 0.229 0.000 0.895 274 T HN 0.208 nan 8.240 nan 0.000 0.480 275 L N 0.748 121.931 121.223 -0.067 0.000 2.141 275 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 275 L C 2.765 179.592 176.870 -0.071 0.000 1.094 275 L CA 0.611 55.404 54.840 -0.077 0.000 0.763 275 L CB -0.590 41.398 42.059 -0.117 0.000 0.908 275 L HN 0.170 nan 8.230 nan 0.000 0.437 276 V N -0.519 119.348 119.914 -0.079 0.000 2.323 276 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 276 V C 2.513 178.546 176.094 -0.100 0.000 1.041 276 V CA 1.468 63.715 62.300 -0.088 0.000 1.025 276 V CB -0.383 31.386 31.823 -0.089 0.000 0.656 276 V HN 0.394 nan 8.190 nan 0.000 0.451 277 E N 0.516 120.626 120.200 -0.150 0.000 2.077 277 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 277 E C 1.988 178.549 176.600 -0.064 0.000 0.989 277 E CA 1.113 57.390 56.400 -0.205 0.000 0.800 277 E CB -0.368 28.929 29.700 -0.672 0.000 0.746 277 E HN 0.496 nan 8.360 nan 0.000 0.452 278 L N 0.820 122.012 121.223 -0.052 0.000 2.627 278 L HA 0.056 4.396 4.340 -0.000 0.000 0.233 278 L C 0.234 177.078 176.870 -0.043 0.000 1.144 278 L CA -0.150 54.675 54.840 -0.024 0.000 0.892 278 L CB -0.761 41.253 42.059 -0.075 0.000 1.039 278 L HN 0.096 nan 8.230 nan 0.000 0.442 279 N N 1.333 120.005 118.700 -0.047 0.000 2.716 279 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 279 N C -0.039 175.439 175.510 -0.053 0.000 1.033 279 N CA 0.658 53.679 53.050 -0.048 0.000 0.727 279 N CB -0.866 37.603 38.487 -0.030 0.000 0.950 279 N HN 0.189 nan 8.380 nan 0.000 0.541 280 K N 0.154 120.516 120.400 -0.063 0.000 2.121 280 K HA 0.310 4.630 4.320 -0.000 0.000 0.235 280 K C 1.279 177.866 176.600 -0.022 0.000 1.200 280 K CA 0.442 56.699 56.287 -0.050 0.000 1.115 280 K CB -0.222 32.242 32.500 -0.060 0.000 1.474 280 K HN 0.408 nan 8.250 nan 0.000 0.295 281 A N 2.465 125.270 122.820 -0.026 0.000 1.930 281 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 281 A C 1.596 179.197 177.584 0.029 0.000 1.175 281 A CA 1.567 53.603 52.037 -0.001 0.000 0.627 281 A CB -0.244 18.723 19.000 -0.055 0.000 0.815 281 A HN 0.599 nan 8.150 nan 0.000 0.443 282 N N -0.330 118.352 118.700 -0.030 0.000 2.106 282 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 282 N C 1.751 177.176 175.510 -0.142 0.000 1.029 282 N CA 1.501 54.481 53.050 -0.117 0.000 0.848 282 N CB -0.255 38.202 38.487 -0.051 0.000 1.007 282 N HN 0.716 nan 8.380 nan 0.000 0.423 283 E N 0.055 120.266 120.200 0.019 0.000 2.072 283 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 283 E C 1.710 178.359 176.600 0.082 0.000 0.985 283 E CA 0.644 57.111 56.400 0.112 0.000 0.801 283 E CB -0.020 29.763 29.700 0.138 0.000 0.750 283 E HN 0.196 nan 8.360 nan 0.000 0.452 284 L N 0.377 121.631 121.223 0.051 0.000 2.156 284 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 284 L C 1.954 178.835 176.870 0.018 0.000 1.095 284 L CA 1.280 56.149 54.840 0.047 0.000 0.770 284 L CB -0.636 41.462 42.059 0.065 0.000 0.914 284 L HN 0.185 nan 8.230 nan 0.000 0.439 285 F N -0.291 119.515 119.950 -0.240 0.000 2.069 285 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 285 F C 2.123 177.755 175.800 -0.280 0.000 1.113 285 F CA 1.842 59.501 58.000 -0.568 0.000 1.214 285 F CB -0.884 37.732 39.000 -0.640 0.000 0.978 285 F HN 0.172 nan 8.300 nan 0.000 0.474 286 Y N -0.357 119.825 120.300 -0.197 0.000 2.200 286 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 286 Y C 2.293 178.091 175.900 -0.171 0.000 1.137 286 Y CA 1.204 59.139 58.100 -0.276 0.000 1.163 286 Y CB -1.393 36.984 38.460 -0.139 0.000 0.988 286 Y HN 0.189 nan 8.280 nan 0.000 0.518 287 L N 0.108 121.364 121.223 0.056 0.000 2.023 287 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 287 L C 2.572 179.407 176.870 -0.059 0.000 1.073 287 L CA 2.198 57.055 54.840 0.029 0.000 0.745 287 L CB -1.359 40.748 42.059 0.081 0.000 0.900 287 L HN 0.259 nan 8.230 nan 0.000 0.435 288 S N -1.247 114.376 115.700 -0.128 0.000 2.365 288 S HA -0.319 4.151 4.470 -0.000 0.000 0.225 288 S C 1.965 176.346 174.600 -0.364 0.000 1.039 288 S CA 1.840 59.885 58.200 -0.258 0.000 1.033 288 S CB -1.244 61.749 63.200 -0.345 0.000 0.887 288 S HN 0.704 nan 8.310 nan 0.000 0.447 289 H N 1.452 120.351 119.070 -0.286 0.000 2.547 289 H HA 0.275 4.831 4.556 -0.000 0.000 0.272 289 H C 2.444 177.646 175.328 -0.209 0.000 0.989 289 H CA 1.319 57.196 56.048 -0.286 0.000 1.214 289 H CB -0.121 29.392 29.762 -0.415 0.000 1.389 289 H HN 0.662 nan 8.280 nan 0.000 0.577 290 K N 0.891 121.244 120.400 -0.078 0.000 2.137 290 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 290 K C 1.875 178.440 176.600 -0.059 0.000 1.052 290 K CA 0.695 56.948 56.287 -0.057 0.000 0.961 290 K CB -0.666 31.814 32.500 -0.033 0.000 0.741 290 K HN 0.209 nan 8.250 nan 0.000 0.452 291 L N 0.766 121.936 121.223 -0.089 0.000 1.994 291 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 291 L C 2.487 179.269 176.870 -0.146 0.000 1.071 291 L CA 1.106 55.894 54.840 -0.088 0.000 0.745 291 L CB -0.468 41.508 42.059 -0.137 0.000 0.892 291 L HN 0.187 nan 8.230 nan 0.000 0.431 292 V N -0.422 119.324 119.914 -0.280 0.000 3.026 292 V HA -0.255 3.865 4.120 -0.000 0.000 0.265 292 V C 1.892 177.887 176.094 -0.165 0.000 1.121 292 V CA 1.732 63.794 62.300 -0.396 0.000 1.142 292 V CB -0.671 30.871 31.823 -0.469 0.000 0.730 292 V HN 0.477 nan 8.190 nan 0.000 0.503 293 D N 1.303 121.648 120.400 -0.093 0.000 2.106 293 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 293 D C 1.521 177.796 176.300 -0.042 0.000 0.977 293 D CA 1.211 55.185 54.000 -0.043 0.000 0.844 293 D CB -0.014 40.764 40.800 -0.036 0.000 1.002 293 D HN 0.489 nan 8.370 nan 0.000 0.461 294 L N -2.706 118.496 121.223 -0.034 0.000 2.741 294 L HA 0.420 4.760 4.340 -0.000 0.000 0.237 294 L C -0.445 176.350 176.870 -0.124 0.000 1.178 294 L CA -0.083 54.715 54.840 -0.070 0.000 0.973 294 L CB -0.199 41.831 42.059 -0.048 0.000 1.255 294 L HN -0.019 nan 8.230 nan 0.000 0.498 295 Y N -0.517 119.715 120.300 -0.114 0.000 3.034 295 Y HA 0.330 4.880 4.550 -0.000 0.000 0.235 295 Y C -2.066 173.764 175.900 -0.118 0.000 0.928 295 Y CA -0.959 57.073 58.100 -0.113 0.000 1.130 295 Y CB 0.992 39.379 38.460 -0.123 0.000 1.239 295 Y HN 0.067 nan 8.280 nan 0.000 0.667 296 P HA -0.032 nan 4.420 nan 0.000 0.258 296 P C 1.078 178.664 177.300 0.476 0.000 1.319 296 P CA 1.056 64.283 63.100 0.212 0.000 0.785 296 P CB 0.110 31.974 31.700 0.274 0.000 1.252 297 S N -3.023 112.849 115.700 0.287 0.000 2.475 297 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 297 S C 1.019 175.776 174.600 0.262 0.000 1.042 297 S CA -0.059 58.286 58.200 0.240 0.000 0.935 297 S CB -0.635 62.647 63.200 0.136 0.000 0.801 297 S HN -0.005 nan 8.310 nan 0.000 0.509 298 N N 2.963 121.825 118.700 0.270 0.000 2.434 298 N HA 0.411 5.151 4.740 -0.000 0.000 0.272 298 N C -2.341 173.281 175.510 0.187 0.000 1.040 298 N CA -2.276 50.853 53.050 0.133 0.000 0.956 298 N CB 1.549 40.050 38.487 0.023 0.000 1.108 298 N HN -0.059 nan 8.380 nan 0.000 0.481 299 P HA -0.108 nan 4.420 nan 0.000 0.223 299 P C 1.244 178.521 177.300 -0.038 0.000 1.144 299 P CA 0.564 63.674 63.100 0.016 0.000 0.783 299 P CB 0.425 31.853 31.700 -0.453 0.000 0.771 300 V N -0.300 119.490 119.914 -0.206 0.000 2.392 300 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 300 V C 2.292 178.433 176.094 0.079 0.000 1.059 300 V CA 2.339 64.633 62.300 -0.010 0.000 1.051 300 V CB -1.431 30.372 31.823 -0.034 0.000 0.658 300 V HN 0.202 nan 8.190 nan 0.000 0.455 301 S N -1.509 114.129 115.700 -0.104 0.000 2.400 301 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 301 S C 1.598 175.934 174.600 -0.440 0.000 1.025 301 S CA 1.511 59.467 58.200 -0.408 0.000 0.993 301 S CB -0.279 62.396 63.200 -0.874 0.000 0.808 301 S HN 0.703 nan 8.310 nan 0.000 0.478 302 W N 0.050 121.403 121.300 0.089 0.000 2.630 302 W HA 0.222 4.882 4.660 -0.000 0.000 0.271 302 W C 1.917 178.527 176.519 0.152 0.000 1.244 302 W CA -0.473 56.947 57.345 0.124 0.000 1.353 302 W CB -0.909 28.642 29.460 0.153 0.000 1.080 302 W HN 0.324 nan 8.180 nan 0.000 0.594 303 F N 1.948 122.049 119.950 0.252 0.000 2.202 303 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 303 F C 2.190 178.053 175.800 0.105 0.000 1.082 303 F CA 2.321 60.440 58.000 0.199 0.000 1.313 303 F CB -0.349 38.831 39.000 0.301 0.000 1.024 303 F HN -0.196 nan 8.300 nan 0.000 0.495 304 A N -0.385 122.494 122.820 0.098 0.000 1.872 304 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 304 A C 2.249 179.727 177.584 -0.177 0.000 1.187 304 A CA 1.492 53.490 52.037 -0.065 0.000 0.614 304 A CB -1.360 17.624 19.000 -0.027 0.000 0.826 304 A HN 0.354 nan 8.150 nan 0.000 0.442 305 V N -0.007 119.777 119.914 -0.217 0.000 2.951 305 V HA 0.063 4.183 4.120 -0.000 0.000 0.255 305 V C 2.152 178.172 176.094 -0.123 0.000 1.088 305 V CA 1.955 64.052 62.300 -0.338 0.000 1.109 305 V CB -0.531 30.960 31.823 -0.553 0.000 0.724 305 V HN 0.491 nan 8.190 nan 0.000 0.471 306 G N -0.979 107.830 108.800 0.015 0.000 2.402 306 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 306 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 306 G C 1.671 176.560 174.900 -0.017 0.000 1.162 306 G CA 1.265 46.439 45.100 0.124 0.000 0.777 306 G HN 0.565 nan 8.290 nan 0.000 0.539 307 C N -0.747 118.440 119.300 -0.188 0.000 2.435 307 C HA 0.045 4.505 4.460 -0.000 0.000 0.279 307 C C 2.341 177.238 174.990 -0.155 0.000 1.321 307 C CA 0.519 59.392 59.018 -0.242 0.000 1.752 307 C CB -1.032 26.454 27.740 -0.424 0.000 1.959 307 C HN 0.572 nan 8.230 nan 0.000 0.500 308 Y N -0.217 119.925 120.300 -0.264 0.000 2.293 308 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 308 Y C 2.057 177.768 175.900 -0.314 0.000 1.137 308 Y CA 1.599 59.515 58.100 -0.305 0.000 1.202 308 Y CB -0.422 37.798 38.460 -0.400 0.000 0.990 308 Y HN 0.408 nan 8.280 nan 0.000 0.537 309 Y N -0.247 119.937 120.300 -0.194 0.000 2.314 309 Y HA 0.026 4.576 4.550 -0.000 0.000 0.294 309 Y C 1.370 177.140 175.900 -0.215 0.000 1.119 309 Y CA 0.254 58.219 58.100 -0.225 0.000 1.179 309 Y CB -0.532 37.897 38.460 -0.051 0.000 1.025 309 Y HN -0.074 nan 8.280 nan 0.000 0.541 313 G N 0.935 109.617 108.800 -0.195 0.000 2.163 313 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.239 313 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.239 313 G C 0.142 175.062 174.900 0.034 0.000 1.148 313 G CA 1.234 46.300 45.100 -0.056 0.000 0.880 313 G HN 1.085 nan 8.290 nan 0.000 0.466 314 H N 1.521 120.559 119.070 -0.053 0.000 2.696 314 H HA 0.193 4.749 4.556 -0.000 0.000 0.288 314 H C 2.086 177.398 175.328 -0.027 0.000 1.096 314 H CA 1.008 57.031 56.048 -0.042 0.000 1.202 314 H CB -0.511 29.228 29.762 -0.039 0.000 1.279 314 H HN 0.610 nan 8.280 nan 0.000 0.630 315 K N 0.638 120.985 120.400 -0.089 0.000 3.277 315 K HA 0.016 4.336 4.320 -0.000 0.000 0.291 315 K C 1.416 177.924 176.600 -0.154 0.000 0.994 315 K CA 0.477 56.657 56.287 -0.178 0.000 1.147 315 K CB -1.099 31.154 32.500 -0.412 0.000 1.185 315 K HN 0.464 nan 8.250 nan 0.000 0.422 316 N N 1.427 119.978 118.700 -0.248 0.000 2.430 316 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 316 N C 1.081 176.488 175.510 -0.171 0.000 1.032 316 N CA 1.706 54.638 53.050 -0.197 0.000 0.893 316 N CB 0.198 38.527 38.487 -0.262 0.000 0.957 316 N HN 0.759 nan 8.380 nan 0.000 0.442 317 E N -0.854 119.255 120.200 -0.153 0.000 2.028 317 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 317 E C 1.903 178.444 176.600 -0.098 0.000 0.984 317 E CA 0.986 57.315 56.400 -0.118 0.000 0.800 317 E CB -0.389 29.255 29.700 -0.093 0.000 0.758 317 E HN 0.541 nan 8.360 nan 0.000 0.448 318 H N 0.314 119.267 119.070 -0.196 0.000 2.289 318 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 318 H C 2.164 177.535 175.328 0.072 0.000 1.091 318 H CA 1.272 57.237 56.048 -0.138 0.000 1.274 318 H CB -0.157 29.384 29.762 -0.368 0.000 1.364 318 H HN 0.251 nan 8.280 nan 0.000 0.490 319 A N 1.357 124.286 122.820 0.182 0.000 1.851 319 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 319 A C 2.395 180.043 177.584 0.107 0.000 1.195 319 A CA 1.776 53.954 52.037 0.235 0.000 0.622 319 A CB -0.765 18.301 19.000 0.109 0.000 0.831 319 A HN 0.312 nan 8.150 nan 0.000 0.444 320 R N -0.942 119.504 120.500 -0.091 0.000 2.139 320 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 320 R C 2.464 178.739 176.300 -0.043 0.000 1.145 320 R CA 1.807 57.763 56.100 -0.240 0.000 0.976 320 R CB -0.210 29.841 30.300 -0.416 0.000 0.866 320 R HN 0.591 nan 8.270 nan 0.000 0.449 321 R N -0.987 119.466 120.500 -0.078 0.000 2.055 321 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 321 R C 1.864 178.079 176.300 -0.141 0.000 1.143 321 R CA 1.762 57.758 56.100 -0.174 0.000 0.945 321 R CB -0.258 29.807 30.300 -0.391 0.000 0.841 321 R HN 0.259 nan 8.270 nan 0.000 0.429 322 Y N 0.408 120.746 120.300 0.063 0.000 2.497 322 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 322 Y C 1.890 177.875 175.900 0.143 0.000 1.137 322 Y CA 0.740 58.937 58.100 0.162 0.000 1.285 322 Y CB -0.031 38.624 38.460 0.325 0.000 0.991 322 Y HN 0.099 nan 8.280 nan 0.000 0.556 323 L N -1.040 120.327 121.223 0.240 0.000 2.307 323 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 323 L C 2.421 179.261 176.870 -0.050 0.000 1.099 323 L CA 1.156 56.107 54.840 0.186 0.000 0.816 323 L CB -0.446 41.781 42.059 0.279 0.000 0.952 323 L HN 0.243 nan 8.230 nan 0.000 0.455 324 S N -0.440 115.241 115.700 -0.032 0.000 2.470 324 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 324 S C 1.925 176.351 174.600 -0.290 0.000 1.006 324 S CA 0.602 58.618 58.200 -0.306 0.000 0.934 324 S CB -0.015 63.159 63.200 -0.044 0.000 0.778 324 S HN 0.318 nan 8.310 nan 0.000 0.517 325 K N 1.644 121.896 120.400 -0.246 0.000 2.025 325 K HA 0.115 4.435 4.320 -0.000 0.000 0.207 325 K C 2.288 178.671 176.600 -0.362 0.000 1.049 325 K CA 1.097 57.160 56.287 -0.373 0.000 0.933 325 K CB -0.725 31.427 32.500 -0.580 0.000 0.714 325 K HN 0.396 nan 8.250 nan 0.000 0.438 326 A N 0.674 123.370 122.820 -0.208 0.000 2.024 326 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 326 A C 2.128 179.604 177.584 -0.179 0.000 1.164 326 A CA 2.333 54.323 52.037 -0.078 0.000 0.643 326 A CB -1.034 18.057 19.000 0.152 0.000 0.806 326 A HN 0.701 nan 8.150 nan 0.000 0.451 327 T N -2.993 111.351 114.554 -0.348 0.000 2.866 327 T HA -0.103 4.247 4.350 -0.000 0.000 0.250 327 T C 1.795 176.383 174.700 -0.188 0.000 1.033 327 T CA 1.769 63.609 62.100 -0.434 0.000 1.145 327 T CB -1.278 66.961 68.868 -1.048 0.000 0.866 327 T HN 0.567 nan 8.240 nan 0.000 0.434 328 T N -0.235 114.199 114.554 -0.200 0.000 3.163 328 T HA 0.198 4.548 4.350 -0.000 0.000 0.260 328 T C 1.536 176.159 174.700 -0.128 0.000 1.156 328 T CA 0.336 62.364 62.100 -0.119 0.000 1.072 328 T CB -0.308 68.486 68.868 -0.123 0.000 0.937 328 T HN 0.241 nan 8.240 nan 0.000 0.528 329 L N 0.457 121.584 121.223 -0.159 0.000 2.286 329 L HA 0.496 4.836 4.340 -0.000 0.000 0.203 329 L C 0.582 177.412 176.870 -0.067 0.000 1.068 329 L CA 0.928 55.682 54.840 -0.143 0.000 0.811 329 L CB 0.262 42.192 42.059 -0.215 0.000 0.989 329 L HN 0.393 nan 8.230 nan 0.000 0.467 330 E N -0.511 119.661 120.200 -0.046 0.000 2.432 330 E HA 0.133 4.483 4.350 -0.000 0.000 0.272 330 E C 0.047 176.707 176.600 0.101 0.000 0.937 330 E CA -0.285 56.132 56.400 0.028 0.000 0.812 330 E CB 0.789 30.503 29.700 0.024 0.000 1.377 330 E HN -0.047 nan 8.360 nan 0.000 0.399 331 K N 1.145 121.628 120.400 0.140 0.000 2.362 331 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 331 K C 1.518 178.356 176.600 0.398 0.000 1.046 331 K CA 1.458 57.920 56.287 0.292 0.000 0.952 331 K CB -0.020 32.625 32.500 0.241 0.000 0.753 331 K HN 0.567 nan 8.250 nan 0.000 0.466 332 T N -2.815 111.897 114.554 0.264 0.000 3.169 332 T HA -0.028 4.322 4.350 -0.000 0.000 0.250 332 T C 0.428 175.300 174.700 0.285 0.000 1.111 332 T CA -0.327 61.918 62.100 0.242 0.000 1.010 332 T CB -0.373 68.591 68.868 0.160 0.000 0.984 332 T HN -0.005 nan 8.240 nan 0.000 0.537 333 Y N 2.556 122.945 120.300 0.149 0.000 2.636 333 Y HA 0.562 5.112 4.550 -0.000 0.000 0.341 333 Y C 1.494 177.465 175.900 0.118 0.000 1.169 333 Y CA -1.441 56.700 58.100 0.067 0.000 1.498 333 Y CB -0.047 38.401 38.460 -0.019 0.000 1.362 333 Y HN 0.176 nan 8.280 nan 0.000 0.494 334 G N 4.975 113.742 108.800 -0.055 0.000 2.446 334 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 334 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 334 G C -0.581 174.266 174.900 -0.089 0.000 1.168 334 G CA 0.549 45.678 45.100 0.048 0.000 0.771 334 G HN 0.503 nan 8.290 nan 0.000 0.551 335 P HA -0.107 nan 4.420 nan 0.000 0.217 335 P C 2.020 179.333 177.300 0.021 0.000 1.148 335 P CA 1.910 64.758 63.100 -0.420 0.000 0.834 335 P CB -0.125 30.867 31.700 -1.179 0.000 0.783 336 A N -2.444 120.377 122.820 0.002 0.000 1.968 336 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 336 A C 2.031 179.644 177.584 0.047 0.000 1.169 336 A CA 0.886 53.073 52.037 0.250 0.000 0.638 336 A CB -1.589 17.516 19.000 0.174 0.000 0.812 336 A HN 0.223 nan 8.150 nan 0.000 0.446 337 W N -0.499 120.867 121.300 0.109 0.000 2.409 337 W HA 0.030 4.689 4.660 -0.000 0.000 0.299 337 W C 2.046 178.618 176.519 0.089 0.000 1.203 337 W CA 0.575 57.973 57.345 0.089 0.000 1.298 337 W CB -0.146 29.343 29.460 0.048 0.000 1.127 337 W HN 0.261 nan 8.180 nan 0.000 0.528 338 I N 0.494 121.227 120.570 0.271 0.000 2.118 338 I HA -0.378 3.792 4.170 -0.000 0.000 0.241 338 I C 2.424 178.405 176.117 -0.226 0.000 1.070 338 I CA 2.032 63.375 61.300 0.072 0.000 1.327 338 I CB -0.468 37.552 38.000 0.034 0.000 1.034 338 I HN 0.001 nan 8.210 nan 0.000 0.405 339 A N -0.501 122.277 122.820 -0.070 0.000 1.972 339 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 339 A C 2.171 179.737 177.584 -0.030 0.000 1.169 339 A CA 1.459 53.444 52.037 -0.088 0.000 0.635 339 A CB -1.045 17.964 19.000 0.014 0.000 0.810 339 A HN 0.622 nan 8.150 nan 0.000 0.446 340 Y N 0.721 120.967 120.300 -0.089 0.000 2.070 340 Y HA -0.137 4.413 4.550 -0.000 0.000 0.280 340 Y C 2.546 178.327 175.900 -0.198 0.000 1.148 340 Y CA 1.669 59.690 58.100 -0.132 0.000 1.125 340 Y CB -0.872 37.578 38.460 -0.017 0.000 0.975 340 Y HN 0.252 nan 8.280 nan 0.000 0.492 341 G N -2.056 106.718 108.800 -0.044 0.000 2.498 341 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 341 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 341 G C 1.283 176.048 174.900 -0.224 0.000 1.119 341 G CA 0.981 45.911 45.100 -0.284 0.000 0.766 341 G HN 0.631 nan 8.290 nan 0.000 0.552 342 H N 0.183 119.158 119.070 -0.158 0.000 2.462 342 H HA -0.051 4.505 4.556 -0.000 0.000 0.292 342 H C 2.864 178.090 175.328 -0.170 0.000 1.049 342 H CA 0.896 56.881 56.048 -0.105 0.000 1.334 342 H CB 0.355 30.058 29.762 -0.098 0.000 1.404 342 H HN 0.552 nan 8.280 nan 0.000 0.544 343 S N 0.344 115.934 115.700 -0.183 0.000 2.428 343 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 343 S C 1.669 176.083 174.600 -0.311 0.000 1.014 343 S CA 0.606 58.626 58.200 -0.299 0.000 0.957 343 S CB -0.362 62.561 63.200 -0.462 0.000 0.784 343 S HN 0.175 nan 8.310 nan 0.000 0.499 344 F N 2.441 122.268 119.950 -0.205 0.000 2.187 344 F HA 0.378 4.905 4.527 -0.000 0.000 0.295 344 F C 2.894 178.594 175.800 -0.167 0.000 1.091 344 F CA 0.016 57.898 58.000 -0.197 0.000 1.308 344 F CB -1.245 37.615 39.000 -0.234 0.000 1.030 344 F HN 0.296 nan 8.300 nan 0.000 0.487 345 A N 0.398 123.245 122.820 0.046 0.000 1.908 345 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 345 A C 2.289 179.843 177.584 -0.050 0.000 1.181 345 A CA 2.401 54.436 52.037 -0.005 0.000 0.627 345 A CB -1.428 17.646 19.000 0.123 0.000 0.818 345 A HN 0.296 nan 8.150 nan 0.000 0.445 346 V N -3.201 116.692 119.914 -0.034 0.000 2.871 346 V HA -0.013 4.106 4.120 -0.000 0.000 0.256 346 V C 1.523 177.608 176.094 -0.015 0.000 1.082 346 V CA 1.797 64.077 62.300 -0.034 0.000 1.105 346 V CB -0.545 31.258 31.823 -0.033 0.000 0.713 346 V HN 0.411 nan 8.190 nan 0.000 0.473 347 E N 0.495 120.691 120.200 -0.008 0.000 2.489 347 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 347 E C 1.127 177.722 176.600 -0.008 0.000 1.057 347 E CA 0.763 57.172 56.400 0.015 0.000 0.866 347 E CB 0.493 30.214 29.700 0.035 0.000 0.916 347 E HN 0.790 nan 8.360 nan 0.000 0.500 348 S N 0.241 115.893 115.700 -0.080 0.000 3.091 348 S HA -0.176 4.293 4.470 -0.000 0.000 0.275 348 S C 0.021 174.511 174.600 -0.183 0.000 1.306 348 S CA 0.620 58.722 58.200 -0.163 0.000 1.083 348 S CB -1.340 61.855 63.200 -0.008 0.000 1.313 348 S HN 0.340 nan 8.310 nan 0.000 0.673 349 E N 1.073 121.198 120.200 -0.125 0.000 2.052 349 E HA 0.251 4.601 4.350 -0.000 0.000 0.283 349 E C 1.070 177.570 176.600 -0.167 0.000 1.071 349 E CA -0.417 55.926 56.400 -0.094 0.000 0.851 349 E CB 0.352 29.997 29.700 -0.091 0.000 1.066 349 E HN 0.450 nan 8.360 nan 0.000 0.396 350 H N 2.223 121.280 119.070 -0.021 0.000 2.399 350 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 350 H C 0.801 176.097 175.328 -0.054 0.000 1.048 350 H CA 0.608 56.651 56.048 -0.009 0.000 1.370 350 H CB 0.517 30.290 29.762 0.019 0.000 1.428 350 H HN 0.481 nan 8.280 nan 0.000 0.534 351 D N 1.260 121.694 120.400 0.057 0.000 2.104 351 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 351 D C 2.248 178.473 176.300 -0.125 0.000 0.994 351 D CA 1.091 55.081 54.000 -0.016 0.000 0.830 351 D CB -0.074 40.711 40.800 -0.026 0.000 0.959 351 D HN 0.511 nan 8.370 nan 0.000 0.452 352 Q N 0.605 120.228 119.800 -0.296 0.000 2.046 352 Q HA 0.042 4.382 4.340 -0.000 0.000 0.200 352 Q C 1.281 176.999 176.000 -0.470 0.000 0.975 352 Q CA 0.780 56.214 55.803 -0.616 0.000 0.836 352 Q CB -0.086 27.854 28.738 -1.330 0.000 0.896 352 Q HN 0.141 nan 8.270 nan 0.000 0.428 356 A N -0.645 122.201 122.820 0.044 0.000 1.968 356 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 356 A C 1.824 179.472 177.584 0.107 0.000 1.169 356 A CA 1.804 53.918 52.037 0.129 0.000 0.638 356 A CB -0.696 18.542 19.000 0.397 0.000 0.812 356 A HN 0.614 nan 8.150 nan 0.000 0.446 357 Y N -1.567 118.755 120.300 0.038 0.000 2.314 357 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 357 Y C 1.979 177.789 175.900 -0.149 0.000 1.129 357 Y CA 0.391 58.437 58.100 -0.089 0.000 1.201 357 Y CB -0.810 37.513 38.460 -0.228 0.000 0.999 357 Y HN 0.351 nan 8.280 nan 0.000 0.541 358 F N 0.037 120.041 119.950 0.090 0.000 2.206 358 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 358 F C 2.649 178.439 175.800 -0.017 0.000 1.090 358 F CA 1.741 59.756 58.000 0.025 0.000 1.323 358 F CB -1.151 37.846 39.000 -0.006 0.000 1.028 358 F HN 0.087 nan 8.300 nan 0.000 0.492 359 T N -1.841 112.750 114.554 0.063 0.000 2.708 359 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 359 T C 2.182 176.859 174.700 -0.038 0.000 1.037 359 T CA 1.108 63.124 62.100 -0.139 0.000 1.146 359 T CB -0.984 67.523 68.868 -0.602 0.000 0.865 359 T HN 0.163 nan 8.240 nan 0.000 0.435 360 A N 1.597 124.453 122.820 0.060 0.000 2.070 360 A HA 0.354 4.674 4.320 -0.000 0.000 0.220 360 A C 2.714 180.369 177.584 0.118 0.000 1.159 360 A CA 1.665 53.788 52.037 0.143 0.000 0.656 360 A CB -1.200 17.926 19.000 0.210 0.000 0.800 360 A HN 0.804 nan 8.150 nan 0.000 0.453 361 A N -1.039 121.852 122.820 0.119 0.000 1.929 361 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 361 A C 2.069 179.731 177.584 0.131 0.000 1.176 361 A CA 1.423 53.543 52.037 0.139 0.000 0.628 361 A CB -0.264 18.850 19.000 0.191 0.000 0.816 361 A HN 0.477 nan 8.150 nan 0.000 0.444 362 Q N -0.141 119.723 119.800 0.107 0.000 2.212 362 Q HA 0.177 4.517 4.340 -0.000 0.000 0.199 362 Q C 0.940 176.983 176.000 0.071 0.000 0.950 362 Q CA 0.356 56.208 55.803 0.082 0.000 0.863 362 Q CB -0.516 28.253 28.738 0.051 0.000 0.944 362 Q HN 0.629 nan 8.270 nan 0.000 0.465 366 G N 0.141 109.021 108.800 0.134 0.000 2.205 366 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 366 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 366 G C 0.071 175.104 174.900 0.222 0.000 0.980 366 G CA 0.352 45.533 45.100 0.134 0.000 0.632 366 G HN 0.684 nan 8.290 nan 0.000 0.533 367 C N 2.989 122.449 119.300 0.267 0.000 2.394 367 C HA 0.606 5.066 4.460 -0.000 0.000 0.362 367 C C 2.015 177.217 174.990 0.353 0.000 1.268 367 C CA 0.057 59.318 59.018 0.405 0.000 1.828 367 C CB -0.303 27.614 27.740 0.295 0.000 2.442 367 C HN 0.536 nan 8.230 nan 0.000 0.549 368 H N 4.696 123.966 119.070 0.332 0.000 2.551 368 H HA 0.034 4.590 4.556 -0.000 0.000 0.266 368 H C 1.422 176.828 175.328 0.131 0.000 0.964 368 H CA 0.901 57.079 56.048 0.216 0.000 1.180 368 H CB -0.149 29.755 29.762 0.238 0.000 1.408 368 H HN 0.733 nan 8.280 nan 0.000 0.563 369 L N 0.596 121.569 121.223 -0.418 0.000 2.072 369 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 369 L C -1.138 175.701 176.870 -0.052 0.000 1.079 369 L CA 0.098 54.716 54.840 -0.369 0.000 0.752 369 L CB -1.165 40.799 42.059 -0.158 0.000 0.906 369 L HN 0.273 nan 8.230 nan 0.000 0.436 373 Y N 1.658 121.766 120.300 -0.320 0.000 2.365 373 Y HA 0.207 4.757 4.550 -0.000 0.000 0.293 373 Y C 2.439 177.934 175.900 -0.674 0.000 1.119 373 Y CA 1.786 59.546 58.100 -0.568 0.000 1.203 373 Y CB -0.329 37.510 38.460 -1.035 0.000 1.026 373 Y HN 0.326 nan 8.280 nan 0.000 0.549 374 I N -2.917 117.264 120.570 -0.648 0.000 2.439 374 I HA -0.003 4.167 4.170 -0.000 0.000 0.251 374 I C 2.360 177.986 176.117 -0.818 0.000 1.139 374 I CA 1.425 62.180 61.300 -0.908 0.000 1.438 374 I CB -1.128 35.995 38.000 -1.461 0.000 1.085 374 I HN 0.126 nan 8.210 nan 0.000 0.427 375 G N 2.198 110.608 108.800 -0.650 0.000 2.421 375 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 375 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 375 G C 1.621 176.170 174.900 -0.585 0.000 1.171 375 G CA 0.954 45.615 45.100 -0.730 0.000 0.775 375 G HN 0.352 nan 8.290 nan 0.000 0.543 376 L N 0.662 121.763 121.223 -0.204 0.000 1.994 376 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 376 L C 2.623 179.547 176.870 0.090 0.000 1.071 376 L CA 1.973 56.903 54.840 0.151 0.000 0.745 376 L CB -0.615 41.562 42.059 0.196 0.000 0.892 376 L HN 0.138 nan 8.230 nan 0.000 0.431 377 E N -0.929 119.274 120.200 0.006 0.000 2.118 377 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 377 E C 2.224 178.847 176.600 0.038 0.000 0.992 377 E CA 1.349 57.791 56.400 0.070 0.000 0.804 377 E CB -0.433 29.286 29.700 0.033 0.000 0.741 377 E HN 0.553 nan 8.360 nan 0.000 0.458 378 Y N 0.532 120.812 120.300 -0.034 0.000 2.333 378 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 378 Y C 2.476 178.369 175.900 -0.010 0.000 1.144 378 Y CA 1.028 59.108 58.100 -0.033 0.000 1.228 378 Y CB -0.801 37.617 38.460 -0.069 0.000 0.985 378 Y HN 0.072 nan 8.280 nan 0.000 0.542 379 G N -0.409 108.488 108.800 0.162 0.000 2.421 379 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 379 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 379 G C 1.214 176.185 174.900 0.117 0.000 1.143 379 G CA 0.492 45.681 45.100 0.148 0.000 0.784 379 G HN 0.396 nan 8.290 nan 0.000 0.541 380 L N 1.593 122.881 121.223 0.108 0.000 2.672 380 L HA 0.290 4.630 4.340 -0.000 0.000 0.236 380 L C 1.580 178.400 176.870 -0.083 0.000 1.186 380 L CA 0.767 55.642 54.840 0.059 0.000 0.977 380 L CB -0.158 41.991 42.059 0.151 0.000 1.203 380 L HN 0.269 nan 8.230 nan 0.000 0.448 381 T N -5.744 108.796 114.554 -0.023 0.000 3.253 381 T HA 0.168 4.518 4.350 -0.000 0.000 0.299 381 T C 0.594 175.301 174.700 0.013 0.000 0.927 381 T CA -0.220 61.850 62.100 -0.050 0.000 0.926 381 T CB 0.098 68.950 68.868 -0.027 0.000 1.183 381 T HN 0.201 nan 8.240 nan 0.000 0.557 382 N N 1.159 119.878 118.700 0.031 0.000 2.967 382 N HA -0.122 4.618 4.740 -0.000 0.000 0.241 382 N C -0.690 174.834 175.510 0.023 0.000 0.983 382 N CA 0.702 53.768 53.050 0.025 0.000 0.918 382 N CB -2.051 36.443 38.487 0.012 0.000 1.109 382 N HN 0.547 nan 8.380 nan 0.000 0.567 383 N N 0.834 119.561 118.700 0.045 0.000 3.259 383 N HA 0.101 4.841 4.740 -0.000 0.000 0.308 383 N C 1.137 176.640 175.510 -0.011 0.000 1.334 383 N CA 0.601 53.645 53.050 -0.009 0.000 1.202 383 N CB 0.256 38.714 38.487 -0.048 0.000 1.485 383 N HN 0.444 nan 8.380 nan 0.000 0.549 384 S N -0.092 115.609 115.700 0.003 0.000 2.423 384 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 384 S C 1.749 176.347 174.600 -0.003 0.000 1.014 384 S CA 0.786 58.995 58.200 0.016 0.000 0.965 384 S CB 0.117 63.325 63.200 0.014 0.000 0.785 384 S HN 0.346 nan 8.310 nan 0.000 0.495 385 K N 0.570 120.951 120.400 -0.032 0.000 2.228 385 K HA 0.240 4.560 4.320 -0.000 0.000 0.202 385 K C 2.009 178.572 176.600 -0.061 0.000 1.051 385 K CA 0.611 56.875 56.287 -0.039 0.000 0.960 385 K CB -0.145 32.328 32.500 -0.044 0.000 0.743 385 K HN 0.386 nan 8.250 nan 0.000 0.458 386 L N -0.006 121.148 121.223 -0.114 0.000 2.162 386 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 386 L C 2.439 179.325 176.870 0.025 0.000 1.086 386 L CA 0.843 55.592 54.840 -0.152 0.000 0.778 386 L CB -0.346 41.402 42.059 -0.519 0.000 0.928 386 L HN 0.221 nan 8.230 nan 0.000 0.446 387 A N -0.385 122.440 122.820 0.009 0.000 1.908 387 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 387 A C 2.226 179.741 177.584 -0.114 0.000 1.181 387 A CA 1.679 53.688 52.037 -0.046 0.000 0.627 387 A CB -0.519 18.459 19.000 -0.038 0.000 0.818 387 A HN 0.379 nan 8.150 nan 0.000 0.445 388 E N 0.098 120.305 120.200 0.011 0.000 2.130 388 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 388 E C 2.233 178.849 176.600 0.026 0.000 0.998 388 E CA 1.158 57.595 56.400 0.061 0.000 0.806 388 E CB -0.223 29.501 29.700 0.039 0.000 0.738 388 E HN 0.599 nan 8.360 nan 0.000 0.459 389 R N -0.973 119.508 120.500 -0.033 0.000 2.066 389 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 389 R C 2.440 178.624 176.300 -0.192 0.000 1.131 389 R CA 1.468 57.481 56.100 -0.145 0.000 0.955 389 R CB -0.353 29.777 30.300 -0.283 0.000 0.851 389 R HN 0.209 nan 8.270 nan 0.000 0.432 390 F N -0.711 119.179 119.950 -0.099 0.000 2.293 390 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 390 F C 1.956 177.727 175.800 -0.048 0.000 1.089 390 F CA 0.655 58.595 58.000 -0.100 0.000 1.377 390 F CB -0.242 38.655 39.000 -0.173 0.000 1.051 390 F HN -0.100 nan 8.300 nan 0.000 0.511 391 F N 0.652 120.681 119.950 0.131 0.000 2.102 391 F HA -0.203 4.323 4.527 -0.000 0.000 0.298 391 F C 2.841 178.642 175.800 0.002 0.000 1.105 391 F CA 1.218 59.226 58.000 0.013 0.000 1.239 391 F CB -1.618 37.326 39.000 -0.093 0.000 0.991 391 F HN -0.037 nan 8.300 nan 0.000 0.474 392 S N -0.550 115.262 115.700 0.187 0.000 2.419 392 S HA -0.205 4.265 4.470 -0.000 0.000 0.233 392 S C 1.781 176.431 174.600 0.083 0.000 1.016 392 S CA 1.006 59.270 58.200 0.108 0.000 0.974 392 S CB -0.702 62.540 63.200 0.070 0.000 0.786 392 S HN 0.514 nan 8.310 nan 0.000 0.492 393 Q N 0.997 120.837 119.800 0.065 0.000 2.083 393 Q HA 0.131 4.471 4.340 -0.000 0.000 0.198 393 Q C 2.625 178.701 176.000 0.127 0.000 0.969 393 Q CA 1.223 57.060 55.803 0.057 0.000 0.838 393 Q CB -0.443 28.290 28.738 -0.009 0.000 0.900 393 Q HN 0.749 nan 8.270 nan 0.000 0.436 394 A N 0.935 123.868 122.820 0.188 0.000 1.930 394 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 394 A C 2.040 179.741 177.584 0.194 0.000 1.175 394 A CA 0.868 53.057 52.037 0.254 0.000 0.627 394 A CB -0.599 18.585 19.000 0.307 0.000 0.815 394 A HN 0.272 nan 8.150 nan 0.000 0.443 395 L N 0.638 121.953 121.223 0.152 0.000 2.131 395 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 395 L C 2.865 179.781 176.870 0.075 0.000 1.092 395 L CA 1.504 56.408 54.840 0.107 0.000 0.759 395 L CB -0.356 41.770 42.059 0.113 0.000 0.903 395 L HN 0.624 nan 8.230 nan 0.000 0.435 396 S N -0.760 114.986 115.700 0.076 0.000 2.453 396 S HA -0.047 4.422 4.470 -0.000 0.000 0.231 396 S C 1.666 176.289 174.600 0.038 0.000 1.005 396 S CA 0.547 58.778 58.200 0.052 0.000 0.949 396 S CB -0.278 62.951 63.200 0.048 0.000 0.774 396 S HN 0.366 nan 8.310 nan 0.000 0.510 397 I N 1.369 121.970 120.570 0.050 0.000 2.594 397 I HA 0.236 4.406 4.170 -0.000 0.000 0.237 397 I C 1.510 177.594 176.117 -0.054 0.000 1.071 397 I CA 0.628 61.946 61.300 0.030 0.000 1.427 397 I CB -0.273 37.799 38.000 0.120 0.000 1.218 397 I HN 0.310 nan 8.210 nan 0.000 0.444 398 A N 1.552 124.271 122.820 -0.168 0.000 3.000 398 A HA 0.420 4.739 4.320 -0.000 0.000 0.315 398 A C -1.967 175.551 177.584 -0.111 0.000 1.434 398 A CA -1.223 50.671 52.037 -0.238 0.000 1.108 398 A CB -0.490 18.134 19.000 -0.627 0.000 1.171 398 A HN 0.114 nan 8.150 nan 0.000 0.524 399 P HA -0.049 nan 4.420 nan 0.000 0.226 399 P C 0.545 177.843 177.300 -0.004 0.000 1.153 399 P CA 1.023 64.123 63.100 -0.000 0.000 0.777 399 P CB 0.448 32.151 31.700 0.004 0.000 0.794 400 E N -0.437 119.738 120.200 -0.042 0.000 2.437 400 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 400 E C -0.234 176.314 176.600 -0.086 0.000 1.029 400 E CA 0.059 56.426 56.400 -0.055 0.000 0.948 400 E CB -0.396 29.263 29.700 -0.069 0.000 1.082 400 E HN 0.189 nan 8.360 nan 0.000 0.456 401 D N 1.071 121.431 120.400 -0.066 0.000 2.317 401 D HA 0.139 4.779 4.640 -0.000 0.000 0.234 401 D C -1.831 174.422 176.300 -0.080 0.000 1.112 401 D CA -2.320 51.626 54.000 -0.090 0.000 0.840 401 D CB 1.724 42.543 40.800 0.031 0.000 1.078 401 D HN -0.163 nan 8.370 nan 0.000 0.486 402 P HA 0.008 nan 4.420 nan 0.000 0.229 402 P C 1.118 178.444 177.300 0.044 0.000 1.160 402 P CA 0.372 63.404 63.100 -0.112 0.000 0.777 402 P CB 0.099 31.658 31.700 -0.235 0.000 0.814 403 F N -0.394 119.602 119.950 0.076 0.000 2.146 403 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 403 F C 1.693 177.523 175.800 0.050 0.000 1.096 403 F CA 0.049 58.091 58.000 0.071 0.000 1.275 403 F CB -1.768 37.256 39.000 0.040 0.000 1.008 403 F HN -0.282 nan 8.300 nan 0.000 0.480 407 E N 1.540 121.760 120.200 0.032 0.000 2.152 407 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 407 E C 2.282 178.512 176.600 -0.617 0.000 0.983 407 E CA 1.082 57.378 56.400 -0.174 0.000 0.818 407 E CB 0.001 29.601 29.700 -0.167 0.000 0.758 407 E HN 0.258 nan 8.360 nan 0.000 0.467 408 V N 1.382 120.706 119.914 -0.982 0.000 2.287 408 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 408 V C 2.399 177.976 176.094 -0.862 0.000 1.053 408 V CA 2.199 63.760 62.300 -1.232 0.000 1.027 408 V CB -1.066 29.792 31.823 -1.608 0.000 0.646 408 V HN 0.371 nan 8.190 nan 0.000 0.447 409 G N -0.933 107.402 108.800 -0.774 0.000 2.421 409 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 409 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 409 G C 1.674 176.217 174.900 -0.595 0.000 1.143 409 G CA 0.907 45.595 45.100 -0.687 0.000 0.784 409 G HN 0.340 nan 8.290 nan 0.000 0.541 410 V N 0.739 120.359 119.914 -0.491 0.000 2.255 410 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 410 V C 3.068 179.186 176.094 0.041 0.000 1.051 410 V CA 1.830 64.086 62.300 -0.074 0.000 1.018 410 V CB -0.442 31.390 31.823 0.014 0.000 0.641 410 V HN 0.255 nan 8.190 nan 0.000 0.445 411 V N 0.209 120.116 119.914 -0.012 0.000 2.287 411 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 411 V C 2.679 178.809 176.094 0.059 0.000 1.053 411 V CA 2.123 64.471 62.300 0.080 0.000 1.027 411 V CB -1.277 30.645 31.823 0.165 0.000 0.646 411 V HN 0.587 nan 8.190 nan 0.000 0.447 412 A N -0.597 122.209 122.820 -0.023 0.000 1.978 412 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 412 A C 2.119 179.721 177.584 0.030 0.000 1.170 412 A CA 2.000 54.028 52.037 -0.016 0.000 0.636 412 A CB -0.767 18.212 19.000 -0.035 0.000 0.810 412 A HN 0.577 nan 8.150 nan 0.000 0.448 413 F N 0.444 120.379 119.950 -0.025 0.000 2.171 413 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 413 F C 2.423 178.268 175.800 0.075 0.000 1.090 413 F CA 2.230 60.290 58.000 0.099 0.000 1.293 413 F CB -0.117 39.003 39.000 0.199 0.000 1.013 413 F HN 0.291 nan 8.300 nan 0.000 0.486 414 Q N -0.160 119.796 119.800 0.261 0.000 2.245 414 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 414 Q C 1.280 177.269 176.000 -0.019 0.000 0.955 414 Q CA 0.881 56.785 55.803 0.168 0.000 0.870 414 Q CB -0.150 28.714 28.738 0.209 0.000 0.945 414 Q HN 0.434 nan 8.270 nan 0.000 0.461 415 N N -0.164 118.496 118.700 -0.067 0.000 2.609 415 N HA -0.041 4.699 4.740 -0.000 0.000 0.190 415 N C 0.950 176.294 175.510 -0.277 0.000 1.157 415 N CA 1.090 54.066 53.050 -0.123 0.000 0.918 415 N CB 0.404 38.838 38.487 -0.088 0.000 0.978 415 N HN 0.397 nan 8.380 nan 0.000 0.448 416 G N 0.591 109.111 108.800 -0.466 0.000 2.179 416 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 416 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 416 G C -0.144 174.015 174.900 -1.236 0.000 0.977 416 G CA -0.142 44.392 45.100 -0.942 0.000 0.641 416 G HN 0.458 nan 8.290 nan 0.000 0.533 417 E N 0.643 120.433 120.200 -0.683 0.000 1.932 417 E HA 0.218 4.568 4.350 -0.000 0.000 0.259 417 E C 0.920 177.368 176.600 -0.254 0.000 1.099 417 E CA -0.828 55.322 56.400 -0.416 0.000 0.970 417 E CB 0.037 29.626 29.700 -0.185 0.000 1.143 417 E HN 0.515 nan 8.360 nan 0.000 0.441 418 W N 1.504 122.766 121.300 -0.064 0.000 2.476 418 W HA -0.023 4.637 4.660 -0.000 0.000 0.281 418 W C 1.909 178.448 176.519 0.033 0.000 1.230 418 W CA 0.401 57.723 57.345 -0.038 0.000 1.287 418 W CB -0.116 29.301 29.460 -0.071 0.000 1.108 418 W HN 0.365 nan 8.180 nan 0.000 0.567 419 K N 0.539 121.066 120.400 0.212 0.000 2.116 419 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 419 K C 2.326 178.985 176.600 0.099 0.000 1.052 419 K CA 2.031 58.404 56.287 0.143 0.000 0.952 419 K CB -0.207 32.350 32.500 0.096 0.000 0.729 419 K HN 0.007 nan 8.250 nan 0.000 0.446 420 T N -1.512 113.092 114.554 0.083 0.000 2.857 420 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 420 T C 1.969 176.761 174.700 0.153 0.000 1.048 420 T CA 0.975 63.128 62.100 0.088 0.000 1.139 420 T CB -0.353 68.585 68.868 0.116 0.000 0.874 420 T HN 0.163 nan 8.240 nan 0.000 0.455 421 A N 1.425 124.333 122.820 0.146 0.000 2.032 421 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 421 A C 2.273 179.881 177.584 0.041 0.000 1.165 421 A CA 2.030 54.110 52.037 0.070 0.000 0.645 421 A CB -0.887 18.230 19.000 0.194 0.000 0.807 421 A HN 0.791 nan 8.150 nan 0.000 0.453 422 E N 0.201 120.487 120.200 0.142 0.000 2.112 422 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 422 E C 1.954 178.601 176.600 0.078 0.000 0.979 422 E CA 1.276 57.774 56.400 0.163 0.000 0.814 422 E CB -0.092 29.698 29.700 0.150 0.000 0.762 422 E HN 0.796 nan 8.360 nan 0.000 0.460 423 K N -0.712 119.666 120.400 -0.037 0.000 2.148 423 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 423 K C 1.658 178.120 176.600 -0.230 0.000 1.050 423 K CA 1.270 57.449 56.287 -0.180 0.000 0.942 423 K CB -0.471 31.823 32.500 -0.343 0.000 0.724 423 K HN 0.164 nan 8.250 nan 0.000 0.446 424 W N 0.019 121.256 121.300 -0.105 0.000 2.409 424 W HA 0.082 4.742 4.660 -0.000 0.000 0.299 424 W C 1.665 178.137 176.519 -0.078 0.000 1.203 424 W CA -0.081 57.169 57.345 -0.158 0.000 1.298 424 W CB -0.201 29.072 29.460 -0.312 0.000 1.127 424 W HN -0.073 nan 8.180 nan 0.000 0.528 425 F N 0.151 120.196 119.950 0.158 0.000 2.186 425 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 425 F C 2.131 177.960 175.800 0.048 0.000 1.090 425 F CA 1.076 59.108 58.000 0.053 0.000 1.307 425 F CB -1.325 37.655 39.000 -0.034 0.000 1.019 425 F HN -0.178 nan 8.300 nan 0.000 0.489 426 L N -0.654 120.697 121.223 0.214 0.000 2.056 426 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 426 L C 2.057 178.977 176.870 0.083 0.000 1.078 426 L CA 1.298 56.211 54.840 0.121 0.000 0.749 426 L CB -0.635 41.468 42.059 0.073 0.000 0.901 426 L HN 0.018 nan 8.230 nan 0.000 0.433 427 D N 0.373 120.804 120.400 0.053 0.000 2.108 427 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 427 D C 2.108 178.457 176.300 0.081 0.000 0.995 427 D CA 1.772 55.793 54.000 0.034 0.000 0.834 427 D CB -0.108 40.703 40.800 0.018 0.000 0.967 427 D HN 0.296 nan 8.370 nan 0.000 0.446 428 A N -0.462 122.454 122.820 0.159 0.000 2.225 428 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 428 A C 1.906 179.562 177.584 0.121 0.000 1.164 428 A CA 0.714 52.845 52.037 0.157 0.000 0.710 428 A CB -0.393 18.780 19.000 0.288 0.000 0.780 428 A HN 0.279 nan 8.150 nan 0.000 0.473 429 L N -0.862 120.435 121.223 0.123 0.000 2.253 429 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 429 L C 1.966 178.854 176.870 0.030 0.000 1.078 429 L CA 1.613 56.507 54.840 0.091 0.000 0.805 429 L CB -0.469 41.664 42.059 0.123 0.000 0.963 429 L HN 0.431 nan 8.230 nan 0.000 0.459 430 E N 0.348 120.563 120.200 0.025 0.000 2.007 430 E HA -0.302 4.048 4.350 -0.000 0.000 0.203 430 E C 2.160 178.738 176.600 -0.038 0.000 1.020 430 E CA 2.084 58.481 56.400 -0.006 0.000 0.845 430 E CB -0.308 29.387 29.700 -0.009 0.000 0.779 430 E HN 0.493 nan 8.360 nan 0.000 0.466 431 K N 0.321 120.694 120.400 -0.045 0.000 2.286 431 K HA -0.179 4.141 4.320 -0.000 0.000 0.203 431 K C 1.924 178.444 176.600 -0.134 0.000 1.045 431 K CA 1.840 58.078 56.287 -0.083 0.000 0.935 431 K CB -1.614 30.838 32.500 -0.081 0.000 0.737 431 K HN 0.279 nan 8.250 nan 0.000 0.460 432 I N 0.175 120.663 120.570 -0.137 0.000 2.368 432 I HA 0.256 4.426 4.170 -0.000 0.000 0.238 432 I C 2.843 178.861 176.117 -0.165 0.000 1.076 432 I CA 2.057 63.234 61.300 -0.204 0.000 1.397 432 I CB -1.604 36.255 38.000 -0.235 0.000 1.141 432 I HN 0.563 nan 8.210 nan 0.000 0.430 433 K N 0.890 121.221 120.400 -0.115 0.000 2.160 433 K HA 0.242 4.562 4.320 -0.000 0.000 0.206 433 K C 1.867 178.424 176.600 -0.072 0.000 1.047 433 K CA 1.827 58.064 56.287 -0.083 0.000 0.930 433 K CB -1.521 30.956 32.500 -0.037 0.000 0.720 433 K HN 1.516 nan 8.250 nan 0.000 0.450 434 A N 0.183 122.961 122.820 -0.071 0.000 2.790 434 A HA 0.618 4.938 4.320 -0.000 0.000 0.225 434 A C 1.617 179.157 177.584 -0.074 0.000 1.904 434 A CA 0.284 52.284 52.037 -0.061 0.000 0.878 434 A CB -0.893 18.075 19.000 -0.054 0.000 1.774 434 A HN 1.584 nan 8.150 nan 0.000 0.714 435 I N -1.855 118.675 120.570 -0.067 0.000 3.087 435 I HA 0.334 4.504 4.170 -0.000 0.000 0.318 435 I C 1.746 177.808 176.117 -0.091 0.000 1.209 435 I CA 1.130 62.390 61.300 -0.066 0.000 1.460 435 I CB -1.708 36.257 38.000 -0.060 0.000 1.306 435 I HN 2.403 nan 8.210 nan 0.000 0.560 436 G N 2.506 111.261 108.800 -0.076 0.000 2.225 436 G HA2 0.070 4.030 3.960 -0.000 0.000 0.267 436 G HA3 0.070 4.030 3.960 -0.000 0.000 0.267 436 G C 0.266 175.090 174.900 -0.126 0.000 1.024 436 G CA 1.120 46.163 45.100 -0.096 0.000 0.784 436 G HN 2.789 nan 8.290 nan 0.000 0.507 437 N N -0.710 117.929 118.700 -0.103 0.000 2.497 437 N HA 0.798 5.538 4.740 -0.000 0.000 0.271 437 N C 0.293 175.753 175.510 -0.084 0.000 1.142 437 N CA 1.751 54.735 53.050 -0.109 0.000 0.965 437 N CB 0.488 38.921 38.487 -0.089 0.000 1.077 437 N HN 1.661 nan 8.380 nan 0.000 0.462 438 E N -0.697 119.448 120.200 -0.091 0.000 2.475 438 E HA 0.792 5.142 4.350 -0.000 0.000 0.221 438 E C 1.863 178.429 176.600 -0.058 0.000 0.793 438 E CA 0.235 56.601 56.400 -0.056 0.000 0.922 438 E CB -0.365 29.314 29.700 -0.035 0.000 1.778 438 E HN 1.569 nan 8.360 nan 0.000 0.392 439 V N -0.793 119.103 119.914 -0.030 0.000 2.428 439 V HA 0.114 4.234 4.120 -0.000 0.000 0.255 439 V C 2.357 178.424 176.094 -0.045 0.000 1.080 439 V CA 4.334 66.624 62.300 -0.017 0.000 1.083 439 V CB -2.086 29.741 31.823 0.007 0.000 0.665 439 V HN 2.507 nan 8.190 nan 0.000 0.461 440 T N -2.757 111.738 114.554 -0.098 0.000 3.946 440 T HA 0.284 4.634 4.350 -0.000 0.000 0.356 440 T C 1.037 175.546 174.700 -0.319 0.000 0.758 440 T CA 1.849 63.795 62.100 -0.257 0.000 1.911 440 T CB -2.177 66.499 68.868 -0.319 0.000 1.835 440 T HN 2.631 nan 8.240 nan 0.000 0.807 441 V N -2.591 117.313 119.914 -0.016 0.000 5.662 441 V HA 0.575 4.695 4.120 -0.000 0.000 0.933 441 V C 0.117 176.383 176.094 0.287 0.000 2.610 441 V CA 0.957 63.465 62.300 0.346 0.000 4.575 441 V CB -0.658 31.435 31.823 0.449 0.000 0.623 441 V HN 1.516 nan 8.190 nan 0.000 0.666 442 D N 1.087 121.596 120.400 0.181 0.000 2.346 442 D HA 0.586 5.226 4.640 -0.000 0.000 0.267 442 D C 1.248 177.624 176.300 0.127 0.000 1.320 442 D CA 1.167 55.238 54.000 0.119 0.000 0.951 442 D CB 0.210 41.053 40.800 0.071 0.000 1.079 442 D HN 2.326 nan 8.370 nan 0.000 0.509 443 K N -0.043 120.413 120.400 0.092 0.000 3.548 443 K HA -0.210 4.110 4.320 -0.000 0.000 0.310 443 K C 0.524 177.170 176.600 0.077 0.000 1.282 443 K CA 1.639 57.955 56.287 0.047 0.000 1.008 443 K CB -2.699 29.801 32.500 -0.000 0.000 1.265 443 K HN 1.370 nan 8.250 nan 0.000 0.430 444 W N 0.256 121.538 121.300 -0.029 0.000 2.237 444 W HA 0.517 5.177 4.660 -0.000 0.000 0.335 444 W C 1.166 177.675 176.519 -0.017 0.000 1.230 444 W CA 0.292 57.621 57.345 -0.026 0.000 1.253 444 W CB 1.099 30.567 29.460 0.014 0.000 1.129 444 W HN 0.429 nan 8.180 nan 0.000 0.590 445 E N 3.203 122.615 120.200 -1.313 0.000 1.728 445 E HA -0.070 4.280 4.350 -0.000 0.000 0.184 445 E C -1.768 174.024 176.600 -1.346 0.000 0.835 445 E CA 0.191 55.742 56.400 -1.414 0.000 1.178 445 E CB -0.754 28.683 29.700 -0.438 0.000 3.283 445 E HN 0.314 nan 8.360 nan 0.000 0.662 446 P HA -0.111 nan 4.420 nan 0.000 0.215 446 P C 1.854 178.854 177.300 -0.501 0.000 1.157 446 P CA 1.402 64.128 63.100 -0.623 0.000 0.874 446 P CB -0.155 31.286 31.700 -0.432 0.000 0.790 447 L N -0.757 120.226 121.223 -0.401 0.000 2.064 447 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 447 L C 2.151 178.861 176.870 -0.267 0.000 1.077 447 L CA 1.909 56.724 54.840 -0.043 0.000 0.766 447 L CB -1.359 41.023 42.059 0.538 0.000 0.890 447 L HN -0.087 nan 8.230 nan 0.000 0.435 448 L N -0.611 120.492 121.223 -0.199 0.000 2.109 448 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 448 L C 2.393 179.057 176.870 -0.342 0.000 1.086 448 L CA 1.489 56.212 54.840 -0.195 0.000 0.760 448 L CB -0.951 41.109 42.059 0.002 0.000 0.910 448 L HN 0.503 nan 8.230 nan 0.000 0.437 449 N N 0.833 119.343 118.700 -0.316 0.000 2.364 449 N HA -0.190 4.550 4.740 -0.000 0.000 0.183 449 N C 1.306 176.625 175.510 -0.320 0.000 1.022 449 N CA 1.088 53.981 53.050 -0.263 0.000 0.883 449 N CB -0.047 38.350 38.487 -0.151 0.000 0.965 449 N HN 0.500 nan 8.380 nan 0.000 0.438 450 N N 0.273 118.659 118.700 -0.524 0.000 2.207 450 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 450 N C 1.805 176.912 175.510 -0.672 0.000 1.020 450 N CA 0.564 53.163 53.050 -0.752 0.000 0.858 450 N CB 0.051 37.757 38.487 -1.301 0.000 0.991 450 N HN 0.233 nan 8.380 nan 0.000 0.427 451 L N 0.816 121.571 121.223 -0.780 0.000 2.156 451 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 451 L C 2.583 179.067 176.870 -0.643 0.000 1.095 451 L CA 0.750 55.079 54.840 -0.853 0.000 0.770 451 L CB -0.599 40.501 42.059 -1.597 0.000 0.914 451 L HN 0.200 nan 8.230 nan 0.000 0.439 452 G N -1.375 107.101 108.800 -0.540 0.000 2.450 452 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 452 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 452 G C 1.433 176.290 174.900 -0.072 0.000 1.130 452 G CA 0.607 45.491 45.100 -0.360 0.000 0.760 452 G HN 0.413 nan 8.290 nan 0.000 0.557 453 H N -0.048 118.949 119.070 -0.122 0.000 2.317 453 H HA -0.052 4.504 4.556 -0.000 0.000 0.304 453 H C 2.899 178.337 175.328 0.184 0.000 1.067 453 H CA 1.438 57.534 56.048 0.080 0.000 1.352 453 H CB -0.058 29.682 29.762 -0.036 0.000 1.398 453 H HN 0.215 nan 8.280 nan 0.000 0.510 454 V N 0.523 120.633 119.914 0.327 0.000 2.439 454 V HA -0.313 3.807 4.120 -0.000 0.000 0.253 454 V C 2.653 178.833 176.094 0.143 0.000 1.074 454 V CA 1.779 64.303 62.300 0.373 0.000 1.076 454 V CB -1.206 30.829 31.823 0.352 0.000 0.664 454 V HN 0.499 nan 8.190 nan 0.000 0.461 455 C N -0.537 118.818 119.300 0.090 0.000 2.519 455 C HA 0.101 4.560 4.460 -0.000 0.000 0.281 455 C C 2.805 177.748 174.990 -0.078 0.000 1.331 455 C CA 0.415 59.444 59.018 0.019 0.000 1.725 455 C CB -0.975 26.817 27.740 0.087 0.000 2.079 455 C HN 0.544 nan 8.230 nan 0.000 0.496 456 R N 1.443 121.936 120.500 -0.011 0.000 2.170 456 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 456 R C 1.921 178.141 176.300 -0.133 0.000 1.145 456 R CA 1.289 57.400 56.100 0.019 0.000 0.984 456 R CB -0.075 30.244 30.300 0.030 0.000 0.869 456 R HN 0.388 nan 8.270 nan 0.000 0.455 457 K N 0.275 120.532 120.400 -0.238 0.000 2.116 457 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 457 K C 1.758 178.025 176.600 -0.554 0.000 1.052 457 K CA 0.841 56.762 56.287 -0.610 0.000 0.952 457 K CB 0.065 32.015 32.500 -0.916 0.000 0.729 457 K HN 0.295 nan 8.250 nan 0.000 0.446 458 L N 0.463 121.514 121.223 -0.286 0.000 2.612 458 L HA 0.093 4.433 4.340 -0.000 0.000 0.230 458 L C 0.663 177.366 176.870 -0.279 0.000 1.140 458 L CA 0.101 54.835 54.840 -0.177 0.000 0.896 458 L CB -0.219 41.808 42.059 -0.053 0.000 1.065 458 L HN 0.182 nan 8.230 nan 0.000 0.447 459 K N 0.371 120.486 120.400 -0.475 0.000 3.446 459 K HA -0.189 4.131 4.320 -0.000 0.000 0.312 459 K C 0.155 176.202 176.600 -0.920 0.000 1.329 459 K CA 0.805 56.553 56.287 -0.899 0.000 0.935 459 K CB -0.816 31.388 32.500 -0.494 0.000 1.281 459 K HN 0.223 nan 8.250 nan 0.000 0.457 460 K N 0.894 120.992 120.400 -0.502 0.000 3.006 460 K HA 0.038 4.358 4.320 -0.000 0.000 0.265 460 K C 0.220 176.719 176.600 -0.169 0.000 1.279 460 K CA -0.227 55.902 56.287 -0.263 0.000 1.229 460 K CB -0.066 32.371 32.500 -0.105 0.000 1.555 460 K HN 0.178 nan 8.250 nan 0.000 0.300 461 Y N 0.377 120.648 120.300 -0.048 0.000 2.315 461 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 461 Y C 2.331 178.200 175.900 -0.051 0.000 1.154 461 Y CA 0.927 58.987 58.100 -0.067 0.000 1.229 461 Y CB -0.517 37.894 38.460 -0.083 0.000 0.980 461 Y HN 0.415 nan 8.280 nan 0.000 0.540 462 A N -0.196 122.677 122.820 0.088 0.000 1.898 462 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 462 A C 2.179 179.765 177.584 0.004 0.000 1.181 462 A CA 1.710 53.770 52.037 0.039 0.000 0.620 462 A CB -0.553 18.457 19.000 0.016 0.000 0.819 462 A HN 0.467 nan 8.150 nan 0.000 0.442 463 E N -0.515 119.684 120.200 -0.001 0.000 2.216 463 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 463 E C 2.092 178.713 176.600 0.034 0.000 0.988 463 E CA 0.582 56.966 56.400 -0.027 0.000 0.834 463 E CB -0.153 29.554 29.700 0.012 0.000 0.772 463 E HN 0.579 nan 8.360 nan 0.000 0.479 464 A N 1.180 124.057 122.820 0.095 0.000 1.824 464 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 464 A C 2.081 179.731 177.584 0.109 0.000 1.209 464 A CA 1.358 53.483 52.037 0.147 0.000 0.614 464 A CB -1.063 18.011 19.000 0.123 0.000 0.852 464 A HN 0.278 nan 8.150 nan 0.000 0.447 465 L N -0.200 121.056 121.223 0.055 0.000 2.113 465 L HA -0.372 3.968 4.340 -0.000 0.000 0.221 465 L C 2.244 179.109 176.870 -0.008 0.000 1.084 465 L CA 1.850 56.693 54.840 0.005 0.000 0.787 465 L CB -1.211 40.828 42.059 -0.033 0.000 0.893 465 L HN 0.434 nan 8.230 nan 0.000 0.440 466 D N -0.692 119.665 120.400 -0.072 0.000 2.127 466 D HA -0.239 4.401 4.640 -0.000 0.000 0.190 466 D C 1.996 178.194 176.300 -0.170 0.000 1.000 466 D CA 1.884 55.776 54.000 -0.179 0.000 0.839 466 D CB -0.543 40.041 40.800 -0.359 0.000 0.955 466 D HN 0.352 nan 8.370 nan 0.000 0.446 467 Y N 0.721 120.972 120.300 -0.082 0.000 2.089 467 Y HA -0.151 4.399 4.550 -0.000 0.000 0.282 467 Y C 2.734 178.552 175.900 -0.137 0.000 1.139 467 Y CA 1.253 59.270 58.100 -0.138 0.000 1.123 467 Y CB -0.847 37.473 38.460 -0.234 0.000 0.980 467 Y HN 0.212 nan 8.280 nan 0.000 0.493 468 H N 0.225 119.346 119.070 0.085 0.000 2.426 468 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 468 H C 2.384 177.685 175.328 -0.045 0.000 1.107 468 H CA 1.745 57.784 56.048 -0.015 0.000 1.298 468 H CB -0.253 29.465 29.762 -0.073 0.000 1.377 468 H HN 0.333 nan 8.280 nan 0.000 0.519 469 R N 1.361 121.909 120.500 0.080 0.000 2.105 469 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 469 R C 1.747 178.061 176.300 0.024 0.000 1.135 469 R CA 1.725 57.847 56.100 0.036 0.000 0.967 469 R CB -0.080 30.235 30.300 0.025 0.000 0.861 469 R HN 0.390 nan 8.270 nan 0.000 0.442 470 Q N -0.499 119.319 119.800 0.031 0.000 2.311 470 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 470 Q C 1.960 177.980 176.000 0.033 0.000 0.954 470 Q CA 0.994 56.820 55.803 0.039 0.000 0.885 470 Q CB 0.236 29.011 28.738 0.062 0.000 0.963 470 Q HN 0.490 nan 8.270 nan 0.000 0.471 471 A N 0.317 123.145 122.820 0.012 0.000 2.066 471 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 471 A C 1.834 179.390 177.584 -0.046 0.000 1.157 471 A CA 0.746 52.764 52.037 -0.031 0.000 0.670 471 A CB -0.265 18.716 19.000 -0.032 0.000 0.804 471 A HN 0.264 nan 8.150 nan 0.000 0.453 472 L N -1.117 120.078 121.223 -0.046 0.000 2.022 472 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 472 L C 2.458 179.316 176.870 -0.020 0.000 1.076 472 L CA 0.955 55.752 54.840 -0.073 0.000 0.749 472 L CB -0.832 41.165 42.059 -0.103 0.000 0.903 472 L HN 0.195 nan 8.230 nan 0.000 0.439 473 V N 0.666 120.582 119.914 0.004 0.000 2.313 473 V HA -0.394 3.726 4.120 -0.000 0.000 0.261 473 V C 2.385 178.498 176.094 0.032 0.000 1.096 473 V CA 2.118 64.432 62.300 0.024 0.000 1.090 473 V CB -0.430 31.414 31.823 0.035 0.000 0.683 473 V HN 0.349 nan 8.190 nan 0.000 0.452 474 L N -1.675 119.568 121.223 0.034 0.000 2.145 474 L HA 0.162 4.502 4.340 -0.000 0.000 0.201 474 L C 0.971 177.854 176.870 0.022 0.000 1.075 474 L CA 1.092 55.962 54.840 0.051 0.000 0.773 474 L CB 0.084 42.197 42.059 0.089 0.000 0.936 474 L HN 0.249 nan 8.230 nan 0.000 0.451 475 I N 0.365 120.928 120.570 -0.012 0.000 2.668 475 I HA 0.146 4.316 4.170 -0.000 0.000 0.276 475 I C -1.778 174.326 176.117 -0.023 0.000 1.139 475 I CA -1.437 59.849 61.300 -0.023 0.000 1.133 475 I CB 1.477 39.444 38.000 -0.055 0.000 1.327 475 I HN -0.148 nan 8.210 nan 0.000 0.520 476 P HA -0.206 nan 4.420 nan 0.000 0.213 476 P C 0.626 177.971 177.300 0.075 0.000 1.170 476 P CA 1.283 64.401 63.100 0.031 0.000 0.902 476 P CB 0.019 31.748 31.700 0.048 0.000 0.789 477 Q N 0.664 120.508 119.800 0.073 0.000 3.004 477 Q HA 0.062 4.402 4.340 -0.000 0.000 0.256 477 Q C -0.762 175.294 176.000 0.094 0.000 1.387 477 Q CA 0.499 56.364 55.803 0.104 0.000 0.962 477 Q CB -1.185 27.586 28.738 0.055 0.000 1.676 477 Q HN 0.088 nan 8.270 nan 0.000 0.568 478 N N 0.536 119.317 118.700 0.135 0.000 2.410 478 N HA 0.416 5.156 4.740 -0.000 0.000 0.287 478 N C -0.250 175.372 175.510 0.187 0.000 1.044 478 N CA 0.080 53.175 53.050 0.076 0.000 0.881 478 N CB 1.930 40.398 38.487 -0.032 0.000 1.405 478 N HN 0.325 nan 8.380 nan 0.000 0.490 479 A N 2.299 125.207 122.820 0.147 0.000 1.854 479 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 479 A C 1.961 179.639 177.584 0.157 0.000 1.192 479 A CA 2.049 54.196 52.037 0.183 0.000 0.611 479 A CB -0.786 18.276 19.000 0.104 0.000 0.832 479 A HN 0.724 nan 8.150 nan 0.000 0.442 480 S N 0.673 116.415 115.700 0.070 0.000 2.359 480 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 480 S C 2.035 176.629 174.600 -0.010 0.000 1.039 480 S CA 2.328 60.546 58.200 0.031 0.000 1.042 480 S CB -1.848 61.352 63.200 0.000 0.000 0.915 480 S HN 0.816 nan 8.310 nan 0.000 0.439 481 T N -0.934 113.589 114.554 -0.052 0.000 2.803 481 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 481 T C 1.569 176.153 174.700 -0.194 0.000 1.052 481 T CA 1.388 63.397 62.100 -0.152 0.000 1.136 481 T CB -0.784 67.984 68.868 -0.168 0.000 0.864 481 T HN 0.452 nan 8.240 nan 0.000 0.467 482 Y N 1.759 122.072 120.300 0.021 0.000 2.130 482 Y HA 0.029 4.579 4.550 -0.000 0.000 0.287 482 Y C 3.289 179.212 175.900 0.039 0.000 1.124 482 Y CA 0.901 59.057 58.100 0.092 0.000 1.118 482 Y CB -1.000 37.507 38.460 0.077 0.000 0.994 482 Y HN 0.314 nan 8.280 nan 0.000 0.497 483 S N 0.166 116.009 115.700 0.238 0.000 2.374 483 S HA -0.283 4.187 4.470 -0.000 0.000 0.227 483 S C 2.255 176.944 174.600 0.148 0.000 1.037 483 S CA 1.451 59.826 58.200 0.292 0.000 1.024 483 S CB -0.661 62.757 63.200 0.362 0.000 0.861 483 S HN 0.425 nan 8.310 nan 0.000 0.456 484 A N 1.583 124.364 122.820 -0.064 0.000 1.858 484 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 484 A C 2.234 179.593 177.584 -0.374 0.000 1.190 484 A CA 1.594 53.471 52.037 -0.267 0.000 0.617 484 A CB -0.914 17.712 19.000 -0.624 0.000 0.827 484 A HN 0.643 nan 8.150 nan 0.000 0.443 485 I N -0.164 120.107 120.570 -0.499 0.000 2.361 485 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 485 I C 2.590 178.183 176.117 -0.872 0.000 1.133 485 I CA 0.992 61.898 61.300 -0.656 0.000 1.413 485 I CB -0.541 37.067 38.000 -0.654 0.000 1.073 485 I HN 0.423 nan 8.210 nan 0.000 0.424 486 G N 0.013 108.382 108.800 -0.719 0.000 2.402 486 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 486 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 486 G C 1.598 176.167 174.900 -0.552 0.000 1.162 486 G CA 0.362 44.867 45.100 -0.991 0.000 0.777 486 G HN 0.291 nan 8.290 nan 0.000 0.539 487 Y N 1.540 121.719 120.300 -0.202 0.000 2.207 487 Y HA -0.094 4.456 4.550 -0.000 0.000 0.287 487 Y C 2.519 178.358 175.900 -0.101 0.000 1.156 487 Y CA 0.840 59.078 58.100 0.231 0.000 1.182 487 Y CB -0.426 38.206 38.460 0.288 0.000 0.979 487 Y HN 0.210 nan 8.280 nan 0.000 0.521 488 I N -0.589 119.752 120.570 -0.381 0.000 2.226 488 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 488 I C 2.280 178.108 176.117 -0.480 0.000 1.100 488 I CA 1.506 62.486 61.300 -0.534 0.000 1.374 488 I CB -0.579 37.145 38.000 -0.459 0.000 1.057 488 I HN 0.180 nan 8.210 nan 0.000 0.413 489 H N -0.638 118.236 119.070 -0.327 0.000 2.491 489 H HA -0.069 4.487 4.556 -0.000 0.000 0.290 489 H C 2.484 177.581 175.328 -0.385 0.000 1.050 489 H CA 1.323 57.186 56.048 -0.308 0.000 1.309 489 H CB -0.414 29.193 29.762 -0.257 0.000 1.392 489 H HN 0.303 nan 8.280 nan 0.000 0.554 490 S N 0.090 115.660 115.700 -0.217 0.000 2.355 490 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 490 S C 1.240 175.602 174.600 -0.398 0.000 1.031 490 S CA 0.090 58.092 58.200 -0.329 0.000 0.993 490 S CB -0.279 63.017 63.200 0.160 0.000 0.859 490 S HN 0.140 nan 8.310 nan 0.000 0.453 494 N N 1.684 120.350 118.700 -0.057 0.000 3.245 494 N HA 0.362 5.102 4.740 -0.000 0.000 0.296 494 N C 0.764 176.277 175.510 0.005 0.000 1.254 494 N CA -0.466 52.566 53.050 -0.029 0.000 1.190 494 N CB 0.018 38.392 38.487 -0.187 0.000 1.460 494 N HN 0.190 nan 8.380 nan 0.000 0.538 495 F N 0.961 120.948 119.950 0.062 0.000 2.026 495 F HA -0.169 4.358 4.527 -0.000 0.000 0.296 495 F C 2.112 177.970 175.800 0.097 0.000 1.133 495 F CA 1.382 59.444 58.000 0.103 0.000 1.188 495 F CB -0.226 38.834 39.000 0.100 0.000 0.968 495 F HN 0.306 nan 8.300 nan 0.000 0.476 496 E N -0.163 120.202 120.200 0.274 0.000 2.136 496 E HA -0.319 4.030 4.350 -0.000 0.000 0.202 496 E C 1.994 178.673 176.600 0.132 0.000 1.019 496 E CA 1.553 58.050 56.400 0.162 0.000 0.819 496 E CB -0.394 29.373 29.700 0.111 0.000 0.739 496 E HN 0.253 nan 8.360 nan 0.000 0.458 497 N N 0.281 119.033 118.700 0.087 0.000 2.120 497 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 497 N C 1.592 177.197 175.510 0.158 0.000 1.024 497 N CA 1.466 54.544 53.050 0.048 0.000 0.852 497 N CB -0.165 38.231 38.487 -0.151 0.000 1.003 497 N HN 0.173 nan 8.380 nan 0.000 0.424 498 A N 0.049 122.950 122.820 0.135 0.000 1.930 498 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 498 A C 2.465 180.107 177.584 0.097 0.000 1.175 498 A CA 1.162 53.265 52.037 0.111 0.000 0.627 498 A CB -0.675 18.383 19.000 0.096 0.000 0.815 498 A HN 0.144 nan 8.150 nan 0.000 0.443 499 V N 0.621 120.670 119.914 0.226 0.000 2.490 499 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 499 V C 2.305 178.469 176.094 0.116 0.000 1.061 499 V CA 2.211 64.615 62.300 0.174 0.000 1.064 499 V CB -0.669 31.224 31.823 0.116 0.000 0.670 499 V HN 0.575 nan 8.190 nan 0.000 0.461 500 D N -0.758 119.757 120.400 0.192 0.000 2.182 500 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 500 D C 1.883 178.194 176.300 0.019 0.000 0.986 500 D CA 1.520 55.613 54.000 0.155 0.000 0.847 500 D CB -0.074 40.766 40.800 0.067 0.000 0.942 500 D HN 0.579 nan 8.370 nan 0.000 0.467 501 Y N -1.382 118.887 120.300 -0.053 0.000 2.490 501 Y HA 0.042 4.592 4.550 -0.000 0.000 0.285 501 Y C 1.709 177.500 175.900 -0.182 0.000 1.117 501 Y CA 0.359 58.380 58.100 -0.131 0.000 1.262 501 Y CB 0.047 38.367 38.460 -0.233 0.000 1.043 501 Y HN -0.075 nan 8.280 nan 0.000 0.553 502 F N -1.818 118.209 119.950 0.128 0.000 2.473 502 F HA -0.072 4.455 4.527 -0.000 0.000 0.294 502 F C 2.231 178.005 175.800 -0.044 0.000 1.103 502 F CA 0.543 58.557 58.000 0.024 0.000 1.442 502 F CB -0.577 38.389 39.000 -0.057 0.000 1.097 502 F HN 0.118 nan 8.300 nan 0.000 0.547 503 H N 0.286 119.439 119.070 0.138 0.000 2.269 503 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 503 H C 2.368 177.663 175.328 -0.056 0.000 1.058 503 H CA 2.360 58.423 56.048 0.026 0.000 1.246 503 H CB -1.109 28.641 29.762 -0.020 0.000 1.376 503 H HN 0.171 nan 8.280 nan 0.000 0.503 504 T N -0.562 113.984 114.554 -0.013 0.000 2.969 504 T HA -0.033 4.317 4.350 -0.000 0.000 0.271 504 T C 1.991 176.515 174.700 -0.292 0.000 1.127 504 T CA 0.952 62.900 62.100 -0.255 0.000 1.102 504 T CB -0.355 68.209 68.868 -0.508 0.000 0.855 504 T HN 0.391 nan 8.240 nan 0.000 0.536 505 A N 0.759 123.534 122.820 -0.075 0.000 2.072 505 A HA 0.442 4.762 4.320 -0.000 0.000 0.216 505 A C 2.129 179.754 177.584 0.068 0.000 1.156 505 A CA 0.336 52.410 52.037 0.061 0.000 0.701 505 A CB -0.359 18.773 19.000 0.220 0.000 0.816 505 A HN 0.537 nan 8.150 nan 0.000 0.458 506 L N -1.444 119.812 121.223 0.055 0.000 2.463 506 L HA 0.165 4.505 4.340 -0.000 0.000 0.219 506 L C 2.489 179.368 176.870 0.016 0.000 1.088 506 L CA 0.621 55.489 54.840 0.046 0.000 0.849 506 L CB -0.257 41.837 42.059 0.058 0.000 1.012 506 L HN 0.380 nan 8.230 nan 0.000 0.468 507 G N 0.074 108.868 108.800 -0.011 0.000 2.535 507 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 507 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 507 G C 1.406 176.282 174.900 -0.040 0.000 1.122 507 G CA 0.578 45.655 45.100 -0.038 0.000 0.769 507 G HN 0.171 nan 8.290 nan 0.000 0.549 508 L N -0.471 120.735 121.223 -0.029 0.000 2.370 508 L HA 0.346 4.686 4.340 -0.000 0.000 0.191 508 L C 1.926 178.805 176.870 0.015 0.000 1.203 508 L CA 0.449 55.288 54.840 -0.003 0.000 0.825 508 L CB -0.138 41.938 42.059 0.028 0.000 1.048 508 L HN 0.171 nan 8.230 nan 0.000 0.487 509 R N 0.528 121.047 120.500 0.032 0.000 2.198 509 R HA 0.552 4.892 4.340 -0.000 0.000 0.339 509 R C 0.798 177.115 176.300 0.028 0.000 1.020 509 R CA 0.362 56.479 56.100 0.029 0.000 0.864 509 R CB -0.309 30.013 30.300 0.037 0.000 1.105 509 R HN 0.343 nan 8.270 nan 0.000 0.463 510 R N 1.214 121.724 120.500 0.016 0.000 2.075 510 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 510 R C 0.861 177.170 176.300 0.014 0.000 1.126 510 R CA 1.343 57.451 56.100 0.014 0.000 0.963 510 R CB -0.406 29.898 30.300 0.007 0.000 0.858 510 R HN 0.781 nan 8.270 nan 0.000 0.435 511 D N 1.241 121.649 120.400 0.013 0.000 2.455 511 D HA 0.093 4.733 4.640 -0.000 0.000 0.234 511 D C -1.289 175.026 176.300 0.024 0.000 1.224 511 D CA -0.235 53.773 54.000 0.013 0.000 0.999 511 D CB 0.102 40.907 40.800 0.009 0.000 1.072 511 D HN 0.323 nan 8.370 nan 0.000 0.514 512 D N 2.416 122.834 120.400 0.029 0.000 2.400 512 D HA 0.041 4.681 4.640 -0.000 0.000 0.272 512 D C 1.169 177.494 176.300 0.041 0.000 1.220 512 D CA -0.327 53.704 54.000 0.052 0.000 0.897 512 D CB 0.949 41.796 40.800 0.079 0.000 1.134 512 D HN 0.249 nan 8.370 nan 0.000 0.507 513 T N 1.533 116.112 114.554 0.041 0.000 2.721 513 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 513 T C 1.578 176.281 174.700 0.006 0.000 1.038 513 T CA 1.395 63.506 62.100 0.019 0.000 1.145 513 T CB -0.298 68.591 68.868 0.035 0.000 0.858 513 T HN 0.431 nan 8.240 nan 0.000 0.459 514 F N 0.429 120.323 119.950 -0.093 0.000 2.219 514 F HA 0.187 4.714 4.527 -0.000 0.000 0.294 514 F C 2.707 178.368 175.800 -0.233 0.000 1.086 514 F CA 1.135 59.043 58.000 -0.152 0.000 1.330 514 F CB -0.409 38.519 39.000 -0.120 0.000 1.047 514 F HN 0.081 nan 8.300 nan 0.000 0.495 515 S N 0.269 116.022 115.700 0.089 0.000 2.359 515 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 515 S C 2.049 176.431 174.600 -0.363 0.000 1.035 515 S CA 1.727 59.892 58.200 -0.058 0.000 1.018 515 S CB -0.559 62.738 63.200 0.162 0.000 0.876 515 S HN 0.270 nan 8.310 nan 0.000 0.448 516 V N 1.903 121.677 119.914 -0.234 0.000 2.427 516 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 516 V C 1.732 177.604 176.094 -0.369 0.000 1.051 516 V CA 1.397 63.553 62.300 -0.240 0.000 1.048 516 V CB -1.852 29.889 31.823 -0.137 0.000 0.666 516 V HN 0.671 nan 8.190 nan 0.000 0.456 520 G N -0.189 108.450 108.800 -0.268 0.000 2.402 520 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 520 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 520 G C 1.080 175.974 174.900 -0.009 0.000 1.162 520 G CA 0.848 45.852 45.100 -0.160 0.000 0.777 520 G HN 0.303 nan 8.290 nan 0.000 0.539 521 H N -0.005 119.032 119.070 -0.054 0.000 2.389 521 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 521 H C 2.688 178.069 175.328 0.089 0.000 1.081 521 H CA 0.562 56.617 56.048 0.011 0.000 1.345 521 H CB -0.832 28.937 29.762 0.012 0.000 1.393 521 H HN 0.307 nan 8.280 nan 0.000 0.520 522 C N 0.170 119.623 119.300 0.255 0.000 2.432 522 C HA -0.032 4.428 4.460 -0.000 0.000 0.282 522 C C 2.735 177.821 174.990 0.160 0.000 1.388 522 C CA 0.295 59.510 59.018 0.327 0.000 1.777 522 C CB -0.960 27.016 27.740 0.394 0.000 1.882 522 C HN 0.393 nan 8.230 nan 0.000 0.520 523 I N -0.247 120.393 120.570 0.118 0.000 3.081 523 I HA 0.108 4.278 4.170 -0.000 0.000 0.274 523 I C 1.393 177.591 176.117 0.135 0.000 1.178 523 I CA 0.773 62.149 61.300 0.127 0.000 1.460 523 I CB -0.350 37.696 38.000 0.076 0.000 1.137 523 I HN 0.152 nan 8.210 nan 0.000 0.443 527 I N 2.632 123.173 120.570 -0.049 0.000 2.848 527 I HA 0.294 4.464 4.170 -0.000 0.000 0.274 527 I C 0.673 176.713 176.117 -0.128 0.000 1.049 527 I CA 1.488 62.724 61.300 -0.106 0.000 2.038 527 I CB -0.941 37.048 38.000 -0.019 0.000 1.403 527 I HN 0.573 nan 8.210 nan 0.000 0.847 528 G N 1.345 110.027 108.800 -0.196 0.000 4.180 528 G HA2 0.021 3.981 3.960 -0.000 0.000 0.234 528 G HA3 0.021 3.981 3.960 -0.000 0.000 0.234 528 G C -0.382 174.417 174.900 -0.169 0.000 3.778 528 G CA -0.770 44.241 45.100 -0.148 0.000 0.598 528 G HN 0.190 nan 8.290 nan 0.000 0.220 529 D N 0.000 120.267 120.400 -0.222 0.000 6.856 529 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 529 D CA 0.000 53.882 54.000 -0.196 0.000 0.868 529 D CB 0.000 40.687 40.800 -0.188 0.000 0.688 529 D HN 0.000 nan 8.370 nan 0.000 0.683