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 1e0j_1_D DATA FIRST_RESID 261 DATA SEQUENCE IPDGVVSALS LRERIREHLS SXXSVGLLFS GCTGINDKTL GARGGEVIMV DATA SEQUENCE TSGSGMGKST FVRQQALQWG TAMGKKVGLA MLEESVEETA EDLIGLHNRV DATA SEQUENCE RLRQSDSLKR EIIENGKFDQ WFDELFGNDT FHLYDSFAEA ETDRLLAKLA DATA SEQUENCE YMRSGLGCDV IILDHISIVV SASGESDERK MIDNLMTKLK GFAKSTGVVL DATA SEQUENCE VVICHLKNPD KGKAHEEGRP VSITDLRGSG ALRQLSDTII ALERNQQGDM DATA SEQUENCE PNLVLVRILK CRFTGDTGIA GYMEYNKETG WLEPSSYSG 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 261 I HA 0.000 nan 4.170 nan 0.000 0.288 261 I C 0.000 176.116 176.117 -0.002 0.000 1.063 261 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 261 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 262 P HA 0.438 nan 4.420 nan 0.000 0.278 262 P C -0.591 176.707 177.300 -0.003 0.000 1.238 262 P CA 0.033 63.131 63.100 -0.003 0.000 0.794 262 P CB 2.119 33.817 31.700 -0.004 0.000 0.955 263 D N 0.557 120.955 120.400 -0.003 0.000 3.234 263 D HA 0.148 4.788 4.640 -0.000 0.000 0.281 263 D C 1.176 177.474 176.300 -0.004 0.000 1.405 263 D CA 0.682 54.680 54.000 -0.003 0.000 1.115 263 D CB -0.448 40.350 40.800 -0.002 0.000 1.198 263 D HN 0.551 nan 8.370 nan 0.000 0.388 264 G N 0.504 109.301 108.800 -0.005 0.000 4.637 264 G HA2 0.434 4.394 3.960 -0.000 0.000 0.294 264 G HA3 0.434 4.394 3.960 -0.000 0.000 0.294 264 G C -0.719 174.176 174.900 -0.008 0.000 1.215 264 G CA -0.109 44.988 45.100 -0.006 0.000 0.943 264 G HN 0.034 nan 8.290 nan 0.000 0.572 265 V N 1.278 121.188 119.914 -0.008 0.000 2.350 265 V HA 0.424 4.544 4.120 -0.000 0.000 0.285 265 V C -0.121 175.967 176.094 -0.010 0.000 1.014 265 V CA -0.617 61.678 62.300 -0.009 0.000 0.831 265 V CB 1.513 33.331 31.823 -0.007 0.000 1.000 265 V HN 0.088 nan 8.190 nan 0.000 0.433 266 V N 3.855 123.761 119.914 -0.012 0.000 2.850 266 V HA 0.600 4.720 4.120 -0.000 0.000 0.315 266 V C 0.443 176.529 176.094 -0.014 0.000 1.064 266 V CA -0.485 61.807 62.300 -0.013 0.000 0.979 266 V CB 2.405 34.218 31.823 -0.017 0.000 1.039 266 V HN 0.937 nan 8.190 nan 0.000 0.452 267 S N 2.242 117.934 115.700 -0.013 0.000 2.554 267 S HA 0.561 5.031 4.470 -0.000 0.000 0.278 267 S C 1.147 175.738 174.600 -0.015 0.000 1.242 267 S CA 0.058 58.251 58.200 -0.012 0.000 1.051 267 S CB 1.642 64.836 63.200 -0.010 0.000 0.986 267 S HN 1.154 nan 8.310 nan 0.000 0.502 268 A N 3.207 126.018 122.820 -0.015 0.000 1.917 268 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 268 A C 2.080 179.655 177.584 -0.015 0.000 1.182 268 A CA 1.642 53.669 52.037 -0.017 0.000 0.633 268 A CB -1.117 17.874 19.000 -0.015 0.000 0.819 268 A HN 0.910 nan 8.150 nan 0.000 0.448 269 L N 0.351 121.567 121.223 -0.012 0.000 2.083 269 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 269 L C 2.846 179.710 176.870 -0.010 0.000 1.083 269 L CA 1.615 56.449 54.840 -0.010 0.000 0.752 269 L CB -0.336 41.719 42.059 -0.008 0.000 0.899 269 L HN 0.634 nan 8.230 nan 0.000 0.433 270 S N -0.829 114.865 115.700 -0.011 0.000 2.555 270 S HA -0.032 4.438 4.470 -0.000 0.000 0.230 270 S C 1.545 176.137 174.600 -0.013 0.000 0.978 270 S CA 0.423 58.617 58.200 -0.011 0.000 0.934 270 S CB -0.342 62.852 63.200 -0.011 0.000 0.766 270 S HN 0.420 nan 8.310 nan 0.000 0.533 271 L N 0.670 121.883 121.223 -0.017 0.000 2.592 271 L HA 0.302 4.642 4.340 -0.000 0.000 0.227 271 L C 2.544 179.404 176.870 -0.017 0.000 1.127 271 L CA -0.107 54.720 54.840 -0.022 0.000 0.884 271 L CB -0.347 41.693 42.059 -0.032 0.000 1.065 271 L HN 0.299 nan 8.230 nan 0.000 0.457 272 R N 0.988 121.481 120.500 -0.012 0.000 2.162 272 R HA -0.255 4.085 4.340 -0.000 0.000 0.245 272 R C 1.974 178.271 176.300 -0.005 0.000 1.129 272 R CA 2.191 58.286 56.100 -0.008 0.000 0.940 272 R CB -0.019 30.277 30.300 -0.006 0.000 0.875 272 R HN 0.277 nan 8.270 nan 0.000 0.437 273 E N 0.228 120.426 120.200 -0.005 0.000 2.047 273 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 273 E C 2.151 178.752 176.600 0.001 0.000 0.987 273 E CA 0.964 57.363 56.400 -0.002 0.000 0.799 273 E CB -0.326 29.373 29.700 -0.003 0.000 0.752 273 E HN 0.390 nan 8.360 nan 0.000 0.449 274 R N 0.321 120.819 120.500 -0.004 0.000 2.139 274 R HA -0.109 4.231 4.340 -0.000 0.000 0.243 274 R C 2.431 178.735 176.300 0.006 0.000 1.145 274 R CA 0.908 57.006 56.100 -0.004 0.000 0.976 274 R CB -0.355 29.933 30.300 -0.020 0.000 0.866 274 R HN 0.247 nan 8.270 nan 0.000 0.449 275 I N -0.221 120.349 120.570 -0.000 0.000 2.277 275 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 275 I C 2.776 178.921 176.117 0.047 0.000 1.094 275 I CA 0.803 62.112 61.300 0.015 0.000 1.393 275 I CB -0.291 37.707 38.000 -0.005 0.000 1.078 275 I HN 0.113 nan 8.210 nan 0.000 0.417 276 R N 0.977 121.489 120.500 0.020 0.000 2.105 276 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 276 R C 2.240 178.544 176.300 0.006 0.000 1.135 276 R CA 1.522 57.628 56.100 0.009 0.000 0.967 276 R CB -0.156 30.145 30.300 0.001 0.000 0.861 276 R HN 0.254 nan 8.270 nan 0.000 0.442 277 E N 0.288 120.498 120.200 0.016 0.000 2.017 277 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 277 E C 1.786 178.388 176.600 0.004 0.000 0.997 277 E CA 1.845 58.250 56.400 0.008 0.000 0.804 277 E CB -0.505 29.205 29.700 0.016 0.000 0.757 277 E HN 0.512 nan 8.360 nan 0.000 0.448 278 H N 0.577 119.604 119.070 -0.072 0.000 2.321 278 H HA -0.098 4.458 4.556 -0.000 0.000 0.295 278 H C 2.302 177.536 175.328 -0.156 0.000 1.102 278 H CA 2.131 58.114 56.048 -0.108 0.000 1.266 278 H CB -0.456 29.249 29.762 -0.094 0.000 1.363 278 H HN 0.097 nan 8.280 nan 0.000 0.492 279 L N 0.379 121.536 121.223 -0.111 0.000 2.187 279 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 279 L C 0.638 177.393 176.870 -0.191 0.000 1.100 279 L CA 0.973 55.711 54.840 -0.171 0.000 0.765 279 L CB -0.348 41.682 42.059 -0.047 0.000 0.904 279 L HN 0.345 nan 8.230 nan 0.000 0.437 280 S N -0.826 114.788 115.700 -0.142 0.000 2.410 280 S HA 0.521 4.991 4.470 -0.000 0.000 0.304 280 S C 0.130 174.657 174.600 -0.123 0.000 1.095 280 S CA -0.704 57.436 58.200 -0.100 0.000 1.089 280 S CB 1.597 64.766 63.200 -0.052 0.000 0.968 280 S HN 0.283 nan 8.310 nan 0.000 0.480 285 V N 1.378 121.209 119.914 -0.138 0.000 2.739 285 V HA 0.707 4.827 4.120 -0.000 0.000 0.293 285 V C -0.218 175.784 176.094 -0.155 0.000 1.199 285 V CA 0.061 62.260 62.300 -0.169 0.000 0.931 285 V CB 1.063 32.817 31.823 -0.114 0.000 1.052 285 V HN 0.461 nan 8.190 nan 0.000 0.441 286 G N 3.032 111.715 108.800 -0.196 0.000 2.719 286 G HA2 0.663 4.623 3.960 -0.000 0.000 0.298 286 G HA3 0.663 4.623 3.960 -0.000 0.000 0.298 286 G C -1.169 173.547 174.900 -0.307 0.000 1.411 286 G CA -1.128 43.840 45.100 -0.221 0.000 0.991 286 G HN 0.869 nan 8.290 nan 0.000 0.509 287 L N 0.312 121.331 121.223 -0.339 0.000 3.339 287 L HA -0.185 4.155 4.340 -0.000 0.000 0.610 287 L C -0.172 176.505 176.870 -0.321 0.000 1.015 287 L CA 0.155 54.701 54.840 -0.489 0.000 1.223 287 L CB -1.159 40.275 42.059 -1.041 0.000 1.327 287 L HN 0.530 nan 8.230 nan 0.000 0.716 288 L N 3.892 125.075 121.223 -0.067 0.000 2.326 288 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 288 L C 0.621 177.589 176.870 0.165 0.000 1.092 288 L CA -0.012 54.840 54.840 0.020 0.000 0.810 288 L CB 0.262 42.362 42.059 0.070 0.000 1.153 288 L HN 0.121 nan 8.230 nan 0.000 0.439 289 F N 0.328 120.450 119.950 0.288 0.000 2.539 289 F HA 0.214 4.741 4.527 -0.000 0.000 0.340 289 F C 1.069 176.904 175.800 0.060 0.000 1.185 289 F CA 0.445 58.556 58.000 0.185 0.000 1.333 289 F CB 0.399 39.515 39.000 0.194 0.000 1.152 289 F HN 0.432 nan 8.300 nan 0.000 0.602 290 S N -0.078 115.683 115.700 0.101 0.000 2.503 290 S HA 0.627 5.097 4.470 -0.000 0.000 0.301 290 S C 0.592 175.223 174.600 0.051 0.000 1.087 290 S CA -0.061 58.176 58.200 0.062 0.000 1.042 290 S CB 1.583 64.792 63.200 0.016 0.000 1.043 290 S HN 1.037 nan 8.310 nan 0.000 0.489 291 G N 0.473 109.346 108.800 0.121 0.000 2.380 291 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.197 291 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.197 291 G C 0.021 175.014 174.900 0.155 0.000 1.001 291 G CA 0.018 45.204 45.100 0.144 0.000 0.668 291 G HN 1.349 nan 8.290 nan 0.000 0.483 292 C N 2.667 122.062 119.300 0.158 0.000 3.072 292 C HA 0.596 5.056 4.460 -0.000 0.000 0.400 292 C C 0.677 175.747 174.990 0.133 0.000 1.075 292 C CA 0.544 59.644 59.018 0.137 0.000 1.272 292 C CB -0.270 27.547 27.740 0.129 0.000 1.670 292 C HN 1.133 nan 8.230 nan 0.000 0.516 293 T N 2.468 117.090 114.554 0.113 0.000 2.795 293 T HA 0.528 4.878 4.350 -0.000 0.000 0.314 293 T C 1.465 176.220 174.700 0.093 0.000 1.069 293 T CA 0.843 63.006 62.100 0.106 0.000 1.071 293 T CB 1.114 70.031 68.868 0.082 0.000 0.988 293 T HN 2.495 nan 8.240 nan 0.000 0.543 294 G N 0.489 109.341 108.800 0.086 0.000 2.490 294 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.214 294 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.214 294 G C 0.798 175.732 174.900 0.057 0.000 1.151 294 G CA 0.180 45.318 45.100 0.063 0.000 0.684 294 G HN 0.660 nan 8.290 nan 0.000 0.518 295 I N 2.407 123.016 120.570 0.066 0.000 2.208 295 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 295 I C 2.313 178.501 176.117 0.118 0.000 1.097 295 I CA 2.403 63.720 61.300 0.028 0.000 1.363 295 I CB -0.530 37.459 38.000 -0.019 0.000 1.051 295 I HN 0.516 nan 8.210 nan 0.000 0.413 296 N N 0.020 118.833 118.700 0.188 0.000 2.171 296 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 296 N C 1.412 176.980 175.510 0.096 0.000 1.021 296 N CA 1.120 54.282 53.050 0.187 0.000 0.854 296 N CB -0.139 38.450 38.487 0.170 0.000 0.994 296 N HN 0.273 nan 8.380 nan 0.000 0.426 297 D N 1.165 121.611 120.400 0.075 0.000 2.116 297 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 297 D C 1.303 177.630 176.300 0.044 0.000 0.998 297 D CA 1.290 55.320 54.000 0.051 0.000 0.836 297 D CB -0.081 40.748 40.800 0.047 0.000 0.951 297 D HN 0.286 nan 8.370 nan 0.000 0.449 298 K N -0.562 119.864 120.400 0.044 0.000 2.426 298 K HA 0.044 4.364 4.320 -0.000 0.000 0.193 298 K C 1.400 178.027 176.600 0.045 0.000 1.028 298 K CA 0.936 57.245 56.287 0.037 0.000 1.047 298 K CB 0.503 33.014 32.500 0.017 0.000 0.821 298 K HN 0.268 nan 8.250 nan 0.000 0.513 299 T N -3.366 111.223 114.554 0.058 0.000 3.028 299 T HA 0.158 4.508 4.350 -0.000 0.000 0.262 299 T C 0.773 175.468 174.700 -0.007 0.000 0.916 299 T CA -0.352 61.786 62.100 0.064 0.000 0.873 299 T CB 0.129 69.082 68.868 0.141 0.000 1.232 299 T HN 0.084 nan 8.240 nan 0.000 0.529 300 L N 1.057 122.283 121.223 0.004 0.000 4.291 300 L HA -0.049 4.291 4.340 -0.000 0.000 0.413 300 L C 1.095 177.919 176.870 -0.078 0.000 1.162 300 L CA 0.584 55.380 54.840 -0.074 0.000 0.961 300 L CB -1.927 39.998 42.059 -0.223 0.000 2.095 300 L HN 1.116 nan 8.230 nan 0.000 0.838 301 G N -1.589 107.255 108.800 0.074 0.000 2.615 301 G HA2 0.253 4.213 3.960 -0.000 0.000 0.218 301 G HA3 0.253 4.213 3.960 -0.000 0.000 0.218 301 G C -0.285 174.593 174.900 -0.037 0.000 1.339 301 G CA -0.375 44.723 45.100 -0.003 0.000 0.884 301 G HN 1.369 nan 8.290 nan 0.000 0.559 302 A N -0.201 122.451 122.820 -0.281 0.000 2.318 302 A HA 0.874 5.194 4.320 -0.000 0.000 0.324 302 A C 0.172 177.611 177.584 -0.242 0.000 1.170 302 A CA -0.177 51.733 52.037 -0.211 0.000 0.810 302 A CB 1.386 20.188 19.000 -0.329 0.000 1.198 302 A HN 0.886 nan 8.150 nan 0.000 0.484 303 R N 0.875 121.291 120.500 -0.139 0.000 2.457 303 R HA 0.552 4.892 4.340 -0.000 0.000 0.284 303 R C 0.889 177.120 176.300 -0.116 0.000 1.024 303 R CA 0.403 56.433 56.100 -0.115 0.000 1.025 303 R CB 1.215 31.510 30.300 -0.009 0.000 1.063 303 R HN 0.895 nan 8.270 nan 0.000 0.493 304 G N -0.194 108.531 108.800 -0.124 0.000 2.544 304 G HA2 0.362 4.322 3.960 -0.000 0.000 0.242 304 G HA3 0.362 4.322 3.960 -0.000 0.000 0.242 304 G C 0.833 175.676 174.900 -0.095 0.000 1.247 304 G CA 0.138 45.160 45.100 -0.131 0.000 0.840 304 G HN 0.699 nan 8.290 nan 0.000 0.578 305 G N 0.470 109.198 108.800 -0.121 0.000 2.304 305 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 305 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 305 G C 0.514 175.372 174.900 -0.070 0.000 1.014 305 G CA 0.797 45.835 45.100 -0.104 0.000 0.619 305 G HN 0.846 nan 8.290 nan 0.000 0.525 306 E N -0.362 119.812 120.200 -0.043 0.000 2.392 306 E HA 0.506 4.856 4.350 -0.000 0.000 0.256 306 E C -0.297 176.301 176.600 -0.002 0.000 1.145 306 E CA -0.194 56.208 56.400 0.002 0.000 0.929 306 E CB 1.250 30.969 29.700 0.032 0.000 0.998 306 E HN 0.136 nan 8.360 nan 0.000 0.442 307 V N 4.706 124.641 119.914 0.034 0.000 2.349 307 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 307 V C -0.558 175.587 176.094 0.085 0.000 1.014 307 V CA -0.704 61.624 62.300 0.047 0.000 0.826 307 V CB 0.950 32.798 31.823 0.041 0.000 1.009 307 V HN 0.494 nan 8.190 nan 0.000 0.431 308 I N 5.299 125.943 120.570 0.124 0.000 2.428 308 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 308 I C 0.018 176.212 176.117 0.128 0.000 1.019 308 I CA -0.385 61.017 61.300 0.168 0.000 1.351 308 I CB 1.253 39.438 38.000 0.308 0.000 1.412 308 I HN 0.574 nan 8.210 nan 0.000 0.513 309 M N 6.931 126.579 119.600 0.080 0.000 2.134 309 M HA 0.480 4.960 4.480 -0.000 0.000 0.310 309 M C -1.211 175.080 176.300 -0.015 0.000 0.966 309 M CA -0.309 55.013 55.300 0.036 0.000 0.922 309 M CB 1.413 34.022 32.600 0.015 0.000 1.537 309 M HN 0.280 nan 8.290 nan 0.000 0.424 310 V N 3.424 123.326 119.914 -0.021 0.000 2.555 310 V HA 0.877 4.997 4.120 -0.000 0.000 0.302 310 V C -0.176 175.836 176.094 -0.137 0.000 1.038 310 V CA -0.478 61.759 62.300 -0.105 0.000 0.887 310 V CB 1.808 33.606 31.823 -0.041 0.000 0.991 310 V HN 0.875 nan 8.190 nan 0.000 0.434 311 T N 2.130 116.564 114.554 -0.199 0.000 2.762 311 T HA 0.827 5.177 4.350 -0.000 0.000 0.301 311 T C -0.921 173.628 174.700 -0.253 0.000 1.299 311 T CA 0.391 62.359 62.100 -0.219 0.000 1.005 311 T CB 1.931 70.690 68.868 -0.182 0.000 1.377 311 T HN 1.551 nan 8.240 nan 0.000 0.504 312 S N -0.252 115.285 115.700 -0.271 0.000 2.690 312 S HA 0.568 5.038 4.470 -0.000 0.000 0.264 312 S C 0.283 174.715 174.600 -0.279 0.000 1.040 312 S CA -0.314 57.712 58.200 -0.290 0.000 0.869 312 S CB -0.042 63.014 63.200 -0.240 0.000 1.132 312 S HN 1.458 nan 8.310 nan 0.000 0.474 313 G N 0.575 109.213 108.800 -0.270 0.000 2.744 313 G HA2 0.413 4.373 3.960 -0.000 0.000 0.257 313 G HA3 0.413 4.373 3.960 -0.000 0.000 0.257 313 G C 0.034 174.903 174.900 -0.052 0.000 1.244 313 G CA 0.143 45.169 45.100 -0.123 0.000 0.916 313 G HN 1.234 nan 8.290 nan 0.000 0.564 314 S N -0.524 115.198 115.700 0.036 0.000 2.455 314 S HA 0.444 4.914 4.470 -0.000 0.000 0.278 314 S C 1.125 175.737 174.600 0.020 0.000 1.216 314 S CA 0.871 59.107 58.200 0.060 0.000 1.055 314 S CB -0.188 63.076 63.200 0.108 0.000 0.939 314 S HN 2.092 nan 8.310 nan 0.000 0.494 315 G N 4.922 113.720 108.800 -0.003 0.000 2.256 315 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.272 315 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.272 315 G C 0.276 175.141 174.900 -0.059 0.000 1.076 315 G CA 0.463 45.548 45.100 -0.024 0.000 0.882 315 G HN 0.692 nan 8.290 nan 0.000 0.497 316 M N -0.487 119.065 119.600 -0.080 0.000 2.313 316 M HA 0.393 4.873 4.480 -0.000 0.000 0.273 316 M C 1.626 177.854 176.300 -0.119 0.000 1.049 316 M CA 1.151 56.393 55.300 -0.097 0.000 1.004 316 M CB 0.867 33.411 32.600 -0.094 0.000 1.461 316 M HN 1.223 nan 8.290 nan 0.000 0.514 317 G N 0.668 109.399 108.800 -0.114 0.000 2.157 317 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.118 317 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.118 317 G C 0.542 175.420 174.900 -0.037 0.000 1.032 317 G CA -0.209 44.834 45.100 -0.095 0.000 0.697 317 G HN 0.342 nan 8.290 nan 0.000 0.495 318 K N 0.464 120.824 120.400 -0.068 0.000 1.973 318 K HA -0.003 4.317 4.320 -0.000 0.000 0.210 318 K C 2.585 179.202 176.600 0.028 0.000 1.045 318 K CA 1.647 57.901 56.287 -0.056 0.000 0.937 318 K CB -0.342 32.072 32.500 -0.144 0.000 0.721 318 K HN 0.232 nan 8.250 nan 0.000 0.438 319 S N 0.848 116.549 115.700 0.002 0.000 2.383 319 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 319 S C 2.089 176.702 174.600 0.022 0.000 1.030 319 S CA 1.798 60.014 58.200 0.027 0.000 1.002 319 S CB -0.465 62.752 63.200 0.028 0.000 0.829 319 S HN 0.345 nan 8.310 nan 0.000 0.467 320 T N 1.831 116.391 114.554 0.009 0.000 2.652 320 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 320 T C 1.411 176.110 174.700 -0.002 0.000 1.039 320 T CA 1.532 63.629 62.100 -0.004 0.000 1.153 320 T CB -0.542 68.321 68.868 -0.009 0.000 0.863 320 T HN 0.443 nan 8.240 nan 0.000 0.428 321 F N 1.609 121.514 119.950 -0.075 0.000 2.065 321 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 321 F C 2.349 178.089 175.800 -0.099 0.000 1.112 321 F CA 1.061 59.013 58.000 -0.079 0.000 1.212 321 F CB -0.709 38.244 39.000 -0.077 0.000 0.975 321 F HN -0.101 nan 8.300 nan 0.000 0.476 322 V N 0.710 120.666 119.914 0.070 0.000 2.392 322 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 322 V C 2.603 178.601 176.094 -0.161 0.000 1.059 322 V CA 2.287 64.576 62.300 -0.018 0.000 1.051 322 V CB -0.603 31.289 31.823 0.116 0.000 0.658 322 V HN 0.314 nan 8.190 nan 0.000 0.455 323 R N -0.917 119.501 120.500 -0.138 0.000 2.075 323 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 323 R C 2.442 178.567 176.300 -0.291 0.000 1.126 323 R CA 1.638 57.645 56.100 -0.156 0.000 0.963 323 R CB -0.252 29.975 30.300 -0.123 0.000 0.858 323 R HN 0.548 nan 8.270 nan 0.000 0.435 324 Q N -0.090 119.470 119.800 -0.399 0.000 2.135 324 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 324 Q C 1.966 177.632 176.000 -0.556 0.000 0.981 324 Q CA 1.528 57.011 55.803 -0.533 0.000 0.856 324 Q CB 0.161 28.575 28.738 -0.540 0.000 0.902 324 Q HN 0.180 nan 8.270 nan 0.000 0.425 325 Q N -0.286 119.094 119.800 -0.701 0.000 2.050 325 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 325 Q C 1.846 177.279 176.000 -0.945 0.000 0.980 325 Q CA 1.711 56.844 55.803 -1.116 0.000 0.840 325 Q CB -0.524 27.451 28.738 -1.272 0.000 0.898 325 Q HN 0.457 nan 8.270 nan 0.000 0.424 326 A N 0.111 122.684 122.820 -0.413 0.000 1.883 326 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 326 A C 2.033 179.703 177.584 0.142 0.000 1.186 326 A CA 1.645 53.682 52.037 0.000 0.000 0.624 326 A CB -0.836 18.242 19.000 0.129 0.000 0.822 326 A HN 0.399 nan 8.150 nan 0.000 0.444 327 L N -0.851 120.366 121.223 -0.009 0.000 2.056 327 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 327 L C 2.469 179.374 176.870 0.058 0.000 1.078 327 L CA 2.608 57.472 54.840 0.041 0.000 0.749 327 L CB -0.618 41.329 42.059 -0.187 0.000 0.901 327 L HN 0.466 nan 8.230 nan 0.000 0.433 328 Q N -1.289 118.463 119.800 -0.081 0.000 2.046 328 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 328 Q C 1.935 177.997 176.000 0.104 0.000 0.975 328 Q CA 2.067 57.871 55.803 0.001 0.000 0.836 328 Q CB -0.374 28.310 28.738 -0.090 0.000 0.896 328 Q HN 0.569 nan 8.270 nan 0.000 0.428 329 W N -0.649 120.639 121.300 -0.021 0.000 2.363 329 W HA 0.105 4.765 4.660 -0.000 0.000 0.296 329 W C 1.925 178.376 176.519 -0.113 0.000 1.212 329 W CA 1.207 58.507 57.345 -0.075 0.000 1.260 329 W CB -1.115 28.284 29.460 -0.102 0.000 1.131 329 W HN 0.328 nan 8.180 nan 0.000 0.530 330 G N -1.479 107.370 108.800 0.083 0.000 2.985 330 G HA2 0.092 4.052 3.960 -0.000 0.000 0.209 330 G HA3 0.092 4.052 3.960 -0.000 0.000 0.209 330 G C 1.081 175.941 174.900 -0.067 0.000 1.165 330 G CA 1.075 46.026 45.100 -0.248 0.000 0.776 330 G HN 0.161 nan 8.290 nan 0.000 0.541 331 T N -0.001 114.594 114.554 0.068 0.000 3.463 331 T HA 0.384 4.734 4.350 -0.000 0.000 0.203 331 T C 2.673 177.408 174.700 0.059 0.000 0.955 331 T CA 0.701 62.841 62.100 0.065 0.000 1.230 331 T CB -0.527 68.389 68.868 0.082 0.000 1.392 331 T HN 0.117 nan 8.240 nan 0.000 0.361 332 A N 1.493 124.363 122.820 0.083 0.000 1.884 332 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 332 A C 1.841 179.456 177.584 0.051 0.000 1.197 332 A CA 2.027 54.105 52.037 0.068 0.000 0.637 332 A CB -0.873 18.176 19.000 0.082 0.000 0.827 332 A HN 0.545 nan 8.150 nan 0.000 0.450 333 M N -0.235 119.406 119.600 0.069 0.000 2.723 333 M HA 0.263 4.743 4.480 -0.000 0.000 0.270 333 M C 0.981 177.279 176.300 -0.003 0.000 1.282 333 M CA 0.436 55.757 55.300 0.035 0.000 0.995 333 M CB 0.102 32.736 32.600 0.057 0.000 1.430 333 M HN 0.486 nan 8.290 nan 0.000 0.477 334 G N 1.736 110.531 108.800 -0.008 0.000 2.379 334 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.281 334 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.281 334 G C -0.039 174.820 174.900 -0.068 0.000 0.855 334 G CA 0.469 45.546 45.100 -0.038 0.000 1.105 334 G HN 0.334 nan 8.290 nan 0.000 0.482 335 K N -0.019 120.330 120.400 -0.085 0.000 2.156 335 K HA 0.383 4.703 4.320 -0.000 0.000 0.250 335 K C 0.491 176.999 176.600 -0.154 0.000 0.955 335 K CA -0.831 55.389 56.287 -0.111 0.000 0.855 335 K CB 1.444 33.875 32.500 -0.116 0.000 1.101 335 K HN 0.204 nan 8.250 nan 0.000 0.434 336 K N 1.691 122.017 120.400 -0.122 0.000 2.310 336 K HA 0.222 4.542 4.320 -0.000 0.000 0.290 336 K C -0.450 176.099 176.600 -0.085 0.000 1.077 336 K CA -0.360 55.865 56.287 -0.102 0.000 0.922 336 K CB 0.708 33.179 32.500 -0.049 0.000 1.057 336 K HN 0.214 nan 8.250 nan 0.000 0.479 337 V N 2.077 121.904 119.914 -0.145 0.000 2.472 337 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 337 V C 0.628 176.793 176.094 0.118 0.000 1.037 337 V CA -0.956 61.330 62.300 -0.023 0.000 0.908 337 V CB 1.670 33.458 31.823 -0.058 0.000 0.985 337 V HN 0.863 nan 8.190 nan 0.000 0.454 338 G N 4.576 113.464 108.800 0.147 0.000 2.370 338 G HA2 0.673 4.633 3.960 -0.000 0.000 0.317 338 G HA3 0.673 4.633 3.960 -0.000 0.000 0.317 338 G C -0.994 174.028 174.900 0.205 0.000 1.162 338 G CA -0.492 44.718 45.100 0.185 0.000 0.922 338 G HN 0.584 nan 8.290 nan 0.000 0.454 339 L N 1.749 123.110 121.223 0.230 0.000 2.322 339 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 339 L C 0.262 177.266 176.870 0.222 0.000 1.014 339 L CA -0.968 54.003 54.840 0.217 0.000 0.815 339 L CB 2.379 44.571 42.059 0.222 0.000 1.247 339 L HN 0.597 nan 8.230 nan 0.000 0.421 340 A N 5.071 128.013 122.820 0.202 0.000 3.082 340 A HA 0.568 4.888 4.320 -0.000 0.000 0.328 340 A C -0.441 177.265 177.584 0.203 0.000 1.089 340 A CA -0.524 51.646 52.037 0.222 0.000 0.802 340 A CB 0.408 19.480 19.000 0.121 0.000 1.138 340 A HN 0.541 nan 8.150 nan 0.000 0.474 341 M N 3.393 123.125 119.600 0.220 0.000 2.435 341 M HA 0.216 4.696 4.480 -0.000 0.000 0.344 341 M C 0.560 177.000 176.300 0.233 0.000 1.329 341 M CA -0.104 55.314 55.300 0.196 0.000 1.320 341 M CB -0.096 32.601 32.600 0.162 0.000 1.309 341 M HN 0.585 nan 8.290 nan 0.000 0.451 342 L N 0.592 121.947 121.223 0.220 0.000 2.549 342 L HA -0.093 4.247 4.340 -0.000 0.000 0.230 342 L C 1.198 178.198 176.870 0.216 0.000 1.162 342 L CA 0.980 55.952 54.840 0.221 0.000 0.834 342 L CB -0.340 41.786 42.059 0.112 0.000 0.947 342 L HN 0.653 nan 8.230 nan 0.000 0.452 343 E N 0.312 120.651 120.200 0.232 0.000 2.624 343 E HA 0.103 4.453 4.350 -0.000 0.000 0.210 343 E C -0.232 176.530 176.600 0.270 0.000 0.997 343 E CA -0.078 56.493 56.400 0.285 0.000 0.999 343 E CB 0.641 30.476 29.700 0.226 0.000 1.040 343 E HN 0.503 nan 8.360 nan 0.000 0.469 344 E N -0.498 119.836 120.200 0.223 0.000 2.378 344 E HA 0.240 4.590 4.350 -0.000 0.000 0.283 344 E C -0.706 175.935 176.600 0.069 0.000 0.979 344 E CA -0.908 55.550 56.400 0.096 0.000 0.795 344 E CB 0.987 30.736 29.700 0.081 0.000 1.221 344 E HN 0.002 nan 8.360 nan 0.000 0.428 345 S N 0.990 116.678 115.700 -0.020 0.000 2.573 345 S HA 0.029 4.499 4.470 -0.000 0.000 0.277 345 S C 1.651 176.260 174.600 0.015 0.000 1.346 345 S CA -0.213 57.975 58.200 -0.019 0.000 1.034 345 S CB 1.179 64.339 63.200 -0.067 0.000 0.879 345 S HN 1.070 nan 8.310 nan 0.000 0.528 346 V N 0.364 120.287 119.914 0.014 0.000 2.282 346 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 346 V C 2.437 178.540 176.094 0.016 0.000 1.057 346 V CA 1.969 64.282 62.300 0.020 0.000 1.032 346 V CB -1.374 30.451 31.823 0.003 0.000 0.645 346 V HN 0.949 nan 8.190 nan 0.000 0.447 347 E N 0.610 120.815 120.200 0.009 0.000 2.118 347 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 347 E C 2.044 178.668 176.600 0.040 0.000 0.992 347 E CA 1.861 58.276 56.400 0.026 0.000 0.804 347 E CB -0.454 29.250 29.700 0.006 0.000 0.741 347 E HN 0.816 nan 8.360 nan 0.000 0.458 348 E N 0.541 120.754 120.200 0.021 0.000 2.007 348 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 348 E C 2.272 178.899 176.600 0.046 0.000 0.999 348 E CA 2.115 58.530 56.400 0.026 0.000 0.811 348 E CB -0.216 29.489 29.700 0.007 0.000 0.762 348 E HN 0.373 nan 8.360 nan 0.000 0.450 349 T N -0.137 114.445 114.554 0.047 0.000 2.737 349 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 349 T C 1.891 176.625 174.700 0.057 0.000 1.040 349 T CA 1.745 63.875 62.100 0.050 0.000 1.142 349 T CB -0.277 68.630 68.868 0.065 0.000 0.861 349 T HN 0.212 nan 8.240 nan 0.000 0.456 350 A N 0.899 123.763 122.820 0.072 0.000 1.933 350 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 350 A C 2.281 179.996 177.584 0.219 0.000 1.175 350 A CA 2.054 54.177 52.037 0.143 0.000 0.628 350 A CB -0.919 18.121 19.000 0.066 0.000 0.814 350 A HN 0.808 nan 8.150 nan 0.000 0.444 351 E N -0.099 120.199 120.200 0.163 0.000 2.051 351 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 351 E C 1.341 178.015 176.600 0.124 0.000 0.991 351 E CA 1.432 57.935 56.400 0.172 0.000 0.799 351 E CB -0.168 29.602 29.700 0.117 0.000 0.748 351 E HN 0.566 nan 8.360 nan 0.000 0.449 352 D N 0.566 121.006 120.400 0.067 0.000 2.104 352 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 352 D C 2.232 178.507 176.300 -0.042 0.000 0.994 352 D CA 1.054 55.061 54.000 0.013 0.000 0.830 352 D CB -0.279 40.517 40.800 -0.007 0.000 0.959 352 D HN 0.268 nan 8.370 nan 0.000 0.452 353 L N 0.633 121.820 121.223 -0.060 0.000 1.989 353 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 353 L C 2.693 179.457 176.870 -0.178 0.000 1.071 353 L CA 0.849 55.576 54.840 -0.188 0.000 0.749 353 L CB -0.385 41.511 42.059 -0.272 0.000 0.890 353 L HN 0.008 nan 8.230 nan 0.000 0.431 354 I N -0.252 120.289 120.570 -0.048 0.000 2.208 354 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 354 I C 2.578 178.725 176.117 0.050 0.000 1.097 354 I CA 1.577 62.889 61.300 0.020 0.000 1.363 354 I CB -0.809 37.358 38.000 0.278 0.000 1.051 354 I HN 0.319 nan 8.210 nan 0.000 0.413 355 G N 0.704 109.553 108.800 0.082 0.000 2.404 355 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 355 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 355 G C 1.611 176.497 174.900 -0.023 0.000 1.174 355 G CA 0.457 45.595 45.100 0.063 0.000 0.780 355 G HN 0.224 nan 8.290 nan 0.000 0.537 356 L N 0.291 121.472 121.223 -0.069 0.000 1.990 356 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 356 L C 2.464 179.382 176.870 0.079 0.000 1.072 356 L CA 2.623 57.370 54.840 -0.155 0.000 0.755 356 L CB -1.041 40.779 42.059 -0.399 0.000 0.889 356 L HN 0.489 nan 8.230 nan 0.000 0.432 357 H N -0.969 118.027 119.070 -0.122 0.000 2.431 357 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 357 H C 0.803 176.040 175.328 -0.151 0.000 1.115 357 H CA 1.755 57.746 56.048 -0.095 0.000 1.277 357 H CB 0.249 29.857 29.762 -0.257 0.000 1.372 357 H HN 0.477 nan 8.280 nan 0.000 0.516 358 N N 0.083 118.606 118.700 -0.296 0.000 2.214 358 N HA 0.049 4.789 4.740 -0.000 0.000 0.214 358 N C -0.461 174.876 175.510 -0.288 0.000 1.132 358 N CA -0.176 52.527 53.050 -0.578 0.000 0.856 358 N CB 0.526 38.196 38.487 -1.363 0.000 1.020 358 N HN 0.145 nan 8.380 nan 0.000 0.509 359 R N -0.731 119.765 120.500 -0.005 0.000 3.422 359 R HA -0.113 4.227 4.340 -0.000 0.000 0.267 359 R C -1.076 175.250 176.300 0.044 0.000 1.074 359 R CA 0.461 56.616 56.100 0.091 0.000 0.718 359 R CB -3.031 27.231 30.300 -0.063 0.000 1.157 359 R HN 0.154 nan 8.270 nan 0.000 0.440 360 V N -2.579 117.361 119.914 0.044 0.000 2.971 360 V HA 0.520 4.640 4.120 -0.000 0.000 0.309 360 V C 0.612 176.758 176.094 0.087 0.000 1.130 360 V CA -1.271 61.074 62.300 0.074 0.000 0.964 360 V CB 2.804 34.700 31.823 0.123 0.000 1.029 360 V HN 0.089 nan 8.190 nan 0.000 0.427 361 R N 2.226 122.780 120.500 0.091 0.000 3.235 361 R HA 0.260 4.600 4.340 -0.000 0.000 0.232 361 R C 0.711 177.073 176.300 0.104 0.000 1.475 361 R CA -0.504 55.652 56.100 0.094 0.000 1.405 361 R CB 0.492 30.851 30.300 0.098 0.000 1.266 361 R HN 0.718 nan 8.270 nan 0.000 0.650 362 L N 1.993 123.291 121.223 0.124 0.000 2.081 362 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 362 L C 2.424 179.353 176.870 0.098 0.000 1.080 362 L CA 1.945 56.871 54.840 0.142 0.000 0.754 362 L CB -0.469 41.702 42.059 0.187 0.000 0.893 362 L HN 0.408 nan 8.230 nan 0.000 0.433 363 R N -1.156 119.393 120.500 0.082 0.000 2.075 363 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 363 R C 1.655 177.986 176.300 0.051 0.000 1.126 363 R CA 1.109 57.245 56.100 0.059 0.000 0.963 363 R CB -0.006 30.324 30.300 0.050 0.000 0.858 363 R HN 0.320 nan 8.270 nan 0.000 0.435 364 Q N -0.274 119.562 119.800 0.060 0.000 2.431 364 Q HA 0.123 4.463 4.340 -0.000 0.000 0.210 364 Q C -0.659 175.371 176.000 0.050 0.000 0.958 364 Q CA 0.267 56.102 55.803 0.054 0.000 0.957 364 Q CB 0.849 29.626 28.738 0.064 0.000 1.007 364 Q HN -0.004 nan 8.270 nan 0.000 0.511 365 S N -0.578 115.153 115.700 0.052 0.000 2.775 365 S HA 0.225 4.695 4.470 -0.000 0.000 0.277 365 S C -0.550 174.072 174.600 0.035 0.000 1.156 365 S CA -0.669 57.559 58.200 0.047 0.000 1.081 365 S CB 0.619 63.856 63.200 0.062 0.000 1.054 365 S HN 0.055 nan 8.310 nan 0.000 0.482 366 D N 1.824 122.237 120.400 0.022 0.000 2.317 366 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 366 D C 2.072 178.375 176.300 0.005 0.000 0.966 366 D CA 1.239 55.245 54.000 0.009 0.000 0.876 366 D CB 0.294 41.096 40.800 0.003 0.000 0.927 366 D HN 0.577 nan 8.370 nan 0.000 0.519 367 S N -0.024 115.683 115.700 0.012 0.000 2.345 367 S HA -0.068 4.402 4.470 -0.000 0.000 0.219 367 S C 2.033 176.638 174.600 0.010 0.000 1.031 367 S CA 0.268 58.474 58.200 0.009 0.000 0.984 367 S CB -0.663 62.546 63.200 0.015 0.000 0.874 367 S HN 0.215 nan 8.310 nan 0.000 0.451 368 L N 1.303 122.543 121.223 0.029 0.000 2.042 368 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 368 L C 2.763 179.644 176.870 0.019 0.000 1.076 368 L CA 1.721 56.586 54.840 0.041 0.000 0.749 368 L CB -0.413 41.700 42.059 0.090 0.000 0.893 368 L HN 0.406 nan 8.230 nan 0.000 0.432 369 K N -0.719 119.694 120.400 0.021 0.000 2.009 369 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 369 K C 2.190 178.762 176.600 -0.046 0.000 1.049 369 K CA 1.492 57.776 56.287 -0.004 0.000 0.929 369 K CB -0.301 32.195 32.500 -0.006 0.000 0.714 369 K HN 0.237 nan 8.250 nan 0.000 0.440 370 R N 1.366 121.842 120.500 -0.039 0.000 2.094 370 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 370 R C 1.997 178.263 176.300 -0.057 0.000 1.137 370 R CA 1.642 57.712 56.100 -0.050 0.000 0.943 370 R CB -0.082 30.197 30.300 -0.034 0.000 0.850 370 R HN 0.234 nan 8.270 nan 0.000 0.433 371 E N 0.904 121.076 120.200 -0.046 0.000 2.019 371 E HA -0.265 4.085 4.350 -0.000 0.000 0.208 371 E C 2.064 178.606 176.600 -0.097 0.000 1.030 371 E CA 2.058 58.424 56.400 -0.057 0.000 0.856 371 E CB -0.659 29.017 29.700 -0.040 0.000 0.781 371 E HN 0.600 nan 8.360 nan 0.000 0.471 372 I N -1.013 119.470 120.570 -0.145 0.000 2.381 372 I HA -0.263 3.907 4.170 -0.000 0.000 0.255 372 I C 2.361 178.397 176.117 -0.136 0.000 1.140 372 I CA 1.516 62.668 61.300 -0.247 0.000 1.404 372 I CB -0.368 37.383 38.000 -0.416 0.000 1.075 372 I HN 0.032 nan 8.210 nan 0.000 0.433 373 I N 1.002 121.511 120.570 -0.103 0.000 2.406 373 I HA -0.151 4.019 4.170 -0.000 0.000 0.249 373 I C 2.543 178.620 176.117 -0.067 0.000 1.122 373 I CA 1.278 62.521 61.300 -0.095 0.000 1.431 373 I CB -0.225 37.678 38.000 -0.162 0.000 1.087 373 I HN 0.316 nan 8.210 nan 0.000 0.424 374 E N 1.021 121.181 120.200 -0.068 0.000 2.060 374 E HA -0.142 4.208 4.350 -0.000 0.000 0.189 374 E C 1.548 178.120 176.600 -0.047 0.000 0.974 374 E CA 1.045 57.414 56.400 -0.051 0.000 0.808 374 E CB -0.270 29.402 29.700 -0.046 0.000 0.768 374 E HN 0.550 nan 8.360 nan 0.000 0.453 375 N N 0.515 119.179 118.700 -0.060 0.000 2.571 375 N HA -0.087 4.653 4.740 -0.000 0.000 0.189 375 N C 1.242 176.715 175.510 -0.062 0.000 1.154 375 N CA 1.058 54.074 53.050 -0.057 0.000 0.907 375 N CB 0.601 39.049 38.487 -0.066 0.000 0.977 375 N HN 0.262 nan 8.380 nan 0.000 0.449 376 G N 1.248 110.013 108.800 -0.058 0.000 2.205 376 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 376 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 376 G C 0.945 175.796 174.900 -0.082 0.000 0.980 376 G CA 0.580 45.656 45.100 -0.040 0.000 0.632 376 G HN 0.445 nan 8.290 nan 0.000 0.533 377 K N -0.690 119.593 120.400 -0.196 0.000 2.152 377 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 377 K C 2.061 178.365 176.600 -0.494 0.000 1.048 377 K CA 1.548 57.583 56.287 -0.420 0.000 0.933 377 K CB -0.283 31.791 32.500 -0.710 0.000 0.721 377 K HN 0.478 nan 8.250 nan 0.000 0.447 378 F N 2.961 122.661 119.950 -0.418 0.000 2.043 378 F HA -0.348 4.179 4.527 -0.000 0.000 0.297 378 F C 1.704 177.531 175.800 0.045 0.000 1.118 378 F CA 1.892 59.784 58.000 -0.180 0.000 1.202 378 F CB -0.408 38.532 39.000 -0.099 0.000 0.965 378 F HN 0.071 nan 8.300 nan 0.000 0.482 379 D N -0.083 120.185 120.400 -0.220 0.000 2.123 379 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 379 D C 2.222 178.492 176.300 -0.050 0.000 0.992 379 D CA 1.669 55.527 54.000 -0.238 0.000 0.833 379 D CB -0.524 40.249 40.800 -0.045 0.000 0.954 379 D HN 0.537 nan 8.370 nan 0.000 0.455 380 Q N -0.401 119.397 119.800 -0.003 0.000 2.002 380 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 380 Q C 2.241 178.386 176.000 0.241 0.000 0.988 380 Q CA 1.501 57.369 55.803 0.108 0.000 0.843 380 Q CB -0.062 28.740 28.738 0.107 0.000 0.908 380 Q HN 0.316 nan 8.270 nan 0.000 0.420 381 W N -0.160 121.128 121.300 -0.020 0.000 2.335 381 W HA -0.214 4.446 4.660 0.000 0.000 0.311 381 W C 2.087 178.570 176.519 -0.060 0.000 1.213 381 W CA 0.699 58.032 57.345 -0.020 0.000 1.274 381 W CB -1.361 28.111 29.460 0.020 0.000 1.148 381 W HN 0.256 nan 8.180 nan 0.000 0.498 382 F N 1.767 121.684 119.950 -0.055 0.000 2.091 382 F HA -0.291 4.236 4.527 0.000 0.000 0.299 382 F C 2.079 177.890 175.800 0.018 0.000 1.103 382 F CA 2.453 60.390 58.000 -0.105 0.000 1.228 382 F CB -0.432 38.273 39.000 -0.493 0.000 0.984 382 F HN -0.238 nan 8.300 nan 0.000 0.477 383 D N -0.035 120.467 120.400 0.169 0.000 2.103 383 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 383 D C 2.157 178.454 176.300 -0.005 0.000 0.978 383 D CA 1.083 55.137 54.000 0.090 0.000 0.829 383 D CB -0.559 40.331 40.800 0.151 0.000 0.981 383 D HN 0.298 nan 8.370 nan 0.000 0.464 384 E N 0.397 120.622 120.200 0.042 0.000 2.284 384 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 384 E C 1.912 178.517 176.600 0.010 0.000 1.008 384 E CA 0.471 56.902 56.400 0.051 0.000 0.829 384 E CB 0.010 29.765 29.700 0.090 0.000 0.744 384 E HN 0.253 nan 8.360 nan 0.000 0.491 385 L N -1.701 119.401 121.223 -0.201 0.000 2.488 385 L HA 0.109 4.449 4.340 -0.000 0.000 0.186 385 L C 1.420 177.951 176.870 -0.565 0.000 1.124 385 L CA 0.915 55.411 54.840 -0.575 0.000 0.838 385 L CB -0.423 41.034 42.059 -1.003 0.000 1.107 385 L HN -0.138 nan 8.230 nan 0.000 0.494 386 F N 0.711 120.435 119.950 -0.377 0.000 2.769 386 F HA 0.296 4.823 4.527 -0.000 0.000 0.304 386 F C 2.108 177.779 175.800 -0.215 0.000 1.158 386 F CA 0.321 58.107 58.000 -0.356 0.000 1.398 386 F CB -1.311 37.239 39.000 -0.750 0.000 1.094 386 F HN 0.163 nan 8.300 nan 0.000 0.553 387 G N 0.876 109.655 108.800 -0.035 0.000 2.453 387 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.215 387 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.215 387 G C 1.407 176.332 174.900 0.041 0.000 1.201 387 G CA 0.689 45.801 45.100 0.021 0.000 0.784 387 G HN 0.311 nan 8.290 nan 0.000 0.545 388 N N 0.704 119.422 118.700 0.031 0.000 2.635 388 N HA 0.087 4.827 4.740 -0.000 0.000 0.191 388 N C 0.391 175.926 175.510 0.041 0.000 1.155 388 N CA 0.827 53.895 53.050 0.031 0.000 0.927 388 N CB -0.064 38.430 38.487 0.012 0.000 0.976 388 N HN 0.385 nan 8.380 nan 0.000 0.448 389 D N -1.311 119.125 120.400 0.061 0.000 2.689 389 D HA -0.166 4.474 4.640 -0.000 0.000 0.237 389 D C 0.476 176.801 176.300 0.042 0.000 1.148 389 D CA 1.293 55.328 54.000 0.059 0.000 0.656 389 D CB -1.101 39.759 40.800 0.100 0.000 1.050 389 D HN 0.463 nan 8.370 nan 0.000 0.426 390 T N -3.178 111.353 114.554 -0.039 0.000 3.014 390 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 390 T C 0.732 175.176 174.700 -0.427 0.000 1.060 390 T CA -0.160 61.819 62.100 -0.201 0.000 1.040 390 T CB 0.013 68.658 68.868 -0.372 0.000 0.971 390 T HN 0.182 nan 8.240 nan 0.000 0.497 391 F N 2.308 122.131 119.950 -0.212 0.000 2.443 391 F HA 0.592 5.119 4.527 -0.000 0.000 0.335 391 F C 0.632 176.036 175.800 -0.661 0.000 1.104 391 F CA -0.960 56.916 58.000 -0.207 0.000 1.013 391 F CB 1.102 40.123 39.000 0.034 0.000 1.136 391 F HN 0.129 nan 8.300 nan 0.000 0.470 392 H N 3.500 122.697 119.070 0.210 0.000 2.974 392 H HA 0.636 5.192 4.556 -0.000 0.000 0.366 392 H C -1.432 173.989 175.328 0.155 0.000 1.155 392 H CA -0.828 55.301 56.048 0.135 0.000 1.186 392 H CB 2.201 32.009 29.762 0.077 0.000 1.799 392 H HN 0.388 nan 8.280 nan 0.000 0.541 393 L N 1.213 122.573 121.223 0.229 0.000 2.350 393 L HA 0.301 4.641 4.340 -0.000 0.000 0.260 393 L C -0.368 176.644 176.870 0.236 0.000 1.015 393 L CA -1.040 53.929 54.840 0.215 0.000 0.821 393 L CB 0.878 43.024 42.059 0.146 0.000 1.370 393 L HN 0.460 nan 8.230 nan 0.000 0.416 394 Y N 0.410 120.787 120.300 0.127 0.000 2.299 394 Y HA 0.537 5.087 4.550 0.000 0.000 0.335 394 Y C -0.603 175.355 175.900 0.098 0.000 1.287 394 Y CA -0.229 57.939 58.100 0.112 0.000 1.424 394 Y CB 1.039 39.561 38.460 0.103 0.000 1.326 394 Y HN 0.697 nan 8.280 nan 0.000 0.567 395 D N 1.786 121.771 120.400 -0.693 0.000 2.970 395 D HA 0.414 5.054 4.640 -0.000 0.000 0.230 395 D C -0.786 175.177 176.300 -0.562 0.000 1.276 395 D CA 0.107 53.843 54.000 -0.441 0.000 0.910 395 D CB 1.851 42.537 40.800 -0.190 0.000 1.590 395 D HN 0.606 nan 8.370 nan 0.000 0.551 396 S N 2.645 118.175 115.700 -0.284 0.000 7.218 396 S HA 0.108 4.578 4.470 -0.000 0.000 0.058 396 S C -0.366 174.316 174.600 0.137 0.000 1.508 396 S CA 0.615 58.743 58.200 -0.121 0.000 0.976 396 S CB -0.966 62.114 63.200 -0.200 0.000 1.104 396 S HN 0.825 nan 8.310 nan 0.000 0.545 397 F N 0.257 120.195 119.950 -0.020 0.000 1.817 397 F HA -0.034 4.493 4.527 -0.000 0.000 0.444 397 F C -0.230 175.587 175.800 0.028 0.000 0.523 397 F CA 1.273 59.286 58.000 0.023 0.000 2.158 397 F CB -1.369 37.633 39.000 0.004 0.000 2.957 397 F HN 0.637 nan 8.300 nan 0.000 0.235 398 A N 2.674 125.501 122.820 0.012 0.000 2.527 398 A HA 0.467 4.787 4.320 -0.000 0.000 0.313 398 A C 0.444 178.010 177.584 -0.031 0.000 1.410 398 A CA 0.221 52.233 52.037 -0.042 0.000 1.060 398 A CB -0.368 18.640 19.000 0.014 0.000 1.137 398 A HN 0.366 nan 8.150 nan 0.000 0.542 399 E N 0.977 121.113 120.200 -0.106 0.000 3.254 399 E HA -0.101 4.249 4.350 -0.000 0.000 0.321 399 E C 0.415 177.020 176.600 0.009 0.000 0.718 399 E CA 0.916 57.274 56.400 -0.069 0.000 1.140 399 E CB -0.102 29.544 29.700 -0.089 0.000 0.764 399 E HN 0.727 nan 8.360 nan 0.000 0.501 400 A N 4.071 126.910 122.820 0.033 0.000 2.301 400 A HA 0.209 4.529 4.320 -0.000 0.000 0.312 400 A C 0.243 177.817 177.584 -0.017 0.000 1.182 400 A CA -0.658 51.406 52.037 0.044 0.000 0.826 400 A CB 1.123 20.136 19.000 0.023 0.000 1.134 400 A HN 0.582 nan 8.150 nan 0.000 0.501 401 E N 1.693 121.885 120.200 -0.013 0.000 2.349 401 E HA 0.176 4.526 4.350 -0.000 0.000 0.265 401 E C 0.673 177.248 176.600 -0.041 0.000 1.064 401 E CA 0.046 56.431 56.400 -0.024 0.000 0.886 401 E CB 0.956 30.648 29.700 -0.014 0.000 1.036 401 E HN 0.683 nan 8.360 nan 0.000 0.413 402 T N 3.624 118.157 114.554 -0.035 0.000 2.505 402 T HA -0.238 4.112 4.350 -0.000 0.000 0.259 402 T C 1.059 175.729 174.700 -0.050 0.000 1.158 402 T CA 2.187 64.265 62.100 -0.037 0.000 1.190 402 T CB -0.437 68.419 68.868 -0.020 0.000 0.864 402 T HN 0.529 nan 8.240 nan 0.000 0.413 403 D N -0.100 120.275 120.400 -0.041 0.000 2.133 403 D HA -0.080 4.560 4.640 -0.000 0.000 0.195 403 D C 2.312 178.577 176.300 -0.059 0.000 0.997 403 D CA 1.005 54.976 54.000 -0.049 0.000 0.840 403 D CB -0.190 40.590 40.800 -0.034 0.000 0.947 403 D HN 0.120 nan 8.370 nan 0.000 0.452 404 R N 0.163 120.636 120.500 -0.044 0.000 2.115 404 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 404 R C 2.127 178.389 176.300 -0.063 0.000 1.133 404 R CA 1.231 57.311 56.100 -0.033 0.000 0.935 404 R CB -0.962 29.332 30.300 -0.010 0.000 0.853 404 R HN 0.239 nan 8.270 nan 0.000 0.433 405 L N 0.119 121.276 121.223 -0.111 0.000 1.989 405 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 405 L C 2.020 178.784 176.870 -0.176 0.000 1.071 405 L CA 1.745 56.459 54.840 -0.209 0.000 0.749 405 L CB -0.765 41.157 42.059 -0.229 0.000 0.890 405 L HN 0.299 nan 8.230 nan 0.000 0.431 406 L N 0.009 121.141 121.223 -0.153 0.000 2.013 406 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 406 L C 2.697 179.404 176.870 -0.272 0.000 1.073 406 L CA 2.113 56.821 54.840 -0.220 0.000 0.753 406 L CB -1.156 40.793 42.059 -0.183 0.000 0.890 406 L HN 0.417 nan 8.230 nan 0.000 0.432 407 A N -0.536 122.184 122.820 -0.167 0.000 1.873 407 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 407 A C 2.307 179.849 177.584 -0.069 0.000 1.193 407 A CA 2.150 54.115 52.037 -0.120 0.000 0.629 407 A CB -0.539 18.422 19.000 -0.065 0.000 0.826 407 A HN 0.406 nan 8.150 nan 0.000 0.447 408 K N -0.357 120.026 120.400 -0.028 0.000 2.074 408 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 408 K C 1.888 178.529 176.600 0.068 0.000 1.048 408 K CA 1.647 57.980 56.287 0.076 0.000 0.926 408 K CB -0.546 32.005 32.500 0.085 0.000 0.713 408 K HN 0.542 nan 8.250 nan 0.000 0.444 409 L N 0.359 121.542 121.223 -0.067 0.000 2.141 409 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 409 L C 2.633 179.440 176.870 -0.105 0.000 1.094 409 L CA 0.892 55.704 54.840 -0.046 0.000 0.763 409 L CB -0.677 41.344 42.059 -0.063 0.000 0.908 409 L HN 0.179 nan 8.230 nan 0.000 0.437 410 A N -0.417 122.203 122.820 -0.332 0.000 1.969 410 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 410 A C 2.212 179.801 177.584 0.008 0.000 1.169 410 A CA 1.395 53.252 52.037 -0.299 0.000 0.635 410 A CB -0.730 18.069 19.000 -0.335 0.000 0.810 410 A HN 0.489 nan 8.150 nan 0.000 0.445 411 Y N 0.264 120.525 120.300 -0.064 0.000 2.220 411 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 411 Y C 2.203 178.102 175.900 -0.001 0.000 1.129 411 Y CA 1.765 59.853 58.100 -0.020 0.000 1.161 411 Y CB -0.401 38.051 38.460 -0.013 0.000 0.997 411 Y HN 0.263 nan 8.280 nan 0.000 0.522 412 M N -0.321 119.178 119.600 -0.169 0.000 2.108 412 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 412 M C 2.274 178.463 176.300 -0.185 0.000 1.066 412 M CA 2.031 57.184 55.300 -0.246 0.000 1.107 412 M CB -0.363 32.229 32.600 -0.013 0.000 1.356 412 M HN 0.148 nan 8.290 nan 0.000 0.406 413 R N 0.482 120.972 120.500 -0.017 0.000 2.057 413 R HA 0.009 4.349 4.340 -0.000 0.000 0.229 413 R C 1.972 178.258 176.300 -0.024 0.000 1.136 413 R CA 2.251 58.373 56.100 0.037 0.000 0.952 413 R CB -0.704 29.741 30.300 0.242 0.000 0.848 413 R HN 0.173 nan 8.270 nan 0.000 0.430 414 S N -0.638 115.058 115.700 -0.007 0.000 2.387 414 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 414 S C 1.800 176.354 174.600 -0.077 0.000 1.041 414 S CA 0.724 58.917 58.200 -0.011 0.000 0.959 414 S CB -0.398 62.830 63.200 0.047 0.000 0.843 414 S HN 0.605 nan 8.310 nan 0.000 0.488 415 G N 1.957 110.656 108.800 -0.167 0.000 2.434 415 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.214 415 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.214 415 G C 1.170 175.833 174.900 -0.395 0.000 1.202 415 G CA 0.562 45.501 45.100 -0.268 0.000 0.788 415 G HN 0.431 nan 8.290 nan 0.000 0.539 416 L N 0.483 121.335 121.223 -0.618 0.000 2.529 416 L HA 0.293 4.633 4.340 -0.000 0.000 0.223 416 L C 1.729 178.405 176.870 -0.322 0.000 1.113 416 L CA 0.335 54.877 54.840 -0.497 0.000 0.861 416 L CB -0.281 41.347 42.059 -0.719 0.000 1.012 416 L HN 0.377 nan 8.230 nan 0.000 0.461 417 G N 0.706 109.364 108.800 -0.236 0.000 2.298 417 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.287 417 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.287 417 G C 0.108 174.934 174.900 -0.123 0.000 1.075 417 G CA -0.130 44.885 45.100 -0.142 0.000 0.960 417 G HN 0.312 nan 8.290 nan 0.000 0.502 418 C N 0.114 119.345 119.300 -0.115 0.000 2.604 418 C HA 0.396 4.856 4.460 -0.000 0.000 0.396 418 C C 1.641 176.588 174.990 -0.072 0.000 1.282 418 C CA -0.134 58.840 59.018 -0.073 0.000 2.292 418 C CB 0.887 28.610 27.740 -0.028 0.000 2.633 418 C HN 0.638 nan 8.230 nan 0.000 0.620 419 D N 0.220 120.568 120.400 -0.087 0.000 2.262 419 D HA 0.081 4.721 4.640 -0.000 0.000 0.212 419 D C 0.303 176.518 176.300 -0.142 0.000 0.964 419 D CA 1.122 55.045 54.000 -0.127 0.000 0.875 419 D CB 0.306 41.010 40.800 -0.160 0.000 0.996 419 D HN 0.330 nan 8.370 nan 0.000 0.497 420 V N 1.585 121.444 119.914 -0.090 0.000 2.960 420 V HA 0.423 4.543 4.120 -0.000 0.000 0.315 420 V C -0.358 175.768 176.094 0.054 0.000 1.087 420 V CA -0.749 61.526 62.300 -0.041 0.000 0.982 420 V CB 3.071 34.918 31.823 0.039 0.000 1.039 420 V HN -0.046 nan 8.190 nan 0.000 0.437 421 I N 4.109 124.736 120.570 0.095 0.000 2.548 421 I HA 0.409 4.579 4.170 -0.000 0.000 0.287 421 I C -1.072 175.145 176.117 0.167 0.000 1.103 421 I CA -0.273 61.110 61.300 0.138 0.000 1.049 421 I CB 2.036 40.128 38.000 0.154 0.000 1.232 421 I HN 0.381 nan 8.210 nan 0.000 0.429 422 I N 6.835 127.514 120.570 0.181 0.000 2.330 422 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 422 I C -0.353 175.858 176.117 0.157 0.000 1.001 422 I CA -0.755 60.653 61.300 0.180 0.000 1.193 422 I CB 1.772 39.882 38.000 0.182 0.000 1.345 422 I HN 0.284 nan 8.210 nan 0.000 0.461 423 L N 7.038 128.347 121.223 0.143 0.000 2.337 423 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 423 L C -0.393 176.556 176.870 0.132 0.000 1.018 423 L CA -0.286 54.629 54.840 0.124 0.000 0.876 423 L CB 0.765 42.887 42.059 0.105 0.000 1.236 423 L HN 0.387 nan 8.230 nan 0.000 0.436 424 D N 4.767 125.255 120.400 0.146 0.000 2.338 424 D HA 0.229 4.869 4.640 -0.000 0.000 0.255 424 D C -0.448 175.999 176.300 0.246 0.000 1.237 424 D CA 0.923 55.020 54.000 0.162 0.000 0.883 424 D CB 0.057 40.951 40.800 0.156 0.000 1.087 424 D HN 0.567 nan 8.370 nan 0.000 0.485 425 H N 3.214 122.331 119.070 0.078 0.000 3.955 425 H HA -0.177 4.379 4.556 0.000 0.000 0.349 425 H C -0.871 174.516 175.328 0.098 0.000 0.936 425 H CA 0.008 56.122 56.048 0.110 0.000 1.049 425 H CB -0.925 28.931 29.762 0.156 0.000 1.363 425 H HN 0.604 nan 8.280 nan 0.000 0.358 426 I N 4.197 124.971 120.570 0.340 0.000 2.966 426 I HA 0.190 4.360 4.170 -0.000 0.000 0.323 426 I C 0.055 176.322 176.117 0.250 0.000 1.253 426 I CA 0.417 61.853 61.300 0.227 0.000 1.089 426 I CB -0.168 37.910 38.000 0.129 0.000 1.812 426 I HN 0.399 nan 8.210 nan 0.000 0.534 427 S N 2.281 118.197 115.700 0.360 0.000 2.648 427 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 427 S C 0.652 175.285 174.600 0.054 0.000 1.080 427 S CA -0.237 58.102 58.200 0.232 0.000 1.159 427 S CB 0.469 63.908 63.200 0.399 0.000 1.091 427 S HN 0.352 nan 8.310 nan 0.000 0.605 428 I N 3.898 124.434 120.570 -0.057 0.000 2.270 428 I HA 0.072 4.242 4.170 -0.000 0.000 0.300 428 I C 1.447 177.531 176.117 -0.054 0.000 1.186 428 I CA -0.323 60.889 61.300 -0.146 0.000 1.431 428 I CB 0.245 38.105 38.000 -0.235 0.000 1.485 428 I HN 0.102 nan 8.210 nan 0.000 0.650 429 V N 3.790 123.684 119.914 -0.033 0.000 2.278 429 V HA 0.038 4.158 4.120 -0.000 0.000 0.238 429 V C 1.123 177.199 176.094 -0.031 0.000 1.039 429 V CA 0.263 62.552 62.300 -0.018 0.000 1.017 429 V CB -0.430 31.390 31.823 -0.004 0.000 0.657 429 V HN 0.422 nan 8.190 nan 0.000 0.462 430 V N 0.991 120.884 119.914 -0.034 0.000 5.998 430 V HA -0.075 4.045 4.120 -0.000 0.000 0.253 430 V C -0.064 176.015 176.094 -0.024 0.000 0.630 430 V CA 1.010 63.290 62.300 -0.035 0.000 0.750 430 V CB -2.492 29.305 31.823 -0.043 0.000 0.744 430 V HN 1.367 nan 8.190 nan 0.000 0.481 431 S N 1.604 117.292 115.700 -0.019 0.000 2.552 431 S HA 0.788 5.258 4.470 -0.000 0.000 0.272 431 S C 0.350 174.943 174.600 -0.011 0.000 1.150 431 S CA 0.170 58.361 58.200 -0.014 0.000 0.849 431 S CB 2.068 65.260 63.200 -0.013 0.000 1.113 431 S HN 2.369 nan 8.310 nan 0.000 0.458 432 A N 2.663 125.477 122.820 -0.009 0.000 1.928 432 A HA -0.001 4.319 4.320 -0.000 0.000 0.252 432 A C 0.609 178.189 177.584 -0.007 0.000 1.250 432 A CA 1.085 53.118 52.037 -0.007 0.000 0.764 432 A CB -2.298 16.699 19.000 -0.005 0.000 1.129 432 A HN 1.920 nan 8.150 nan 0.000 0.318 433 S N 0.186 115.881 115.700 -0.008 0.000 2.531 433 S HA 0.603 5.073 4.470 -0.000 0.000 0.279 433 S C 1.255 175.852 174.600 -0.006 0.000 1.305 433 S CA 0.232 58.427 58.200 -0.008 0.000 1.058 433 S CB 1.574 64.768 63.200 -0.010 0.000 0.899 433 S HN 2.226 nan 8.310 nan 0.000 0.493 434 G N 1.961 110.758 108.800 -0.005 0.000 2.902 434 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.215 434 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.215 434 G C -0.609 174.290 174.900 -0.002 0.000 0.976 434 G CA -0.675 44.423 45.100 -0.004 0.000 0.794 434 G HN 0.665 nan 8.290 nan 0.000 0.557 435 E N 2.241 122.439 120.200 -0.002 0.000 2.114 435 E HA 0.522 4.872 4.350 -0.000 0.000 0.266 435 E C 0.753 177.353 176.600 0.000 0.000 0.896 435 E CA 0.043 56.443 56.400 -0.000 0.000 0.750 435 E CB 1.678 31.379 29.700 0.000 0.000 1.121 435 E HN 0.465 nan 8.360 nan 0.000 0.413 436 S N 3.221 118.921 115.700 0.000 0.000 2.594 436 S HA -0.176 4.294 4.470 -0.000 0.000 0.259 436 S C 0.126 174.728 174.600 0.002 0.000 1.399 436 S CA -0.260 57.941 58.200 0.001 0.000 0.985 436 S CB 0.168 63.369 63.200 0.001 0.000 0.870 436 S HN 0.574 nan 8.310 nan 0.000 0.542 437 D N 1.344 121.745 120.400 0.003 0.000 6.201 437 D HA -0.134 4.506 4.640 -0.000 0.000 0.184 437 D C 0.664 176.968 176.300 0.006 0.000 1.039 437 D CA 1.195 55.197 54.000 0.005 0.000 0.988 437 D CB -0.474 40.330 40.800 0.006 0.000 1.295 437 D HN 0.727 nan 8.370 nan 0.000 0.734 438 E N 1.892 122.096 120.200 0.006 0.000 2.533 438 E HA -0.180 4.170 4.350 -0.000 0.000 0.203 438 E C 1.523 178.131 176.600 0.014 0.000 1.101 438 E CA 0.235 56.640 56.400 0.009 0.000 0.894 438 E CB 0.094 29.798 29.700 0.007 0.000 0.843 438 E HN 0.432 nan 8.360 nan 0.000 0.552 439 R N 0.780 121.289 120.500 0.014 0.000 2.152 439 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 439 R C 2.185 178.495 176.300 0.017 0.000 1.117 439 R CA 0.757 56.867 56.100 0.017 0.000 0.981 439 R CB -0.017 30.292 30.300 0.014 0.000 0.870 439 R HN -0.068 nan 8.270 nan 0.000 0.451 440 K N 0.429 120.837 120.400 0.014 0.000 2.166 440 K HA 0.043 4.363 4.320 -0.000 0.000 0.201 440 K C 1.931 178.540 176.600 0.015 0.000 1.052 440 K CA 0.801 57.096 56.287 0.014 0.000 0.969 440 K CB 0.157 32.664 32.500 0.010 0.000 0.761 440 K HN 0.016 nan 8.250 nan 0.000 0.459 441 M N 0.879 120.487 119.600 0.014 0.000 2.082 441 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 441 M C 2.337 178.650 176.300 0.022 0.000 1.071 441 M CA 1.339 56.648 55.300 0.015 0.000 1.103 441 M CB -1.368 31.239 32.600 0.012 0.000 1.307 441 M HN 0.070 nan 8.290 nan 0.000 0.409 442 I N 1.306 121.893 120.570 0.028 0.000 2.248 442 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 442 I C 1.759 177.896 176.117 0.034 0.000 1.107 442 I CA 1.878 63.200 61.300 0.037 0.000 1.373 442 I CB -0.533 37.492 38.000 0.042 0.000 1.055 442 I HN 0.262 nan 8.210 nan 0.000 0.418 443 D N -0.233 120.184 120.400 0.028 0.000 2.123 443 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 443 D C 1.944 178.259 176.300 0.026 0.000 0.976 443 D CA 0.890 54.905 54.000 0.026 0.000 0.831 443 D CB -0.619 40.193 40.800 0.021 0.000 0.974 443 D HN 0.390 nan 8.370 nan 0.000 0.469 444 N N 0.929 119.643 118.700 0.023 0.000 2.080 444 N HA -0.117 4.623 4.740 -0.000 0.000 0.189 444 N C 1.979 177.506 175.510 0.027 0.000 1.036 444 N CA 0.467 53.529 53.050 0.022 0.000 0.846 444 N CB -0.305 38.191 38.487 0.016 0.000 1.015 444 N HN 0.078 nan 8.380 nan 0.000 0.423 445 L N 1.173 122.413 121.223 0.027 0.000 2.013 445 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 445 L C 2.344 179.242 176.870 0.046 0.000 1.073 445 L CA 1.614 56.473 54.840 0.032 0.000 0.753 445 L CB -0.724 41.353 42.059 0.031 0.000 0.890 445 L HN 0.183 nan 8.230 nan 0.000 0.432 446 M N -0.544 119.083 119.600 0.046 0.000 2.149 446 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 446 M C 2.336 178.668 176.300 0.053 0.000 1.064 446 M CA 2.311 57.642 55.300 0.052 0.000 1.102 446 M CB -1.382 31.244 32.600 0.044 0.000 1.369 446 M HN 0.689 nan 8.290 nan 0.000 0.408 447 T N -2.441 112.140 114.554 0.045 0.000 2.777 447 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 447 T C 1.930 176.665 174.700 0.059 0.000 1.040 447 T CA 1.195 63.322 62.100 0.045 0.000 1.141 447 T CB -0.248 68.640 68.868 0.034 0.000 0.868 447 T HN 0.314 nan 8.240 nan 0.000 0.444 448 K N 0.506 120.943 120.400 0.061 0.000 2.148 448 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 448 K C 2.276 178.956 176.600 0.133 0.000 1.050 448 K CA 1.005 57.338 56.287 0.076 0.000 0.942 448 K CB -0.306 32.223 32.500 0.048 0.000 0.724 448 K HN 0.353 nan 8.250 nan 0.000 0.446 449 L N 0.436 121.735 121.223 0.127 0.000 2.023 449 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 449 L C 2.405 179.355 176.870 0.134 0.000 1.073 449 L CA 1.000 55.946 54.840 0.177 0.000 0.745 449 L CB -0.334 41.803 42.059 0.129 0.000 0.900 449 L HN 0.030 nan 8.230 nan 0.000 0.435 450 K N 0.736 121.184 120.400 0.081 0.000 2.063 450 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 450 K C 1.879 178.502 176.600 0.038 0.000 1.048 450 K CA 1.759 58.073 56.287 0.045 0.000 0.928 450 K CB -0.923 31.601 32.500 0.041 0.000 0.713 450 K HN 0.229 nan 8.250 nan 0.000 0.442 451 G N 0.141 108.983 108.800 0.070 0.000 2.459 451 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 451 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 451 G C 1.475 176.437 174.900 0.104 0.000 1.183 451 G CA 0.875 46.020 45.100 0.075 0.000 0.776 451 G HN 0.415 nan 8.290 nan 0.000 0.552 452 F N 2.839 122.796 119.950 0.011 0.000 2.126 452 F HA -0.007 4.520 4.527 0.000 0.000 0.299 452 F C 2.655 178.460 175.800 0.007 0.000 1.096 452 F CA 1.162 59.167 58.000 0.009 0.000 1.255 452 F CB -0.708 38.298 39.000 0.010 0.000 0.997 452 F HN 0.244 nan 8.300 nan 0.000 0.479 453 A N 0.323 122.899 122.820 -0.408 0.000 1.877 453 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 453 A C 2.367 179.787 177.584 -0.273 0.000 1.186 453 A CA 1.956 53.700 52.037 -0.488 0.000 0.620 453 A CB -0.930 17.923 19.000 -0.245 0.000 0.822 453 A HN 0.487 nan 8.150 nan 0.000 0.443 454 K N 0.120 120.441 120.400 -0.131 0.000 2.026 454 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 454 K C 2.322 178.887 176.600 -0.060 0.000 1.048 454 K CA 1.820 58.065 56.287 -0.070 0.000 0.929 454 K CB -0.159 32.327 32.500 -0.023 0.000 0.713 454 K HN 0.611 nan 8.250 nan 0.000 0.439 455 S N 0.100 115.778 115.700 -0.036 0.000 2.335 455 S HA -0.167 4.303 4.470 -0.000 0.000 0.216 455 S C 2.193 176.781 174.600 -0.021 0.000 1.032 455 S CA 1.811 60.010 58.200 -0.002 0.000 1.000 455 S CB -1.240 61.993 63.200 0.055 0.000 0.928 455 S HN 0.577 nan 8.310 nan 0.000 0.434 456 T N -1.121 113.406 114.554 -0.044 0.000 2.915 456 T HA 0.277 4.627 4.350 -0.000 0.000 0.269 456 T C 1.727 176.363 174.700 -0.107 0.000 1.071 456 T CA 1.089 63.159 62.100 -0.050 0.000 1.132 456 T CB -0.999 67.855 68.868 -0.023 0.000 0.878 456 T HN 1.200 nan 8.240 nan 0.000 0.479 457 G N 0.524 109.230 108.800 -0.158 0.000 2.136 457 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 457 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 457 G C 0.124 174.922 174.900 -0.169 0.000 0.989 457 G CA 0.096 45.113 45.100 -0.138 0.000 0.682 457 G HN 0.911 nan 8.290 nan 0.000 0.522 458 V N 0.425 120.193 119.914 -0.243 0.000 2.732 458 V HA 0.600 4.720 4.120 -0.000 0.000 0.297 458 V C 0.997 176.960 176.094 -0.218 0.000 1.060 458 V CA -0.393 61.773 62.300 -0.224 0.000 1.038 458 V CB 1.675 33.350 31.823 -0.246 0.000 1.003 458 V HN 0.493 nan 8.190 nan 0.000 0.481 459 V N 7.413 127.214 119.914 -0.188 0.000 2.508 459 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 459 V C 0.006 176.044 176.094 -0.093 0.000 1.041 459 V CA -0.182 62.016 62.300 -0.170 0.000 1.016 459 V CB 1.003 32.659 31.823 -0.278 0.000 0.984 459 V HN 0.665 nan 8.190 nan 0.000 0.478 460 L N 7.020 128.215 121.223 -0.045 0.000 2.319 460 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 460 L C -0.451 176.481 176.870 0.104 0.000 1.005 460 L CA 0.097 54.952 54.840 0.026 0.000 0.828 460 L CB 1.744 43.796 42.059 -0.011 0.000 1.227 460 L HN 0.438 nan 8.230 nan 0.000 0.415 461 V N 5.941 125.955 119.914 0.167 0.000 2.398 461 V HA 0.636 4.756 4.120 -0.000 0.000 0.286 461 V C -0.256 175.939 176.094 0.168 0.000 1.026 461 V CA -0.579 61.851 62.300 0.217 0.000 0.868 461 V CB 1.670 33.691 31.823 0.331 0.000 0.982 461 V HN 0.523 nan 8.190 nan 0.000 0.443 462 V N 5.942 125.938 119.914 0.136 0.000 2.914 462 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 462 V C -0.365 175.774 176.094 0.076 0.000 1.084 462 V CA -0.632 61.733 62.300 0.107 0.000 0.963 462 V CB 2.409 34.288 31.823 0.093 0.000 1.025 462 V HN 0.676 nan 8.190 nan 0.000 0.432 463 I N 3.144 123.748 120.570 0.057 0.000 2.474 463 I HA 0.688 4.858 4.170 -0.000 0.000 0.294 463 I C -0.391 175.696 176.117 -0.050 0.000 1.005 463 I CA -0.424 60.867 61.300 -0.016 0.000 1.113 463 I CB 1.801 39.783 38.000 -0.030 0.000 1.289 463 I HN 0.868 nan 8.210 nan 0.000 0.436 464 C N 3.009 122.236 119.300 -0.121 0.000 2.994 464 C HA 0.590 5.050 4.460 -0.000 0.000 0.305 464 C C -0.057 174.804 174.990 -0.214 0.000 1.251 464 C CA -0.786 58.172 59.018 -0.101 0.000 1.478 464 C CB 1.615 29.349 27.740 -0.010 0.000 1.922 464 C HN 0.739 nan 8.230 nan 0.000 0.472 465 H N 0.160 119.131 119.070 -0.164 0.000 2.509 465 H HA 0.618 5.174 4.556 -0.000 0.000 0.360 465 H C -0.350 174.934 175.328 -0.073 0.000 1.398 465 H CA 0.116 56.080 56.048 -0.140 0.000 1.429 465 H CB 0.890 30.572 29.762 -0.133 0.000 1.611 465 H HN 0.572 nan 8.280 nan 0.000 0.606 466 L N 0.517 121.792 121.223 0.087 0.000 2.319 466 L HA 0.369 4.708 4.340 -0.000 0.000 0.267 466 L C 0.118 177.066 176.870 0.130 0.000 1.011 466 L CA -0.973 53.914 54.840 0.078 0.000 0.818 466 L CB 1.617 43.697 42.059 0.036 0.000 1.316 466 L HN 0.338 nan 8.230 nan 0.000 0.432 467 K N 1.034 121.506 120.400 0.121 0.000 2.202 467 K HA 0.121 4.441 4.320 -0.000 0.000 0.264 467 K C -0.151 176.505 176.600 0.094 0.000 1.010 467 K CA -0.415 55.924 56.287 0.087 0.000 0.940 467 K CB 0.464 32.998 32.500 0.057 0.000 0.983 467 K HN 0.394 nan 8.250 nan 0.000 0.475 468 N N 3.902 122.630 118.700 0.047 0.000 2.439 468 N HA 0.044 4.784 4.740 -0.000 0.000 0.243 468 N C -1.547 173.940 175.510 -0.037 0.000 1.088 468 N CA -1.454 51.602 53.050 0.010 0.000 0.940 468 N CB 0.856 39.351 38.487 0.013 0.000 1.180 468 N HN 0.441 nan 8.380 nan 0.000 0.505 469 P HA -0.159 nan 4.420 nan 0.000 0.217 469 P C -0.198 177.059 177.300 -0.072 0.000 1.151 469 P CA 0.917 63.954 63.100 -0.104 0.000 0.849 469 P CB 0.084 31.664 31.700 -0.200 0.000 0.787 470 D N 0.209 120.565 120.400 -0.073 0.000 2.903 470 D HA -0.161 4.479 4.640 -0.000 0.000 0.210 470 D C 0.304 176.580 176.300 -0.039 0.000 1.263 470 D CA 1.098 55.070 54.000 -0.047 0.000 0.661 470 D CB -0.782 40.001 40.800 -0.029 0.000 0.936 470 D HN 0.157 nan 8.370 nan 0.000 0.392 471 K N 0.481 120.853 120.400 -0.047 0.000 2.911 471 K HA 0.441 4.761 4.320 -0.000 0.000 0.239 471 K C -0.053 176.523 176.600 -0.040 0.000 1.371 471 K CA 0.316 56.582 56.287 -0.035 0.000 0.872 471 K CB -0.315 32.166 32.500 -0.030 0.000 1.322 471 K HN 0.401 nan 8.250 nan 0.000 0.527 472 G N 2.054 110.832 108.800 -0.037 0.000 2.250 472 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.252 472 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.252 472 G C -1.796 173.081 174.900 -0.038 0.000 1.325 472 G CA -0.843 44.237 45.100 -0.034 0.000 1.091 472 G HN 0.064 nan 8.290 nan 0.000 0.476 473 K N 0.878 121.256 120.400 -0.036 0.000 2.339 473 K HA 0.807 5.127 4.320 -0.000 0.000 0.264 473 K C 0.221 176.791 176.600 -0.051 0.000 0.986 473 K CA 0.155 56.423 56.287 -0.032 0.000 0.866 473 K CB 1.190 33.682 32.500 -0.013 0.000 1.103 473 K HN 1.118 nan 8.250 nan 0.000 0.441 474 A N 1.814 124.590 122.820 -0.072 0.000 2.313 474 A HA 0.472 4.792 4.320 -0.000 0.000 0.323 474 A C 0.619 178.185 177.584 -0.029 0.000 1.133 474 A CA -0.406 51.551 52.037 -0.132 0.000 0.847 474 A CB 0.211 19.047 19.000 -0.272 0.000 1.308 474 A HN 0.944 nan 8.150 nan 0.000 0.475 475 H N 0.393 119.459 119.070 -0.008 0.000 1.501 475 H HA -0.308 4.248 4.556 -0.000 0.000 0.102 475 H C 1.414 176.733 175.328 -0.015 0.000 1.215 475 H CA 2.098 58.137 56.048 -0.014 0.000 1.877 475 H CB -0.167 29.585 29.762 -0.016 0.000 2.232 475 H HN 0.794 nan 8.280 nan 0.000 0.950 476 E N 1.384 121.665 120.200 0.136 0.000 2.448 476 E HA -0.164 4.186 4.350 -0.000 0.000 0.203 476 E C 0.588 177.212 176.600 0.041 0.000 1.046 476 E CA 1.237 57.673 56.400 0.061 0.000 0.871 476 E CB -0.229 29.498 29.700 0.044 0.000 0.790 476 E HN 0.719 nan 8.360 nan 0.000 0.545 477 E N 0.238 120.466 120.200 0.046 0.000 2.685 477 E HA 0.355 4.705 4.350 -0.000 0.000 0.208 477 E C 0.518 177.139 176.600 0.035 0.000 0.996 477 E CA 0.066 56.484 56.400 0.030 0.000 1.054 477 E CB 0.794 30.505 29.700 0.019 0.000 1.075 477 E HN 0.291 nan 8.360 nan 0.000 0.460 478 G N 2.527 111.355 108.800 0.046 0.000 2.475 478 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.223 478 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.223 478 G C -0.621 174.321 174.900 0.071 0.000 1.201 478 G CA -0.480 44.649 45.100 0.048 0.000 0.962 478 G HN 0.382 nan 8.290 nan 0.000 0.586 479 R N -0.676 119.861 120.500 0.062 0.000 1.592 479 R HA -0.103 4.237 4.340 -0.000 0.000 0.402 479 R C -2.638 173.721 176.300 0.098 0.000 1.261 479 R CA 0.678 56.821 56.100 0.072 0.000 0.987 479 R CB -1.331 29.009 30.300 0.065 0.000 3.043 479 R HN 0.767 nan 8.270 nan 0.000 0.493 480 P HA 0.055 nan 4.420 nan 0.000 0.269 480 P C -0.033 177.308 177.300 0.068 0.000 1.209 480 P CA -0.278 62.846 63.100 0.040 0.000 0.776 480 P CB 1.169 32.881 31.700 0.021 0.000 0.876 481 V N 2.118 122.046 119.914 0.025 0.000 2.509 481 V HA 0.496 4.616 4.120 -0.000 0.000 0.284 481 V C 0.051 176.151 176.094 0.011 0.000 1.047 481 V CA -0.095 62.228 62.300 0.038 0.000 0.952 481 V CB 1.146 32.902 31.823 -0.111 0.000 0.988 481 V HN 0.828 nan 8.190 nan 0.000 0.469 482 S N 5.576 121.297 115.700 0.034 0.000 2.664 482 S HA 0.523 4.993 4.470 -0.000 0.000 0.304 482 S C 0.958 175.562 174.600 0.007 0.000 1.099 482 S CA -0.672 57.536 58.200 0.013 0.000 1.003 482 S CB 1.476 64.688 63.200 0.020 0.000 1.092 482 S HN 0.730 nan 8.310 nan 0.000 0.525 483 I N 1.229 121.798 120.570 -0.001 0.000 2.315 483 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 483 I C 2.905 179.027 176.117 0.008 0.000 1.125 483 I CA 1.780 63.080 61.300 -0.001 0.000 1.392 483 I CB -1.177 36.823 38.000 -0.001 0.000 1.065 483 I HN 0.962 nan 8.210 nan 0.000 0.424 484 T N -1.910 112.652 114.554 0.013 0.000 2.788 484 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 484 T C 1.503 176.220 174.700 0.027 0.000 1.044 484 T CA 1.459 63.569 62.100 0.018 0.000 1.139 484 T CB -0.448 68.430 68.868 0.016 0.000 0.867 484 T HN 0.234 nan 8.240 nan 0.000 0.454 485 D N 1.435 121.859 120.400 0.041 0.000 2.221 485 D HA 0.038 4.678 4.640 -0.000 0.000 0.204 485 D C 0.800 177.134 176.300 0.057 0.000 0.982 485 D CA 0.306 54.348 54.000 0.071 0.000 0.857 485 D CB -0.607 40.273 40.800 0.132 0.000 0.934 485 D HN 0.452 nan 8.370 nan 0.000 0.475 486 L N 1.900 123.139 121.223 0.027 0.000 2.628 486 L HA -0.066 4.274 4.340 -0.000 0.000 0.274 486 L C 1.428 178.317 176.870 0.031 0.000 1.209 486 L CA 0.138 54.987 54.840 0.016 0.000 0.930 486 L CB 0.273 42.334 42.059 0.003 0.000 1.183 486 L HN -0.052 nan 8.230 nan 0.000 0.492 487 R N 2.277 122.802 120.500 0.041 0.000 2.905 487 R HA 0.153 4.493 4.340 -0.000 0.000 0.273 487 R C 0.381 176.707 176.300 0.043 0.000 1.033 487 R CA 0.842 56.973 56.100 0.052 0.000 1.182 487 R CB 0.308 30.655 30.300 0.078 0.000 1.097 487 R HN 0.890 nan 8.270 nan 0.000 0.504 488 G N 0.848 109.674 108.800 0.042 0.000 3.138 488 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.685 488 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.685 488 G C -0.431 174.486 174.900 0.029 0.000 0.995 488 G CA -0.050 45.073 45.100 0.037 0.000 0.849 488 G HN 0.520 nan 8.290 nan 0.000 0.537 489 S N 1.705 117.420 115.700 0.024 0.000 2.808 489 S HA 0.331 4.801 4.470 -0.000 0.000 0.342 489 S C 1.820 176.432 174.600 0.019 0.000 1.154 489 S CA 0.785 58.996 58.200 0.020 0.000 1.476 489 S CB 0.258 63.468 63.200 0.017 0.000 1.290 489 S HN 2.232 nan 8.310 nan 0.000 0.582 490 G N 2.775 111.586 108.800 0.018 0.000 2.113 490 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.259 490 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.259 490 G C 0.879 175.789 174.900 0.017 0.000 0.734 490 G CA 0.399 45.509 45.100 0.016 0.000 0.919 490 G HN 0.886 nan 8.290 nan 0.000 0.431 491 A N -0.294 122.538 122.820 0.020 0.000 2.063 491 A HA 0.357 4.677 4.320 -0.000 0.000 0.211 491 A C 2.195 179.793 177.584 0.023 0.000 1.177 491 A CA 1.305 53.354 52.037 0.020 0.000 0.759 491 A CB 0.029 19.043 19.000 0.022 0.000 0.857 491 A HN 0.759 nan 8.150 nan 0.000 0.468 492 L N -0.136 121.102 121.223 0.025 0.000 2.209 492 L HA 0.122 4.462 4.340 -0.000 0.000 0.207 492 L C 2.011 178.894 176.870 0.022 0.000 1.094 492 L CA 1.627 56.483 54.840 0.027 0.000 0.790 492 L CB -1.231 40.845 42.059 0.030 0.000 0.932 492 L HN 0.457 nan 8.230 nan 0.000 0.447 493 R N -0.023 120.487 120.500 0.017 0.000 2.377 493 R HA -0.057 4.283 4.340 -0.000 0.000 0.207 493 R C 1.374 177.684 176.300 0.016 0.000 1.075 493 R CA 1.032 57.139 56.100 0.013 0.000 1.035 493 R CB -0.396 29.909 30.300 0.009 0.000 0.857 493 R HN 0.608 nan 8.270 nan 0.000 0.475 494 Q N -0.191 119.620 119.800 0.019 0.000 2.627 494 Q HA 0.128 4.468 4.340 -0.000 0.000 0.201 494 Q C 1.728 177.743 176.000 0.025 0.000 0.912 494 Q CA -0.311 55.503 55.803 0.019 0.000 0.877 494 Q CB 0.042 28.790 28.738 0.016 0.000 1.125 494 Q HN 0.124 nan 8.270 nan 0.000 0.637 495 L N 1.867 123.106 121.223 0.027 0.000 2.127 495 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 495 L C 1.330 178.222 176.870 0.037 0.000 1.089 495 L CA 1.233 56.092 54.840 0.032 0.000 0.757 495 L CB -1.333 40.746 42.059 0.034 0.000 0.899 495 L HN 0.184 nan 8.230 nan 0.000 0.434 496 S N -0.864 114.859 115.700 0.038 0.000 2.531 496 S HA 0.084 4.554 4.470 -0.000 0.000 0.279 496 S C 0.707 175.338 174.600 0.051 0.000 1.305 496 S CA -0.525 57.702 58.200 0.045 0.000 1.058 496 S CB 1.038 64.263 63.200 0.041 0.000 0.899 496 S HN 0.217 nan 8.310 nan 0.000 0.493 497 D N 1.987 122.425 120.400 0.063 0.000 2.120 497 D HA 0.085 4.725 4.640 -0.000 0.000 0.202 497 D C 0.299 176.651 176.300 0.086 0.000 0.972 497 D CA 1.106 55.154 54.000 0.080 0.000 0.837 497 D CB 0.053 40.911 40.800 0.096 0.000 0.989 497 D HN 0.589 nan 8.370 nan 0.000 0.469 498 T N 0.099 114.705 114.554 0.086 0.000 2.863 498 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 498 T C -0.473 174.250 174.700 0.038 0.000 1.009 498 T CA -0.586 61.559 62.100 0.074 0.000 0.989 498 T CB 1.797 70.733 68.868 0.113 0.000 1.004 498 T HN -0.099 nan 8.240 nan 0.000 0.455 499 I N 4.132 124.700 120.570 -0.004 0.000 2.468 499 I HA 0.388 4.558 4.170 -0.000 0.000 0.284 499 I C -0.618 175.436 176.117 -0.104 0.000 1.038 499 I CA -0.857 60.417 61.300 -0.043 0.000 1.083 499 I CB 1.398 39.378 38.000 -0.034 0.000 1.223 499 I HN 0.381 nan 8.210 nan 0.000 0.443 500 I N 4.572 125.043 120.570 -0.165 0.000 2.488 500 I HA 0.699 4.869 4.170 -0.000 0.000 0.299 500 I C 0.315 176.263 176.117 -0.282 0.000 0.984 500 I CA -0.535 60.599 61.300 -0.275 0.000 1.250 500 I CB 1.716 39.449 38.000 -0.447 0.000 1.389 500 I HN 0.552 nan 8.210 nan 0.000 0.488 501 A N 6.531 129.178 122.820 -0.289 0.000 2.374 501 A HA 0.777 5.097 4.320 -0.000 0.000 0.305 501 A C -1.077 176.330 177.584 -0.295 0.000 1.053 501 A CA -0.481 51.398 52.037 -0.264 0.000 0.726 501 A CB 1.295 20.180 19.000 -0.193 0.000 1.229 501 A HN 0.590 nan 8.150 nan 0.000 0.431 502 L N 2.104 123.148 121.223 -0.298 0.000 2.296 502 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 502 L C -0.006 176.745 176.870 -0.199 0.000 1.023 502 L CA 0.265 54.947 54.840 -0.264 0.000 0.812 502 L CB 1.583 43.479 42.059 -0.272 0.000 1.223 502 L HN 0.775 nan 8.230 nan 0.000 0.421 503 E N 4.024 124.131 120.200 -0.156 0.000 2.293 503 E HA 0.799 5.149 4.350 -0.000 0.000 0.270 503 E C -1.086 175.475 176.600 -0.065 0.000 0.879 503 E CA -1.041 55.297 56.400 -0.104 0.000 0.756 503 E CB 2.740 32.391 29.700 -0.081 0.000 1.208 503 E HN 0.510 nan 8.360 nan 0.000 0.428 504 R N 1.054 121.532 120.500 -0.037 0.000 2.712 504 R HA 0.379 4.719 4.340 -0.000 0.000 0.272 504 R C -1.498 174.801 176.300 -0.001 0.000 1.032 504 R CA -0.947 55.142 56.100 -0.018 0.000 0.874 504 R CB 1.132 31.416 30.300 -0.026 0.000 1.256 504 R HN 0.491 nan 8.270 nan 0.000 0.468 505 N N 1.388 120.090 118.700 0.003 0.000 2.706 505 N HA 0.034 4.774 4.740 -0.000 0.000 0.240 505 N C 0.123 175.636 175.510 0.005 0.000 1.039 505 N CA -0.426 52.630 53.050 0.011 0.000 0.888 505 N CB 1.210 39.708 38.487 0.018 0.000 1.128 505 N HN 0.741 nan 8.380 nan 0.000 0.512 506 Q N 0.992 120.794 119.800 0.003 0.000 2.437 506 Q HA -0.133 4.207 4.340 -0.000 0.000 0.210 506 Q C 0.540 176.543 176.000 0.006 0.000 0.972 506 Q CA 0.944 56.748 55.803 0.001 0.000 0.903 506 Q CB 0.038 28.773 28.738 -0.004 0.000 0.967 506 Q HN 0.456 nan 8.270 nan 0.000 0.486 507 Q N 0.712 120.518 119.800 0.009 0.000 2.201 507 Q HA 0.276 4.616 4.340 -0.000 0.000 0.217 507 Q C -0.079 175.927 176.000 0.011 0.000 0.860 507 Q CA 0.107 55.916 55.803 0.010 0.000 0.984 507 Q CB 0.942 29.687 28.738 0.011 0.000 1.095 507 Q HN 0.464 nan 8.270 nan 0.000 0.477 508 G N -1.288 107.518 108.800 0.010 0.000 2.971 508 G HA2 0.153 4.113 3.960 -0.000 0.000 0.235 508 G HA3 0.153 4.113 3.960 -0.000 0.000 0.235 508 G C 0.053 174.958 174.900 0.008 0.000 1.351 508 G CA -0.363 44.743 45.100 0.011 0.000 1.039 508 G HN 0.080 nan 8.290 nan 0.000 0.563 509 D N -0.250 120.154 120.400 0.008 0.000 2.162 509 D HA -0.015 4.625 4.640 -0.000 0.000 0.203 509 D C 1.035 177.334 176.300 -0.002 0.000 0.967 509 D CA 1.070 55.074 54.000 0.007 0.000 0.840 509 D CB 0.191 40.999 40.800 0.013 0.000 0.972 509 D HN 0.158 nan 8.370 nan 0.000 0.482 510 M N 0.886 120.474 119.600 -0.019 0.000 2.808 510 M HA 0.214 4.694 4.480 -0.000 0.000 0.225 510 M C -2.100 174.183 176.300 -0.028 0.000 1.103 510 M CA -1.587 53.690 55.300 -0.039 0.000 0.982 510 M CB 2.039 34.575 32.600 -0.106 0.000 1.314 510 M HN -0.267 nan 8.290 nan 0.000 0.505 511 P HA -0.122 nan 4.420 nan 0.000 0.218 511 P C 0.487 177.794 177.300 0.011 0.000 1.149 511 P CA 1.438 64.539 63.100 0.002 0.000 0.817 511 P CB -0.041 31.665 31.700 0.010 0.000 0.785 512 N N -0.951 117.770 118.700 0.035 0.000 2.463 512 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 512 N C 0.370 175.922 175.510 0.070 0.000 1.078 512 N CA 0.131 53.232 53.050 0.085 0.000 0.902 512 N CB -1.005 37.563 38.487 0.135 0.000 0.970 512 N HN 0.101 nan 8.380 nan 0.000 0.451 513 L N 1.400 122.630 121.223 0.010 0.000 2.369 513 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 513 L C -0.430 176.446 176.870 0.009 0.000 1.108 513 L CA -0.528 54.302 54.840 -0.016 0.000 0.852 513 L CB 0.725 42.695 42.059 -0.148 0.000 1.169 513 L HN 0.003 nan 8.230 nan 0.000 0.452 514 V N 7.315 127.255 119.914 0.044 0.000 2.555 514 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 514 V C -0.827 175.241 176.094 -0.043 0.000 1.038 514 V CA -0.838 61.464 62.300 0.004 0.000 0.887 514 V CB 1.862 33.684 31.823 -0.002 0.000 0.991 514 V HN 0.788 nan 8.190 nan 0.000 0.434 515 L N 7.447 128.590 121.223 -0.133 0.000 2.264 515 L HA 0.639 4.979 4.340 -0.000 0.000 0.289 515 L C -0.769 175.926 176.870 -0.292 0.000 1.044 515 L CA -0.419 54.207 54.840 -0.358 0.000 0.807 515 L CB 1.532 43.403 42.059 -0.313 0.000 1.192 515 L HN 0.596 nan 8.230 nan 0.000 0.425 516 V N 5.735 125.459 119.914 -0.318 0.000 2.465 516 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 516 V C 0.114 176.058 176.094 -0.250 0.000 1.045 516 V CA -0.531 61.605 62.300 -0.273 0.000 0.938 516 V CB 1.283 32.966 31.823 -0.233 0.000 0.986 516 V HN 0.776 nan 8.190 nan 0.000 0.467 517 R N 3.895 124.259 120.500 -0.227 0.000 2.476 517 R HA 0.540 4.880 4.340 -0.000 0.000 0.305 517 R C -1.517 174.689 176.300 -0.156 0.000 0.965 517 R CA -0.844 55.154 56.100 -0.169 0.000 0.867 517 R CB 1.339 31.555 30.300 -0.140 0.000 1.176 517 R HN 0.611 nan 8.270 nan 0.000 0.447 518 I N 5.873 126.371 120.570 -0.121 0.000 2.347 518 I HA 0.024 4.194 4.170 -0.000 0.000 0.294 518 I C 0.791 176.868 176.117 -0.067 0.000 1.090 518 I CA 0.058 61.298 61.300 -0.099 0.000 1.314 518 I CB 1.187 39.147 38.000 -0.066 0.000 1.423 518 I HN 0.676 nan 8.210 nan 0.000 0.503 519 L N 5.736 126.918 121.223 -0.069 0.000 2.418 519 L HA 0.212 4.552 4.340 -0.000 0.000 0.218 519 L C 0.743 177.600 176.870 -0.021 0.000 1.125 519 L CA 0.786 55.599 54.840 -0.045 0.000 0.835 519 L CB -0.661 41.367 42.059 -0.051 0.000 0.953 519 L HN 0.570 nan 8.230 nan 0.000 0.454 520 K N -1.438 118.952 120.400 -0.016 0.000 2.583 520 K HA 0.299 4.619 4.320 -0.000 0.000 0.260 520 K C -1.915 174.703 176.600 0.030 0.000 0.931 520 K CA -0.506 55.787 56.287 0.011 0.000 0.849 520 K CB 1.340 33.849 32.500 0.015 0.000 1.347 520 K HN -0.207 nan 8.250 nan 0.000 0.425 521 C N 6.018 125.352 119.300 0.057 0.000 3.384 521 C HA 0.332 4.792 4.460 -0.000 0.000 0.294 521 C C 1.393 176.462 174.990 0.131 0.000 1.062 521 C CA -0.613 58.462 59.018 0.095 0.000 1.325 521 C CB -0.002 27.792 27.740 0.090 0.000 1.793 521 C HN 1.156 nan 8.230 nan 0.000 0.563 522 R N 1.315 121.895 120.500 0.133 0.000 2.134 522 R HA -0.201 4.139 4.340 -0.000 0.000 0.248 522 R C 1.606 178.017 176.300 0.185 0.000 1.143 522 R CA 2.403 58.590 56.100 0.146 0.000 0.957 522 R CB -0.347 30.036 30.300 0.139 0.000 0.867 522 R HN 0.733 nan 8.270 nan 0.000 0.441 523 F N 0.767 120.746 119.950 0.048 0.000 2.031 523 F HA -0.201 4.326 4.527 -0.000 0.000 0.295 523 F C 2.656 178.467 175.800 0.018 0.000 1.133 523 F CA 2.337 60.342 58.000 0.008 0.000 1.188 523 F CB -0.777 38.220 39.000 -0.005 0.000 0.974 523 F HN 0.181 nan 8.300 nan 0.000 0.473 524 T N -2.615 112.185 114.554 0.409 0.000 3.067 524 T HA 0.236 4.586 4.350 -0.000 0.000 0.257 524 T C 1.858 176.648 174.700 0.151 0.000 1.105 524 T CA 0.711 62.968 62.100 0.261 0.000 1.104 524 T CB -0.475 68.494 68.868 0.169 0.000 0.925 524 T HN 0.664 nan 8.240 nan 0.000 0.498 525 G N 1.615 110.494 108.800 0.132 0.000 2.216 525 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.269 525 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.269 525 G C -0.040 174.899 174.900 0.065 0.000 0.981 525 G CA 0.530 45.682 45.100 0.087 0.000 0.658 525 G HN 0.747 nan 8.290 nan 0.000 0.539 526 D N 1.306 121.748 120.400 0.069 0.000 2.336 526 D HA 0.510 5.150 4.640 -0.000 0.000 0.249 526 D C 1.190 177.510 176.300 0.034 0.000 1.213 526 D CA 0.764 54.793 54.000 0.049 0.000 0.870 526 D CB 0.448 41.279 40.800 0.053 0.000 1.076 526 D HN 0.463 nan 8.370 nan 0.000 0.483 527 T N 0.378 114.944 114.554 0.021 0.000 2.735 527 T HA 0.842 5.192 4.350 -0.000 0.000 0.262 527 T C 0.778 175.475 174.700 -0.005 0.000 0.955 527 T CA 0.017 62.120 62.100 0.004 0.000 1.022 527 T CB 1.062 69.932 68.868 0.003 0.000 1.455 527 T HN 0.662 nan 8.240 nan 0.000 0.583 528 G N 0.225 109.015 108.800 -0.018 0.000 2.512 528 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.210 528 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.210 528 G C -0.642 174.231 174.900 -0.044 0.000 1.295 528 G CA -0.451 44.636 45.100 -0.022 0.000 0.934 528 G HN 1.034 nan 8.290 nan 0.000 0.554 529 I N 2.306 122.851 120.570 -0.042 0.000 2.379 529 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 529 I C 1.750 177.825 176.117 -0.069 0.000 1.063 529 I CA 0.287 61.539 61.300 -0.080 0.000 1.351 529 I CB 1.159 39.116 38.000 -0.072 0.000 1.410 529 I HN 0.871 nan 8.210 nan 0.000 0.505 530 A N 5.497 128.256 122.820 -0.102 0.000 1.854 530 A HA 0.382 4.702 4.320 -0.000 0.000 0.214 530 A C 1.126 178.686 177.584 -0.040 0.000 1.192 530 A CA 1.359 53.357 52.037 -0.066 0.000 0.611 530 A CB -0.318 18.629 19.000 -0.088 0.000 0.832 530 A HN 0.883 nan 8.150 nan 0.000 0.442 531 G N -3.638 105.096 108.800 -0.110 0.000 2.317 531 G HA2 0.437 4.397 3.960 -0.000 0.000 0.293 531 G HA3 0.437 4.397 3.960 -0.000 0.000 0.293 531 G C -1.559 173.231 174.900 -0.183 0.000 1.287 531 G CA -0.639 44.445 45.100 -0.027 0.000 0.850 531 G HN 0.201 nan 8.290 nan 0.000 0.515 532 Y N -0.331 120.016 120.300 0.080 0.000 2.528 532 Y HA 0.858 5.408 4.550 -0.000 0.000 0.335 532 Y C 0.856 176.794 175.900 0.064 0.000 1.093 532 Y CA -0.710 57.433 58.100 0.071 0.000 1.134 532 Y CB 2.155 40.683 38.460 0.112 0.000 1.253 532 Y HN 0.531 nan 8.280 nan 0.000 0.478 533 M N 0.972 120.686 119.600 0.190 0.000 2.575 533 M HA 0.492 4.972 4.480 -0.000 0.000 0.284 533 M C -1.535 174.844 176.300 0.131 0.000 1.253 533 M CA -0.825 54.565 55.300 0.150 0.000 0.861 533 M CB 3.164 35.851 32.600 0.144 0.000 1.733 533 M HN 0.532 nan 8.290 nan 0.000 0.462 534 E N 0.777 121.048 120.200 0.118 0.000 2.222 534 E HA 0.363 4.713 4.350 -0.000 0.000 0.267 534 E C -1.986 174.698 176.600 0.140 0.000 0.884 534 E CA -0.747 55.718 56.400 0.108 0.000 0.764 534 E CB 3.070 32.809 29.700 0.065 0.000 1.169 534 E HN 0.522 nan 8.360 nan 0.000 0.413 535 Y N 2.421 122.749 120.300 0.047 0.000 2.316 535 Y HA 0.107 4.657 4.550 -0.000 0.000 0.331 535 Y C -0.042 175.893 175.900 0.057 0.000 1.083 535 Y CA -0.187 57.946 58.100 0.056 0.000 1.206 535 Y CB 0.607 39.090 38.460 0.037 0.000 1.195 535 Y HN 0.490 nan 8.280 nan 0.000 0.497 536 N N 5.782 124.184 118.700 -0.497 0.000 2.482 536 N HA 0.072 4.812 4.740 -0.000 0.000 0.242 536 N C 0.637 175.917 175.510 -0.383 0.000 1.100 536 N CA -0.214 52.653 53.050 -0.305 0.000 0.946 536 N CB 0.398 38.776 38.487 -0.183 0.000 1.227 536 N HN 0.737 nan 8.380 nan 0.000 0.508 537 K N 1.087 121.426 120.400 -0.102 0.000 2.286 537 K HA -0.181 4.139 4.320 -0.000 0.000 0.203 537 K C 0.960 177.568 176.600 0.013 0.000 1.045 537 K CA 1.018 57.336 56.287 0.051 0.000 0.935 537 K CB 0.228 32.789 32.500 0.102 0.000 0.737 537 K HN 0.606 nan 8.250 nan 0.000 0.460 538 E N -0.507 119.674 120.200 -0.032 0.000 2.038 538 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 538 E C 2.167 178.763 176.600 -0.006 0.000 0.967 538 E CA 1.699 58.094 56.400 -0.008 0.000 0.816 538 E CB -0.350 29.343 29.700 -0.012 0.000 0.784 538 E HN 0.374 nan 8.360 nan 0.000 0.456 539 T N -2.535 112.006 114.554 -0.023 0.000 3.043 539 T HA 0.142 4.492 4.350 -0.000 0.000 0.263 539 T C 1.452 176.200 174.700 0.080 0.000 1.094 539 T CA 1.084 63.220 62.100 0.061 0.000 1.127 539 T CB 0.059 68.978 68.868 0.084 0.000 0.905 539 T HN 0.308 nan 8.240 nan 0.000 0.490 540 G N 0.384 109.087 108.800 -0.161 0.000 2.147 540 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 540 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 540 G C -0.259 174.428 174.900 -0.355 0.000 1.005 540 G CA -0.056 44.836 45.100 -0.348 0.000 0.713 540 G HN 0.580 nan 8.290 nan 0.000 0.515 541 W N -1.171 119.883 121.300 -0.411 0.000 2.516 541 W HA 0.726 5.386 4.660 -0.000 0.000 0.343 541 W C 0.080 176.471 176.519 -0.213 0.000 1.094 541 W CA -1.194 56.016 57.345 -0.225 0.000 1.250 541 W CB 0.970 30.333 29.460 -0.161 0.000 1.308 541 W HN -0.006 nan 8.180 nan 0.000 0.588 542 L N 3.309 124.646 121.223 0.190 0.000 2.302 542 L HA 0.245 4.585 4.340 -0.000 0.000 0.285 542 L C -0.169 176.820 176.870 0.198 0.000 1.090 542 L CA -0.726 54.233 54.840 0.198 0.000 0.866 542 L CB -0.592 41.591 42.059 0.206 0.000 1.244 542 L HN 0.377 nan 8.230 nan 0.000 0.435 543 E N 5.877 126.162 120.200 0.141 0.000 2.283 543 E HA 0.304 4.654 4.350 -0.000 0.000 0.278 543 E C -2.167 174.494 176.600 0.101 0.000 1.027 543 E CA -1.815 54.646 56.400 0.101 0.000 0.843 543 E CB 0.642 30.366 29.700 0.041 0.000 1.062 543 E HN 0.367 nan 8.360 nan 0.000 0.401 544 P HA -0.070 nan 4.420 nan 0.000 0.268 544 P C -0.622 176.737 177.300 0.098 0.000 1.204 544 P CA 0.114 63.276 63.100 0.104 0.000 0.768 544 P CB 1.248 33.002 31.700 0.091 0.000 0.842 545 S N 2.032 117.812 115.700 0.132 0.000 2.718 545 S HA 0.562 5.032 4.470 -0.000 0.000 0.300 545 S C -0.366 174.318 174.600 0.141 0.000 1.117 545 S CA -0.576 57.700 58.200 0.127 0.000 1.002 545 S CB 0.606 63.889 63.200 0.138 0.000 1.092 545 S HN 0.455 nan 8.310 nan 0.000 0.542 546 S N 2.340 118.107 115.700 0.112 0.000 2.498 546 S HA 0.698 5.168 4.470 -0.000 0.000 0.324 546 S C -1.019 173.650 174.600 0.114 0.000 1.071 546 S CA -0.552 57.703 58.200 0.092 0.000 1.113 546 S CB 0.522 63.754 63.200 0.053 0.000 0.976 546 S HN 0.742 nan 8.310 nan 0.000 0.462 547 Y N 1.469 121.684 120.300 -0.142 0.000 2.741 547 Y HA 0.619 5.169 4.550 0.000 0.000 0.339 547 Y C -1.666 173.975 175.900 -0.432 0.000 1.226 547 Y CA -0.295 57.599 58.100 -0.343 0.000 1.072 547 Y CB 1.474 39.595 38.460 -0.565 0.000 1.331 547 Y HN 1.060 nan 8.280 nan 0.000 0.453 548 S N 1.278 116.155 115.700 -1.372 0.000 2.583 548 S HA 0.708 5.178 4.470 -0.000 0.000 0.294 548 S C -0.963 173.085 174.600 -0.921 0.000 1.121 548 S CA -0.385 57.320 58.200 -0.825 0.000 0.910 548 S CB 0.881 63.862 63.200 -0.365 0.000 1.102 548 S HN 1.301 nan 8.310 nan 0.000 0.451 549 G N 0.000 108.529 108.800 -0.451 0.000 5.446 549 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 549 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 549 G CA 0.000 44.970 45.100 -0.216 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925