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_F DATA FIRST_RESID 262 DATA SEQUENCE PDGVVSALSL RERIREHLSS EESVGLLFSG CTGINDKTLG ARGGEVIMVT DATA SEQUENCE SGSGMGKSTF VRQQALQWGT AMGKKVGLAM LEESVEETAE DLIGLHNRVR DATA SEQUENCE LRQSDSLKRE IIENGKFDQW FDELFGNDTF HLYDSFAEAE TDRLLAKLAY DATA SEQUENCE MRSGLGCDVI ILDHISIVVS ASGESDERKM IDNLMTKLKG FAKSTGVVLV DATA SEQUENCE VICHLKNPDK GKAHEEGRPV SITDLRGSGA LRQLSDTIIA LERNQQGDMP DATA SEQUENCE NLVLVRILKC RFTGDTGIAG YMEYNKETGW LEPSSYSG 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 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P C 0.000 177.299 177.300 -0.002 0.000 1.155 262 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 262 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 263 D N 0.989 121.387 120.400 -0.002 0.000 2.303 263 D HA 0.588 5.228 4.640 0.000 0.000 0.236 263 D C 0.909 177.206 176.300 -0.004 0.000 1.068 263 D CA -0.237 53.761 54.000 -0.003 0.000 0.830 263 D CB 1.737 42.535 40.800 -0.003 0.000 1.109 263 D HN 0.427 nan 8.370 nan 0.000 0.496 264 G N 0.607 109.404 108.800 -0.005 0.000 4.750 264 G HA2 0.178 4.138 3.960 0.000 0.000 0.266 264 G HA3 0.178 4.138 3.960 0.000 0.000 0.266 264 G C -0.464 174.432 174.900 -0.007 0.000 1.000 264 G CA -0.188 44.909 45.100 -0.006 0.000 0.776 264 G HN 0.354 nan 8.290 nan 0.000 0.357 265 V N 2.170 122.080 119.914 -0.006 0.000 2.334 265 V HA 0.399 4.519 4.120 0.000 0.000 0.267 265 V C 0.118 176.207 176.094 -0.007 0.000 1.040 265 V CA -0.523 61.773 62.300 -0.007 0.000 0.866 265 V CB 1.159 32.978 31.823 -0.006 0.000 1.019 265 V HN 0.056 nan 8.190 nan 0.000 0.468 266 V N 4.501 124.409 119.914 -0.009 0.000 2.612 266 V HA 0.527 4.647 4.120 0.000 0.000 0.301 266 V C 0.500 176.589 176.094 -0.009 0.000 1.046 266 V CA -0.446 61.849 62.300 -0.009 0.000 0.946 266 V CB 2.167 33.984 31.823 -0.011 0.000 1.003 266 V HN 0.934 nan 8.190 nan 0.000 0.459 267 S N 2.754 118.450 115.700 -0.007 0.000 2.578 267 S HA 0.605 5.075 4.470 0.000 0.000 0.283 267 S C 1.145 175.741 174.600 -0.006 0.000 1.195 267 S CA -0.013 58.183 58.200 -0.006 0.000 1.050 267 S CB 1.686 64.883 63.200 -0.005 0.000 1.012 267 S HN 1.117 nan 8.310 nan 0.000 0.511 268 A N 2.622 125.438 122.820 -0.006 0.000 1.884 268 A HA -0.098 4.222 4.320 0.000 0.000 0.219 268 A C 2.075 179.657 177.584 -0.003 0.000 1.197 268 A CA 1.788 53.822 52.037 -0.006 0.000 0.637 268 A CB -1.324 17.673 19.000 -0.005 0.000 0.827 268 A HN 0.918 nan 8.150 nan 0.000 0.450 269 L N 0.471 121.693 121.223 -0.002 0.000 2.197 269 L HA -0.222 4.118 4.340 0.000 0.000 0.215 269 L C 2.532 179.402 176.870 -0.001 0.000 1.095 269 L CA 1.614 56.453 54.840 -0.001 0.000 0.764 269 L CB -0.358 41.701 42.059 -0.001 0.000 0.897 269 L HN 0.653 nan 8.230 nan 0.000 0.436 270 S N -1.571 114.127 115.700 -0.002 0.000 2.593 270 S HA 0.124 4.594 4.470 0.000 0.000 0.217 270 S C 1.316 175.915 174.600 -0.002 0.000 0.966 270 S CA -0.097 58.102 58.200 -0.002 0.000 0.914 270 S CB -0.037 63.161 63.200 -0.003 0.000 0.776 270 S HN 0.400 nan 8.310 nan 0.000 0.523 271 L N 0.256 121.478 121.223 -0.002 0.000 2.693 271 L HA 0.377 4.717 4.340 0.000 0.000 0.235 271 L C 2.440 179.313 176.870 0.006 0.000 1.127 271 L CA -0.301 54.538 54.840 -0.001 0.000 0.914 271 L CB -0.210 41.845 42.059 -0.007 0.000 1.193 271 L HN 0.231 nan 8.230 nan 0.000 0.502 272 R N 1.035 121.539 120.500 0.006 0.000 2.168 272 R HA -0.250 4.090 4.340 0.000 0.000 0.242 272 R C 1.979 178.288 176.300 0.014 0.000 1.123 272 R CA 2.212 58.317 56.100 0.010 0.000 0.928 272 R CB 0.023 30.327 30.300 0.007 0.000 0.873 272 R HN 0.296 nan 8.270 nan 0.000 0.434 273 E N -0.105 120.102 120.200 0.012 0.000 2.072 273 E HA -0.154 4.196 4.350 0.000 0.000 0.191 273 E C 2.112 178.725 176.600 0.021 0.000 0.985 273 E CA 0.847 57.255 56.400 0.014 0.000 0.801 273 E CB -0.252 29.453 29.700 0.010 0.000 0.750 273 E HN 0.337 nan 8.360 nan 0.000 0.452 274 R N 0.323 120.833 120.500 0.018 0.000 2.105 274 R HA -0.074 4.266 4.340 0.000 0.000 0.239 274 R C 2.480 178.807 176.300 0.045 0.000 1.135 274 R CA 0.917 57.029 56.100 0.021 0.000 0.967 274 R CB -0.346 29.956 30.300 0.003 0.000 0.861 274 R HN 0.235 nan 8.270 nan 0.000 0.442 275 I N -0.176 120.421 120.570 0.045 0.000 2.233 275 I HA -0.259 3.911 4.170 0.000 0.000 0.243 275 I C 2.783 178.959 176.117 0.097 0.000 1.093 275 I CA 0.935 62.283 61.300 0.081 0.000 1.380 275 I CB -0.378 37.654 38.000 0.053 0.000 1.067 275 I HN 0.148 nan 8.210 nan 0.000 0.413 276 R N 1.180 121.713 120.500 0.054 0.000 2.115 276 R HA -0.262 4.078 4.340 0.000 0.000 0.239 276 R C 2.353 178.676 176.300 0.039 0.000 1.133 276 R CA 1.983 58.104 56.100 0.036 0.000 0.935 276 R CB -0.324 29.989 30.300 0.021 0.000 0.853 276 R HN 0.220 nan 8.270 nan 0.000 0.433 277 E N -0.126 120.102 120.200 0.046 0.000 2.114 277 E HA -0.269 4.081 4.350 0.000 0.000 0.199 277 E C 1.832 178.473 176.600 0.069 0.000 1.008 277 E CA 1.951 58.378 56.400 0.045 0.000 0.810 277 E CB -0.380 29.346 29.700 0.044 0.000 0.739 277 E HN 0.523 nan 8.360 nan 0.000 0.456 278 H N 0.181 119.250 119.070 -0.001 0.000 2.326 278 H HA -0.009 4.547 4.556 0.000 0.000 0.301 278 H C 2.328 177.658 175.328 0.003 0.000 1.081 278 H CA 1.752 57.801 56.048 0.001 0.000 1.334 278 H CB -0.479 29.284 29.762 0.002 0.000 1.385 278 H HN 0.071 nan 8.280 nan 0.000 0.504 279 L N 0.323 121.487 121.223 -0.098 0.000 2.081 279 L HA -0.127 4.213 4.340 0.000 0.000 0.212 279 L C 0.775 177.566 176.870 -0.132 0.000 1.080 279 L CA 1.220 55.966 54.840 -0.157 0.000 0.754 279 L CB -0.439 41.595 42.059 -0.043 0.000 0.893 279 L HN 0.303 nan 8.230 nan 0.000 0.433 280 S N -0.877 114.777 115.700 -0.075 0.000 2.400 280 S HA 0.346 4.816 4.470 0.000 0.000 0.295 280 S C 0.483 175.047 174.600 -0.059 0.000 1.113 280 S CA -0.350 57.817 58.200 -0.055 0.000 1.064 280 S CB 1.402 64.585 63.200 -0.028 0.000 0.990 280 S HN 0.250 nan 8.310 nan 0.000 0.502 281 S N 0.208 115.868 115.700 -0.066 0.000 3.777 281 S HA -0.138 4.332 4.470 0.000 0.000 0.296 281 S C -0.293 174.261 174.600 -0.078 0.000 1.173 281 S CA 0.781 58.946 58.200 -0.059 0.000 0.824 281 S CB -1.293 61.883 63.200 -0.039 0.000 0.932 281 S HN 1.000 nan 8.310 nan 0.000 0.571 282 E N 1.802 121.928 120.200 -0.123 0.000 2.101 282 E HA 0.512 4.862 4.350 0.000 0.000 0.260 282 E C -0.454 176.091 176.600 -0.091 0.000 0.897 282 E CA -0.369 55.934 56.400 -0.161 0.000 0.744 282 E CB 0.631 30.072 29.700 -0.432 0.000 1.140 282 E HN 0.412 nan 8.360 nan 0.000 0.419 283 E N 2.397 122.561 120.200 -0.060 0.000 2.259 283 E HA 0.141 4.491 4.350 0.000 0.000 0.281 283 E C 0.095 176.670 176.600 -0.041 0.000 1.037 283 E CA -0.031 56.336 56.400 -0.055 0.000 0.854 283 E CB 1.222 30.872 29.700 -0.082 0.000 1.051 283 E HN 0.586 nan 8.360 nan 0.000 0.409 284 S N 2.793 118.489 115.700 -0.007 0.000 2.514 284 S HA 0.086 4.556 4.470 0.000 0.000 0.223 284 S C 0.157 174.672 174.600 -0.141 0.000 1.046 284 S CA -0.155 58.074 58.200 0.047 0.000 0.914 284 S CB 0.707 64.087 63.200 0.300 0.000 0.807 284 S HN 0.225 nan 8.310 nan 0.000 0.497 285 V N 1.926 121.787 119.914 -0.089 0.000 2.325 285 V HA 0.776 4.896 4.120 0.000 0.000 0.280 285 V C 0.159 176.180 176.094 -0.122 0.000 1.016 285 V CA -0.175 62.067 62.300 -0.096 0.000 0.818 285 V CB 0.625 32.435 31.823 -0.021 0.000 1.019 285 V HN 0.407 nan 8.190 nan 0.000 0.434 286 G N 3.169 111.861 108.800 -0.180 0.000 2.682 286 G HA2 0.642 4.602 3.960 0.000 0.000 0.300 286 G HA3 0.642 4.602 3.960 0.000 0.000 0.300 286 G C -1.162 173.578 174.900 -0.266 0.000 1.391 286 G CA -1.197 43.782 45.100 -0.203 0.000 0.990 286 G HN 0.603 nan 8.290 nan 0.000 0.501 287 L N -0.063 120.992 121.223 -0.280 0.000 3.086 287 L HA -0.182 4.158 4.340 0.000 0.000 0.560 287 L C -0.358 176.370 176.870 -0.235 0.000 1.001 287 L CA 0.231 54.840 54.840 -0.384 0.000 1.293 287 L CB -0.851 40.721 42.059 -0.812 0.000 1.368 287 L HN 0.562 nan 8.230 nan 0.000 0.663 288 L N 4.762 125.979 121.223 -0.011 0.000 2.309 288 L HA 0.581 4.921 4.340 0.000 0.000 0.282 288 L C 0.414 177.370 176.870 0.143 0.000 1.036 288 L CA -0.563 54.307 54.840 0.050 0.000 0.806 288 L CB 0.778 42.894 42.059 0.095 0.000 1.220 288 L HN 0.210 nan 8.230 nan 0.000 0.429 289 F N 0.352 120.453 119.950 0.251 0.000 2.496 289 F HA 0.212 4.739 4.527 0.000 0.000 0.344 289 F C 1.018 176.839 175.800 0.036 0.000 1.155 289 F CA 0.421 58.505 58.000 0.139 0.000 1.302 289 F CB 0.713 39.814 39.000 0.168 0.000 1.159 289 F HN 0.381 nan 8.300 nan 0.000 0.595 290 S N 0.167 115.902 115.700 0.059 0.000 2.473 290 S HA 0.579 5.049 4.470 0.000 0.000 0.307 290 S C 0.483 175.132 174.600 0.082 0.000 1.094 290 S CA 0.047 58.276 58.200 0.048 0.000 1.070 290 S CB 1.278 64.465 63.200 -0.022 0.000 1.019 290 S HN 1.016 nan 8.310 nan 0.000 0.480 291 G N 1.498 110.385 108.800 0.144 0.000 2.229 291 G HA2 -0.147 3.813 3.960 0.000 0.000 0.189 291 G HA3 -0.147 3.813 3.960 0.000 0.000 0.189 291 G C 0.068 175.081 174.900 0.188 0.000 1.000 291 G CA -0.064 45.146 45.100 0.183 0.000 0.663 291 G HN 1.366 nan 8.290 nan 0.000 0.493 292 C N 2.369 121.778 119.300 0.181 0.000 3.087 292 C HA 0.575 5.035 4.460 0.000 0.000 0.386 292 C C 0.841 175.918 174.990 0.145 0.000 1.013 292 C CA 0.652 59.764 59.018 0.157 0.000 1.287 292 C CB -0.740 27.092 27.740 0.153 0.000 1.615 292 C HN 1.378 nan 8.230 nan 0.000 0.536 293 T N 1.697 116.327 114.554 0.126 0.000 2.724 293 T HA 0.486 4.836 4.350 0.000 0.000 0.324 293 T C 1.484 176.245 174.700 0.101 0.000 1.071 293 T CA 1.109 63.280 62.100 0.118 0.000 1.061 293 T CB 1.054 69.979 68.868 0.095 0.000 0.990 293 T HN 2.563 nan 8.240 nan 0.000 0.543 294 G N 0.722 109.576 108.800 0.091 0.000 2.490 294 G HA2 -0.272 3.688 3.960 0.000 0.000 0.214 294 G HA3 -0.272 3.688 3.960 0.000 0.000 0.214 294 G C 0.785 175.711 174.900 0.045 0.000 1.151 294 G CA 0.271 45.408 45.100 0.062 0.000 0.684 294 G HN 0.731 nan 8.290 nan 0.000 0.518 295 I N 2.207 122.803 120.570 0.044 0.000 2.226 295 I HA -0.001 4.169 4.170 0.000 0.000 0.245 295 I C 2.306 178.472 176.117 0.082 0.000 1.100 295 I CA 2.289 63.576 61.300 -0.021 0.000 1.374 295 I CB -0.481 37.463 38.000 -0.094 0.000 1.057 295 I HN 0.486 nan 8.210 nan 0.000 0.413 296 N N 0.029 118.838 118.700 0.182 0.000 2.244 296 N HA -0.172 4.568 4.740 0.000 0.000 0.183 296 N C 1.318 176.914 175.510 0.143 0.000 1.016 296 N CA 0.968 54.150 53.050 0.221 0.000 0.866 296 N CB -0.035 38.581 38.487 0.215 0.000 0.980 296 N HN 0.304 nan 8.380 nan 0.000 0.430 297 D N 0.928 121.391 120.400 0.105 0.000 2.097 297 D HA -0.095 4.545 4.640 0.000 0.000 0.195 297 D C 1.406 177.754 176.300 0.079 0.000 0.989 297 D CA 1.184 55.233 54.000 0.082 0.000 0.827 297 D CB -0.000 40.838 40.800 0.064 0.000 0.966 297 D HN 0.238 nan 8.370 nan 0.000 0.456 298 K N -0.406 120.034 120.400 0.066 0.000 2.418 298 K HA 0.027 4.347 4.320 0.000 0.000 0.195 298 K C 1.579 178.233 176.600 0.090 0.000 1.035 298 K CA 0.959 57.282 56.287 0.060 0.000 1.003 298 K CB 0.451 32.965 32.500 0.024 0.000 0.793 298 K HN 0.225 nan 8.250 nan 0.000 0.494 299 T N -2.868 111.759 114.554 0.121 0.000 2.966 299 T HA 0.176 4.526 4.350 0.000 0.000 0.254 299 T C 0.821 175.625 174.700 0.174 0.000 0.961 299 T CA -0.343 61.854 62.100 0.162 0.000 0.915 299 T CB 0.144 69.120 68.868 0.180 0.000 1.186 299 T HN 0.113 nan 8.240 nan 0.000 0.505 300 L N 1.077 122.398 121.223 0.163 0.000 4.089 300 L HA -0.085 4.255 4.340 0.000 0.000 0.408 300 L C 1.006 177.909 176.870 0.055 0.000 1.184 300 L CA 0.377 55.285 54.840 0.114 0.000 0.947 300 L CB -1.915 40.224 42.059 0.135 0.000 2.066 300 L HN 1.066 nan 8.230 nan 0.000 0.851 301 G N -1.287 107.617 108.800 0.174 0.000 2.681 301 G HA2 0.158 4.118 3.960 0.000 0.000 0.220 301 G HA3 0.158 4.118 3.960 0.000 0.000 0.220 301 G C -0.207 174.706 174.900 0.021 0.000 1.353 301 G CA -0.314 44.839 45.100 0.089 0.000 0.872 301 G HN 1.397 nan 8.290 nan 0.000 0.557 302 A N 0.047 122.721 122.820 -0.244 0.000 2.256 302 A HA 0.808 5.128 4.320 0.000 0.000 0.317 302 A C 0.408 177.811 177.584 -0.302 0.000 1.318 302 A CA -0.019 51.878 52.037 -0.234 0.000 0.894 302 A CB 0.873 19.649 19.000 -0.374 0.000 1.165 302 A HN 0.855 nan 8.150 nan 0.000 0.525 303 R N 1.262 121.595 120.500 -0.278 0.000 2.490 303 R HA 0.474 4.814 4.340 0.000 0.000 0.278 303 R C 1.017 177.180 176.300 -0.228 0.000 1.069 303 R CA 0.885 56.810 56.100 -0.291 0.000 1.080 303 R CB 0.939 31.029 30.300 -0.350 0.000 1.030 303 R HN 0.846 nan 8.270 nan 0.000 0.491 304 G N 0.001 108.675 108.800 -0.210 0.000 2.491 304 G HA2 0.366 4.326 3.960 0.000 0.000 0.242 304 G HA3 0.366 4.326 3.960 0.000 0.000 0.242 304 G C 0.709 175.519 174.900 -0.150 0.000 1.266 304 G CA 0.083 45.070 45.100 -0.188 0.000 0.844 304 G HN 0.765 nan 8.290 nan 0.000 0.571 305 G N 0.448 109.152 108.800 -0.160 0.000 2.179 305 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 305 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 305 G C 0.306 175.145 174.900 -0.101 0.000 0.977 305 G CA 0.649 45.666 45.100 -0.138 0.000 0.641 305 G HN 0.783 nan 8.290 nan 0.000 0.533 306 E N -0.470 119.670 120.200 -0.099 0.000 2.277 306 E HA 0.543 4.893 4.350 0.000 0.000 0.274 306 E C -0.309 176.269 176.600 -0.036 0.000 1.022 306 E CA -0.673 55.694 56.400 -0.054 0.000 0.853 306 E CB 1.939 31.605 29.700 -0.058 0.000 1.086 306 E HN 0.062 nan 8.360 nan 0.000 0.397 307 V N 5.028 124.943 119.914 0.002 0.000 2.328 307 V HA 0.205 4.325 4.120 0.000 0.000 0.278 307 V C -0.373 175.754 176.094 0.055 0.000 1.021 307 V CA -0.651 61.665 62.300 0.026 0.000 0.838 307 V CB 0.855 32.697 31.823 0.032 0.000 0.999 307 V HN 0.516 nan 8.190 nan 0.000 0.447 308 I N 5.852 126.472 120.570 0.083 0.000 2.315 308 I HA 0.420 4.590 4.170 0.000 0.000 0.291 308 I C 0.004 176.189 176.117 0.114 0.000 1.006 308 I CA -0.506 60.872 61.300 0.131 0.000 1.265 308 I CB 1.235 39.375 38.000 0.234 0.000 1.387 308 I HN 0.581 nan 8.210 nan 0.000 0.475 309 M N 7.457 127.102 119.600 0.075 0.000 2.238 309 M HA 0.523 5.003 4.480 0.000 0.000 0.350 309 M C -1.011 175.295 176.300 0.010 0.000 1.138 309 M CA -0.256 55.066 55.300 0.037 0.000 1.040 309 M CB 1.379 33.985 32.600 0.010 0.000 1.639 309 M HN 0.291 nan 8.290 nan 0.000 0.451 310 V N 3.483 123.394 119.914 -0.005 0.000 2.588 310 V HA 0.820 4.940 4.120 0.000 0.000 0.304 310 V C -0.356 175.662 176.094 -0.126 0.000 1.042 310 V CA -0.560 61.705 62.300 -0.059 0.000 0.877 310 V CB 1.859 33.700 31.823 0.029 0.000 0.996 310 V HN 0.889 nan 8.190 nan 0.000 0.425 311 T N 2.265 116.710 114.554 -0.183 0.000 2.787 311 T HA 0.871 5.221 4.350 0.000 0.000 0.297 311 T C -0.901 173.647 174.700 -0.253 0.000 1.221 311 T CA 0.386 62.350 62.100 -0.226 0.000 1.006 311 T CB 1.982 70.734 68.868 -0.194 0.000 1.328 311 T HN 1.488 nan 8.240 nan 0.000 0.509 312 S N -0.078 115.457 115.700 -0.275 0.000 2.683 312 S HA 0.601 5.071 4.470 0.000 0.000 0.264 312 S C 0.081 174.515 174.600 -0.277 0.000 1.066 312 S CA -0.426 57.605 58.200 -0.280 0.000 0.846 312 S CB 0.140 63.198 63.200 -0.236 0.000 1.114 312 S HN 1.337 nan 8.310 nan 0.000 0.476 313 G N 0.571 109.220 108.800 -0.251 0.000 2.614 313 G HA2 0.424 4.384 3.960 0.000 0.000 0.239 313 G HA3 0.424 4.384 3.960 0.000 0.000 0.239 313 G C 0.101 174.970 174.900 -0.050 0.000 1.240 313 G CA 0.134 45.158 45.100 -0.126 0.000 0.842 313 G HN 1.216 nan 8.290 nan 0.000 0.584 314 S N -0.060 115.664 115.700 0.040 0.000 2.546 314 S HA 0.382 4.852 4.470 0.000 0.000 0.290 314 S C 1.434 176.050 174.600 0.027 0.000 1.262 314 S CA 1.090 59.336 58.200 0.077 0.000 1.083 314 S CB -0.394 62.875 63.200 0.115 0.000 0.859 314 S HN 2.173 nan 8.310 nan 0.000 0.495 315 G N 4.749 113.550 108.800 0.002 0.000 2.212 315 G HA2 -0.229 3.731 3.960 0.000 0.000 0.255 315 G HA3 -0.229 3.731 3.960 0.000 0.000 0.255 315 G C 0.265 175.121 174.900 -0.074 0.000 1.062 315 G CA 0.532 45.615 45.100 -0.027 0.000 0.815 315 G HN 0.699 nan 8.290 nan 0.000 0.497 316 M N -0.927 118.611 119.600 -0.102 0.000 2.292 316 M HA 0.434 4.914 4.480 0.000 0.000 0.286 316 M C 1.857 178.054 176.300 -0.172 0.000 1.002 316 M CA 1.337 56.561 55.300 -0.127 0.000 1.029 316 M CB 1.128 33.667 32.600 -0.103 0.000 1.537 316 M HN 0.836 nan 8.290 nan 0.000 0.543 317 G N 0.017 108.710 108.800 -0.178 0.000 3.617 317 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 317 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 317 G C 0.859 175.692 174.900 -0.112 0.000 0.967 317 G CA -0.123 44.875 45.100 -0.171 0.000 0.878 317 G HN 0.257 nan 8.290 nan 0.000 0.439 318 K N 1.401 121.718 120.400 -0.138 0.000 1.998 318 K HA -0.175 4.145 4.320 0.000 0.000 0.228 318 K C 2.497 179.082 176.600 -0.025 0.000 1.053 318 K CA 2.092 58.317 56.287 -0.103 0.000 0.988 318 K CB -0.763 31.627 32.500 -0.182 0.000 0.735 318 K HN 0.225 nan 8.250 nan 0.000 0.448 319 S N 0.684 116.347 115.700 -0.061 0.000 2.369 319 S HA -0.195 4.275 4.470 0.000 0.000 0.225 319 S C 2.219 176.786 174.600 -0.055 0.000 1.043 319 S CA 2.176 60.352 58.200 -0.040 0.000 1.074 319 S CB -0.685 62.496 63.200 -0.032 0.000 0.962 319 S HN 0.417 nan 8.310 nan 0.000 0.433 320 T N 1.910 116.412 114.554 -0.087 0.000 2.652 320 T HA -0.128 4.222 4.350 0.000 0.000 0.267 320 T C 1.432 176.057 174.700 -0.124 0.000 1.039 320 T CA 1.567 63.588 62.100 -0.132 0.000 1.153 320 T CB -0.640 68.126 68.868 -0.169 0.000 0.863 320 T HN 0.381 nan 8.240 nan 0.000 0.428 321 F N 2.014 121.849 119.950 -0.192 0.000 2.025 321 F HA -0.216 4.311 4.527 0.000 0.000 0.297 321 F C 2.365 178.057 175.800 -0.179 0.000 1.132 321 F CA 1.253 59.151 58.000 -0.170 0.000 1.191 321 F CB -0.870 38.050 39.000 -0.134 0.000 0.963 321 F HN -0.091 nan 8.300 nan 0.000 0.481 322 V N 0.642 120.553 119.914 -0.006 0.000 2.282 322 V HA -0.364 3.756 4.120 0.000 0.000 0.249 322 V C 2.571 178.527 176.094 -0.229 0.000 1.057 322 V CA 2.471 64.709 62.300 -0.104 0.000 1.032 322 V CB -0.767 31.086 31.823 0.051 0.000 0.645 322 V HN 0.326 nan 8.190 nan 0.000 0.447 323 R N -0.680 119.707 120.500 -0.188 0.000 2.127 323 R HA -0.214 4.126 4.340 0.000 0.000 0.238 323 R C 2.375 178.464 176.300 -0.352 0.000 1.134 323 R CA 1.726 57.698 56.100 -0.213 0.000 0.975 323 R CB -0.178 30.010 30.300 -0.188 0.000 0.865 323 R HN 0.618 nan 8.270 nan 0.000 0.447 324 Q N -0.975 118.530 119.800 -0.492 0.000 2.123 324 Q HA -0.153 4.187 4.340 0.000 0.000 0.199 324 Q C 1.992 177.632 176.000 -0.601 0.000 0.966 324 Q CA 1.074 56.488 55.803 -0.647 0.000 0.845 324 Q CB 0.186 28.481 28.738 -0.738 0.000 0.907 324 Q HN 0.220 nan 8.270 nan 0.000 0.439 325 Q N 0.171 119.505 119.800 -0.777 0.000 2.079 325 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 325 Q C 1.870 177.216 176.000 -1.091 0.000 0.974 325 Q CA 1.563 56.607 55.803 -1.265 0.000 0.840 325 Q CB -0.332 27.476 28.738 -1.549 0.000 0.898 325 Q HN 0.403 nan 8.270 nan 0.000 0.430 326 A N -0.139 122.406 122.820 -0.459 0.000 1.933 326 A HA -0.168 4.152 4.320 0.000 0.000 0.218 326 A C 1.986 179.648 177.584 0.130 0.000 1.175 326 A CA 1.333 53.386 52.037 0.026 0.000 0.628 326 A CB -0.682 18.374 19.000 0.093 0.000 0.814 326 A HN 0.383 nan 8.150 nan 0.000 0.444 327 L N -0.817 120.370 121.223 -0.061 0.000 2.005 327 L HA -0.151 4.189 4.340 0.000 0.000 0.207 327 L C 2.582 179.487 176.870 0.059 0.000 1.072 327 L CA 2.564 57.417 54.840 0.022 0.000 0.744 327 L CB -0.673 41.317 42.059 -0.115 0.000 0.895 327 L HN 0.470 nan 8.230 nan 0.000 0.433 328 Q N -1.181 118.570 119.800 -0.081 0.000 2.020 328 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 328 Q C 1.992 178.026 176.000 0.058 0.000 0.982 328 Q CA 2.215 58.000 55.803 -0.030 0.000 0.838 328 Q CB -0.453 28.205 28.738 -0.134 0.000 0.899 328 Q HN 0.536 nan 8.270 nan 0.000 0.423 329 W N -0.582 120.702 121.300 -0.027 0.000 2.342 329 W HA 0.032 4.692 4.660 0.000 0.000 0.297 329 W C 2.024 178.478 176.519 -0.108 0.000 1.213 329 W CA 1.255 58.555 57.345 -0.076 0.000 1.251 329 W CB -1.187 28.215 29.460 -0.097 0.000 1.136 329 W HN 0.378 nan 8.180 nan 0.000 0.526 330 G N -1.500 107.371 108.800 0.119 0.000 2.813 330 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 330 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 330 G C 1.181 175.983 174.900 -0.164 0.000 1.150 330 G CA 1.226 46.191 45.100 -0.224 0.000 0.785 330 G HN 0.174 nan 8.290 nan 0.000 0.535 331 T N 0.290 114.848 114.554 0.005 0.000 3.066 331 T HA 0.421 4.771 4.350 0.000 0.000 0.176 331 T C 2.619 177.331 174.700 0.020 0.000 0.826 331 T CA 0.632 62.736 62.100 0.006 0.000 1.280 331 T CB -0.571 68.315 68.868 0.030 0.000 2.214 331 T HN 0.103 nan 8.240 nan 0.000 0.399 332 A N 1.206 124.056 122.820 0.050 0.000 1.985 332 A HA -0.149 4.171 4.320 0.000 0.000 0.223 332 A C 1.829 179.433 177.584 0.032 0.000 1.189 332 A CA 2.028 54.090 52.037 0.042 0.000 0.658 332 A CB -0.953 18.077 19.000 0.050 0.000 0.820 332 A HN 0.594 nan 8.150 nan 0.000 0.464 333 M N -0.595 119.032 119.600 0.046 0.000 2.655 333 M HA 0.246 4.726 4.480 0.000 0.000 0.311 333 M C 0.926 177.223 176.300 -0.004 0.000 1.229 333 M CA 0.269 55.589 55.300 0.033 0.000 0.972 333 M CB 0.254 32.899 32.600 0.076 0.000 1.366 333 M HN 0.441 nan 8.290 nan 0.000 0.500 334 G N 2.319 111.104 108.800 -0.025 0.000 2.180 334 G HA2 -0.226 3.734 3.960 0.000 0.000 0.259 334 G HA3 -0.226 3.734 3.960 0.000 0.000 0.259 334 G C 0.007 174.856 174.900 -0.084 0.000 0.806 334 G CA 0.608 45.669 45.100 -0.064 0.000 1.131 334 G HN 0.326 nan 8.290 nan 0.000 0.411 335 K N 0.105 120.446 120.400 -0.099 0.000 2.185 335 K HA 0.409 4.729 4.320 0.000 0.000 0.240 335 K C 0.454 176.962 176.600 -0.153 0.000 0.983 335 K CA -0.867 55.351 56.287 -0.115 0.000 0.873 335 K CB 1.453 33.881 32.500 -0.121 0.000 1.118 335 K HN 0.215 nan 8.250 nan 0.000 0.441 336 K N 1.562 121.890 120.400 -0.120 0.000 2.267 336 K HA 0.254 4.574 4.320 0.000 0.000 0.282 336 K C -0.584 175.977 176.600 -0.065 0.000 1.078 336 K CA -0.429 55.801 56.287 -0.095 0.000 0.903 336 K CB 0.874 33.364 32.500 -0.016 0.000 1.111 336 K HN 0.196 nan 8.250 nan 0.000 0.475 337 V N 2.362 122.206 119.914 -0.116 0.000 2.394 337 V HA 0.339 4.459 4.120 0.000 0.000 0.282 337 V C 0.626 176.805 176.094 0.142 0.000 1.031 337 V CA -0.915 61.405 62.300 0.033 0.000 0.881 337 V CB 1.494 33.377 31.823 0.101 0.000 0.982 337 V HN 0.858 nan 8.190 nan 0.000 0.451 338 G N 4.871 113.771 108.800 0.168 0.000 2.343 338 G HA2 0.678 4.638 3.960 0.000 0.000 0.319 338 G HA3 0.678 4.638 3.960 0.000 0.000 0.319 338 G C -0.987 174.035 174.900 0.203 0.000 1.126 338 G CA -0.525 44.695 45.100 0.200 0.000 0.889 338 G HN 0.598 nan 8.290 nan 0.000 0.457 339 L N 1.738 123.086 121.223 0.210 0.000 2.333 339 L HA 0.649 4.989 4.340 0.000 0.000 0.280 339 L C 0.320 177.303 176.870 0.189 0.000 1.004 339 L CA -0.924 54.026 54.840 0.183 0.000 0.820 339 L CB 2.357 44.512 42.059 0.160 0.000 1.247 339 L HN 0.599 nan 8.230 nan 0.000 0.416 340 A N 5.152 128.066 122.820 0.156 0.000 2.978 340 A HA 0.567 4.887 4.320 0.000 0.000 0.341 340 A C -0.292 177.363 177.584 0.119 0.000 1.105 340 A CA -0.517 51.602 52.037 0.136 0.000 0.819 340 A CB 0.256 19.266 19.000 0.016 0.000 1.080 340 A HN 0.549 nan 8.150 nan 0.000 0.476 341 M N 3.488 123.189 119.600 0.168 0.000 2.664 341 M HA 0.203 4.683 4.480 0.000 0.000 0.332 341 M C 0.786 177.214 176.300 0.213 0.000 1.354 341 M CA -0.171 55.226 55.300 0.162 0.000 1.399 341 M CB -0.431 32.253 32.600 0.140 0.000 1.224 341 M HN 0.611 nan 8.290 nan 0.000 0.479 342 L N 0.275 121.597 121.223 0.166 0.000 2.127 342 L HA -0.165 4.175 4.340 0.000 0.000 0.211 342 L C 1.673 178.662 176.870 0.198 0.000 1.089 342 L CA 1.295 56.233 54.840 0.164 0.000 0.757 342 L CB -0.341 41.733 42.059 0.026 0.000 0.899 342 L HN 0.611 nan 8.230 nan 0.000 0.434 343 E N -0.029 120.285 120.200 0.191 0.000 2.489 343 E HA -0.003 4.347 4.350 0.000 0.000 0.193 343 E C 0.207 177.162 176.600 0.592 0.000 1.057 343 E CA -0.077 56.446 56.400 0.205 0.000 0.866 343 E CB 0.388 30.160 29.700 0.120 0.000 0.916 343 E HN 0.567 nan 8.360 nan 0.000 0.500 344 E N -0.531 120.012 120.200 0.572 0.000 2.433 344 E HA 0.327 4.677 4.350 0.000 0.000 0.278 344 E C -0.793 175.752 176.600 -0.092 0.000 0.976 344 E CA -0.962 55.596 56.400 0.263 0.000 0.793 344 E CB 1.264 31.044 29.700 0.132 0.000 1.311 344 E HN -0.036 nan 8.360 nan 0.000 0.460 345 S N 0.252 115.697 115.700 -0.426 0.000 2.601 345 S HA 0.147 4.617 4.470 0.000 0.000 0.271 345 S C 1.538 176.064 174.600 -0.123 0.000 1.305 345 S CA -0.215 57.776 58.200 -0.349 0.000 1.022 345 S CB 1.257 64.201 63.200 -0.425 0.000 0.940 345 S HN 0.946 nan 8.310 nan 0.000 0.525 346 V N 0.282 120.150 119.914 -0.076 0.000 2.282 346 V HA -0.216 3.904 4.120 0.000 0.000 0.249 346 V C 2.406 178.487 176.094 -0.021 0.000 1.057 346 V CA 2.034 64.316 62.300 -0.030 0.000 1.032 346 V CB -1.450 30.356 31.823 -0.029 0.000 0.645 346 V HN 0.956 nan 8.190 nan 0.000 0.447 347 E N 0.592 120.777 120.200 -0.025 0.000 2.153 347 E HA -0.281 4.069 4.350 0.000 0.000 0.194 347 E C 2.102 178.718 176.600 0.026 0.000 0.988 347 E CA 1.707 58.117 56.400 0.017 0.000 0.811 347 E CB -0.391 29.307 29.700 -0.003 0.000 0.746 347 E HN 0.838 nan 8.360 nan 0.000 0.466 348 E N 0.794 120.983 120.200 -0.017 0.000 2.028 348 E HA -0.153 4.197 4.350 0.000 0.000 0.191 348 E C 2.244 178.859 176.600 0.025 0.000 0.988 348 E CA 1.954 58.351 56.400 -0.005 0.000 0.799 348 E CB -0.014 29.657 29.700 -0.049 0.000 0.755 348 E HN 0.362 nan 8.360 nan 0.000 0.447 349 T N -1.034 113.531 114.554 0.019 0.000 2.904 349 T HA 0.002 4.353 4.350 0.000 0.000 0.267 349 T C 1.865 176.589 174.700 0.041 0.000 1.059 349 T CA 1.186 63.301 62.100 0.026 0.000 1.137 349 T CB -0.142 68.742 68.868 0.027 0.000 0.879 349 T HN 0.190 nan 8.240 nan 0.000 0.467 350 A N 1.388 124.245 122.820 0.061 0.000 1.902 350 A HA -0.087 4.233 4.320 0.000 0.000 0.217 350 A C 2.337 180.062 177.584 0.235 0.000 1.181 350 A CA 1.930 54.058 52.037 0.151 0.000 0.623 350 A CB -0.968 18.112 19.000 0.133 0.000 0.818 350 A HN 0.744 nan 8.150 nan 0.000 0.443 351 E N -0.265 120.041 120.200 0.176 0.000 2.058 351 E HA -0.256 4.094 4.350 0.000 0.000 0.194 351 E C 1.385 178.061 176.600 0.127 0.000 0.997 351 E CA 1.440 57.946 56.400 0.177 0.000 0.801 351 E CB -0.186 29.586 29.700 0.120 0.000 0.746 351 E HN 0.541 nan 8.360 nan 0.000 0.450 352 D N 0.659 121.103 120.400 0.074 0.000 2.092 352 D HA -0.191 4.449 4.640 0.000 0.000 0.193 352 D C 2.214 178.513 176.300 -0.001 0.000 0.994 352 D CA 1.023 55.042 54.000 0.031 0.000 0.828 352 D CB -0.374 40.427 40.800 0.002 0.000 0.963 352 D HN 0.257 nan 8.370 nan 0.000 0.450 353 L N 0.565 121.773 121.223 -0.025 0.000 2.013 353 L HA -0.193 4.147 4.340 0.000 0.000 0.212 353 L C 2.640 179.451 176.870 -0.098 0.000 1.073 353 L CA 0.843 55.613 54.840 -0.116 0.000 0.753 353 L CB -0.400 41.546 42.059 -0.188 0.000 0.890 353 L HN 0.058 nan 8.230 nan 0.000 0.432 354 I N -0.267 120.290 120.570 -0.022 0.000 2.142 354 I HA -0.230 3.940 4.170 0.000 0.000 0.240 354 I C 2.680 178.784 176.117 -0.020 0.000 1.078 354 I CA 1.592 62.890 61.300 -0.003 0.000 1.343 354 I CB -0.974 37.153 38.000 0.211 0.000 1.046 354 I HN 0.290 nan 8.210 nan 0.000 0.405 355 G N 0.942 109.772 108.800 0.051 0.000 2.446 355 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 355 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 355 G C 1.689 176.596 174.900 0.011 0.000 1.168 355 G CA 0.780 45.898 45.100 0.031 0.000 0.771 355 G HN 0.250 nan 8.290 nan 0.000 0.551 356 L N -0.298 120.953 121.223 0.046 0.000 1.976 356 L HA -0.088 4.252 4.340 0.000 0.000 0.209 356 L C 2.569 179.645 176.870 0.343 0.000 1.071 356 L CA 2.559 57.481 54.840 0.138 0.000 0.746 356 L CB -0.743 41.258 42.059 -0.096 0.000 0.890 356 L HN 0.451 nan 8.230 nan 0.000 0.432 357 H N -0.609 118.480 119.070 0.032 0.000 2.357 357 H HA -0.211 4.345 4.556 0.000 0.000 0.296 357 H C 0.954 176.195 175.328 -0.145 0.000 1.108 357 H CA 1.992 58.034 56.048 -0.011 0.000 1.273 357 H CB 0.159 29.805 29.762 -0.195 0.000 1.367 357 H HN 0.456 nan 8.280 nan 0.000 0.498 358 N N 0.613 119.113 118.700 -0.334 0.000 2.313 358 N HA 0.003 4.743 4.740 0.000 0.000 0.207 358 N C -0.306 175.003 175.510 -0.336 0.000 1.141 358 N CA -0.075 52.606 53.050 -0.614 0.000 0.830 358 N CB 0.321 37.995 38.487 -1.356 0.000 1.008 358 N HN 0.192 nan 8.380 nan 0.000 0.481 359 R N -0.939 119.498 120.500 -0.105 0.000 3.502 359 R HA -0.132 4.208 4.340 0.000 0.000 0.266 359 R C -0.967 175.329 176.300 -0.007 0.000 1.077 359 R CA 0.478 56.566 56.100 -0.021 0.000 0.718 359 R CB -3.067 27.116 30.300 -0.195 0.000 1.120 359 R HN 0.178 nan 8.270 nan 0.000 0.457 360 V N -2.210 117.709 119.914 0.009 0.000 2.760 360 V HA 0.484 4.604 4.120 0.000 0.000 0.309 360 V C 0.861 177.001 176.094 0.077 0.000 1.077 360 V CA -1.325 61.002 62.300 0.044 0.000 0.910 360 V CB 2.720 34.589 31.823 0.077 0.000 1.008 360 V HN 0.022 nan 8.190 nan 0.000 0.424 361 R N 2.568 123.114 120.500 0.077 0.000 3.641 361 R HA 0.131 4.471 4.340 0.000 0.000 0.189 361 R C 0.966 177.322 176.300 0.094 0.000 1.706 361 R CA -0.249 55.900 56.100 0.081 0.000 1.311 361 R CB -0.343 29.996 30.300 0.066 0.000 1.330 361 R HN 0.800 nan 8.270 nan 0.000 0.727 362 L N 1.752 123.044 121.223 0.115 0.000 2.043 362 L HA -0.215 4.125 4.340 0.000 0.000 0.212 362 L C 2.394 179.329 176.870 0.108 0.000 1.075 362 L CA 1.968 56.894 54.840 0.144 0.000 0.752 362 L CB -0.351 41.822 42.059 0.189 0.000 0.891 362 L HN 0.361 nan 8.230 nan 0.000 0.432 363 R N -0.909 119.645 120.500 0.090 0.000 2.062 363 R HA -0.133 4.207 4.340 0.000 0.000 0.229 363 R C 1.636 177.972 176.300 0.061 0.000 1.128 363 R CA 1.234 57.377 56.100 0.070 0.000 0.960 363 R CB -0.122 30.217 30.300 0.064 0.000 0.855 363 R HN 0.378 nan 8.270 nan 0.000 0.432 364 Q N 0.030 119.869 119.800 0.064 0.000 2.476 364 Q HA 0.055 4.395 4.340 0.000 0.000 0.215 364 Q C -0.646 175.384 176.000 0.052 0.000 0.966 364 Q CA 0.292 56.129 55.803 0.056 0.000 0.976 364 Q CB 0.536 29.309 28.738 0.060 0.000 0.988 364 Q HN 0.011 nan 8.270 nan 0.000 0.526 365 S N -0.700 115.032 115.700 0.054 0.000 2.446 365 S HA 0.174 4.644 4.470 0.000 0.000 0.230 365 S C -0.577 174.049 174.600 0.045 0.000 1.051 365 S CA -0.703 57.526 58.200 0.049 0.000 1.113 365 S CB 0.416 63.651 63.200 0.059 0.000 1.184 365 S HN 0.118 nan 8.310 nan 0.000 0.435 366 D N 2.147 122.566 120.400 0.032 0.000 2.144 366 D HA -0.108 4.532 4.640 0.000 0.000 0.199 366 D C 2.237 178.549 176.300 0.018 0.000 0.984 366 D CA 1.800 55.812 54.000 0.021 0.000 0.834 366 D CB -0.042 40.766 40.800 0.014 0.000 0.955 366 D HN 0.639 nan 8.370 nan 0.000 0.465 367 S N 0.630 116.343 115.700 0.021 0.000 2.359 367 S HA -0.203 4.267 4.470 0.000 0.000 0.223 367 S C 2.064 176.676 174.600 0.021 0.000 1.039 367 S CA 0.680 58.891 58.200 0.018 0.000 1.042 367 S CB -0.861 62.351 63.200 0.020 0.000 0.915 367 S HN 0.263 nan 8.310 nan 0.000 0.439 368 L N 1.487 122.735 121.223 0.041 0.000 2.012 368 L HA -0.150 4.190 4.340 0.000 0.000 0.210 368 L C 2.756 179.654 176.870 0.048 0.000 1.073 368 L CA 1.888 56.763 54.840 0.059 0.000 0.748 368 L CB -0.486 41.639 42.059 0.109 0.000 0.891 368 L HN 0.415 nan 8.230 nan 0.000 0.431 369 K N -0.743 119.686 120.400 0.049 0.000 2.074 369 K HA -0.265 4.055 4.320 0.000 0.000 0.209 369 K C 2.166 178.755 176.600 -0.018 0.000 1.048 369 K CA 1.451 57.754 56.287 0.026 0.000 0.926 369 K CB -0.277 32.231 32.500 0.014 0.000 0.713 369 K HN 0.272 nan 8.250 nan 0.000 0.444 370 R N 1.377 121.867 120.500 -0.016 0.000 2.080 370 R HA -0.163 4.177 4.340 0.000 0.000 0.236 370 R C 2.045 178.322 176.300 -0.038 0.000 1.137 370 R CA 1.614 57.696 56.100 -0.030 0.000 0.943 370 R CB -0.018 30.270 30.300 -0.018 0.000 0.846 370 R HN 0.245 nan 8.270 nan 0.000 0.431 371 E N 0.924 121.105 120.200 -0.031 0.000 2.012 371 E HA -0.267 4.083 4.350 0.000 0.000 0.211 371 E C 2.083 178.635 176.600 -0.080 0.000 1.029 371 E CA 1.968 58.340 56.400 -0.047 0.000 0.867 371 E CB -0.691 28.987 29.700 -0.038 0.000 0.790 371 E HN 0.546 nan 8.360 nan 0.000 0.482 372 I N -0.688 119.811 120.570 -0.118 0.000 2.227 372 I HA -0.315 3.855 4.170 0.000 0.000 0.250 372 I C 2.421 178.490 176.117 -0.081 0.000 1.087 372 I CA 1.678 62.862 61.300 -0.192 0.000 1.352 372 I CB -0.519 37.301 38.000 -0.300 0.000 1.043 372 I HN 0.057 nan 8.210 nan 0.000 0.425 373 I N 0.947 121.478 120.570 -0.065 0.000 2.353 373 I HA -0.187 3.983 4.170 0.000 0.000 0.248 373 I C 2.597 178.685 176.117 -0.047 0.000 1.119 373 I CA 1.520 62.777 61.300 -0.072 0.000 1.417 373 I CB -0.285 37.631 38.000 -0.141 0.000 1.078 373 I HN 0.343 nan 8.210 nan 0.000 0.421 374 E N 0.789 120.957 120.200 -0.052 0.000 2.075 374 E HA -0.123 4.227 4.350 0.000 0.000 0.190 374 E C 1.620 178.195 176.600 -0.042 0.000 0.969 374 E CA 0.970 57.345 56.400 -0.042 0.000 0.815 374 E CB -0.240 29.436 29.700 -0.039 0.000 0.776 374 E HN 0.562 nan 8.360 nan 0.000 0.457 375 N N 0.419 119.084 118.700 -0.057 0.000 2.571 375 N HA -0.081 4.659 4.740 0.000 0.000 0.189 375 N C 1.236 176.704 175.510 -0.070 0.000 1.154 375 N CA 1.022 54.034 53.050 -0.063 0.000 0.907 375 N CB 0.636 39.077 38.487 -0.076 0.000 0.977 375 N HN 0.240 nan 8.380 nan 0.000 0.449 376 G N 1.354 110.118 108.800 -0.061 0.000 2.179 376 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 376 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 376 G C 0.858 175.696 174.900 -0.102 0.000 0.977 376 G CA 0.495 45.568 45.100 -0.046 0.000 0.641 376 G HN 0.430 nan 8.290 nan 0.000 0.533 377 K N -0.771 119.494 120.400 -0.225 0.000 2.280 377 K HA 0.021 4.341 4.320 0.000 0.000 0.202 377 K C 2.028 178.315 176.600 -0.521 0.000 1.047 377 K CA 1.268 57.270 56.287 -0.475 0.000 0.942 377 K CB -0.231 31.798 32.500 -0.785 0.000 0.739 377 K HN 0.466 nan 8.250 nan 0.000 0.457 378 F N 2.823 122.560 119.950 -0.355 0.000 2.025 378 F HA -0.289 4.238 4.527 0.000 0.000 0.297 378 F C 1.697 177.524 175.800 0.045 0.000 1.132 378 F CA 1.782 59.711 58.000 -0.119 0.000 1.191 378 F CB -0.447 38.520 39.000 -0.055 0.000 0.963 378 F HN 0.047 nan 8.300 nan 0.000 0.481 379 D N -0.076 120.171 120.400 -0.256 0.000 2.190 379 D HA -0.247 4.393 4.640 0.000 0.000 0.200 379 D C 2.193 178.427 176.300 -0.110 0.000 0.992 379 D CA 1.558 55.388 54.000 -0.283 0.000 0.854 379 D CB -0.400 40.357 40.800 -0.073 0.000 0.936 379 D HN 0.542 nan 8.370 nan 0.000 0.462 380 Q N -0.514 119.245 119.800 -0.069 0.000 1.993 380 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 380 Q C 2.164 178.281 176.000 0.195 0.000 0.984 380 Q CA 1.179 57.005 55.803 0.039 0.000 0.837 380 Q CB -0.002 28.734 28.738 -0.004 0.000 0.902 380 Q HN 0.317 nan 8.270 nan 0.000 0.423 381 W N -0.296 120.976 121.300 -0.046 0.000 2.342 381 W HA -0.185 4.475 4.660 0.000 0.000 0.297 381 W C 2.014 178.482 176.519 -0.086 0.000 1.213 381 W CA 0.506 57.827 57.345 -0.041 0.000 1.251 381 W CB -1.135 28.328 29.460 0.004 0.000 1.136 381 W HN 0.234 nan 8.180 nan 0.000 0.526 382 F N 1.728 121.621 119.950 -0.095 0.000 2.113 382 F HA -0.225 4.302 4.527 0.000 0.000 0.297 382 F C 2.019 177.790 175.800 -0.048 0.000 1.103 382 F CA 2.171 60.074 58.000 -0.163 0.000 1.248 382 F CB -0.321 38.426 39.000 -0.420 0.000 0.999 382 F HN -0.280 nan 8.300 nan 0.000 0.475 383 D N -0.093 120.426 120.400 0.199 0.000 2.183 383 D HA -0.140 4.500 4.640 0.000 0.000 0.203 383 D C 2.049 178.371 176.300 0.037 0.000 0.969 383 D CA 0.807 54.887 54.000 0.134 0.000 0.842 383 D CB -0.393 40.497 40.800 0.150 0.000 0.957 383 D HN 0.325 nan 8.370 nan 0.000 0.484 384 E N 0.278 120.508 120.200 0.050 0.000 2.338 384 E HA -0.097 4.253 4.350 0.000 0.000 0.197 384 E C 1.803 178.406 176.600 0.005 0.000 1.007 384 E CA 0.209 56.642 56.400 0.055 0.000 0.849 384 E CB 0.216 29.979 29.700 0.104 0.000 0.774 384 E HN 0.251 nan 8.360 nan 0.000 0.506 385 L N -1.686 119.426 121.223 -0.185 0.000 2.515 385 L HA 0.149 4.489 4.340 0.000 0.000 0.202 385 L C 1.092 177.727 176.870 -0.393 0.000 1.056 385 L CA 0.892 55.459 54.840 -0.454 0.000 0.847 385 L CB -0.116 41.417 42.059 -0.876 0.000 1.131 385 L HN -0.153 nan 8.230 nan 0.000 0.484 386 F N 0.285 120.090 119.950 -0.241 0.000 2.660 386 F HA 0.423 4.950 4.527 0.000 0.000 0.302 386 F C 2.070 177.777 175.800 -0.154 0.000 1.103 386 F CA -0.050 57.802 58.000 -0.247 0.000 1.340 386 F CB -1.050 37.542 39.000 -0.680 0.000 1.048 386 F HN 0.096 nan 8.300 nan 0.000 0.551 387 G N 0.818 109.634 108.800 0.027 0.000 2.459 387 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 387 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 387 G C 1.231 176.161 174.900 0.051 0.000 1.183 387 G CA 0.646 45.777 45.100 0.052 0.000 0.776 387 G HN 0.283 nan 8.290 nan 0.000 0.552 388 N N 1.063 119.778 118.700 0.025 0.000 2.416 388 N HA 0.186 4.926 4.740 0.000 0.000 0.215 388 N C -0.008 175.500 175.510 -0.002 0.000 1.208 388 N CA 0.415 53.468 53.050 0.006 0.000 0.834 388 N CB 0.029 38.502 38.487 -0.022 0.000 1.072 388 N HN 0.292 nan 8.380 nan 0.000 0.472 389 D N -0.265 120.151 120.400 0.028 0.000 2.810 389 D HA -0.187 4.453 4.640 0.000 0.000 0.224 389 D C 0.215 176.473 176.300 -0.071 0.000 1.222 389 D CA 1.213 55.225 54.000 0.021 0.000 0.698 389 D CB -0.813 40.042 40.800 0.092 0.000 0.961 389 D HN 0.464 nan 8.370 nan 0.000 0.403 390 T N -1.934 112.475 114.554 -0.241 0.000 3.010 390 T HA 0.262 4.612 4.350 0.000 0.000 0.257 390 T C 0.530 174.776 174.700 -0.757 0.000 1.020 390 T CA -0.353 61.474 62.100 -0.456 0.000 0.938 390 T CB 0.075 68.575 68.868 -0.614 0.000 1.049 390 T HN 0.154 nan 8.240 nan 0.000 0.522 391 F N 2.580 122.274 119.950 -0.426 0.000 2.458 391 F HA 0.592 5.119 4.527 0.000 0.000 0.336 391 F C 0.298 175.587 175.800 -0.851 0.000 1.114 391 F CA -1.226 56.516 58.000 -0.430 0.000 0.987 391 F CB 1.130 40.049 39.000 -0.135 0.000 1.130 391 F HN 0.120 nan 8.300 nan 0.000 0.458 392 H N 4.118 123.290 119.070 0.171 0.000 2.856 392 H HA 0.626 5.182 4.556 0.000 0.000 0.355 392 H C -1.251 174.150 175.328 0.122 0.000 1.079 392 H CA -0.763 55.345 56.048 0.099 0.000 1.240 392 H CB 2.080 31.883 29.762 0.068 0.000 1.701 392 H HN 0.406 nan 8.280 nan 0.000 0.527 393 L N 1.503 122.840 121.223 0.190 0.000 2.301 393 L HA 0.340 4.680 4.340 0.000 0.000 0.264 393 L C -0.444 176.548 176.870 0.204 0.000 1.016 393 L CA -1.117 53.829 54.840 0.176 0.000 0.821 393 L CB 1.146 43.264 42.059 0.098 0.000 1.346 393 L HN 0.480 nan 8.230 nan 0.000 0.429 394 Y N 0.339 120.699 120.300 0.100 0.000 2.308 394 Y HA 0.528 5.078 4.550 0.000 0.000 0.329 394 Y C -0.702 175.243 175.900 0.074 0.000 1.111 394 Y CA -0.225 57.930 58.100 0.091 0.000 1.179 394 Y CB 1.126 39.640 38.460 0.089 0.000 1.201 394 Y HN 0.608 nan 8.280 nan 0.000 0.483 395 D N 3.268 123.366 120.400 -0.504 0.000 2.375 395 D HA 0.456 5.096 4.640 0.000 0.000 0.247 395 D C -0.351 175.658 176.300 -0.485 0.000 1.061 395 D CA 0.192 53.987 54.000 -0.341 0.000 0.834 395 D CB 2.048 42.735 40.800 -0.188 0.000 1.247 395 D HN 0.662 nan 8.370 nan 0.000 0.489 396 S N 2.513 118.113 115.700 -0.166 0.000 7.248 396 S HA -0.044 4.426 4.470 0.000 0.000 0.048 396 S C 0.212 174.947 174.600 0.226 0.000 1.475 396 S CA 0.720 58.902 58.200 -0.029 0.000 1.051 396 S CB -0.936 62.218 63.200 -0.077 0.000 1.151 396 S HN 0.475 nan 8.310 nan 0.000 0.540 397 F N 0.663 120.669 119.950 0.093 0.000 2.481 397 F HA -0.143 4.384 4.527 0.000 0.000 0.695 397 F C 0.355 176.201 175.800 0.076 0.000 0.489 397 F CA 1.849 59.900 58.000 0.086 0.000 0.988 397 F CB -1.657 37.368 39.000 0.041 0.000 1.801 397 F HN 0.888 nan 8.300 nan 0.000 0.267 398 A N 2.795 125.735 122.820 0.199 0.000 2.526 398 A HA 0.296 4.616 4.320 0.000 0.000 0.267 398 A C 0.528 178.156 177.584 0.074 0.000 1.095 398 A CA 0.557 52.643 52.037 0.082 0.000 0.775 398 A CB -0.551 18.494 19.000 0.076 0.000 1.036 398 A HN 0.370 nan 8.150 nan 0.000 0.510 399 E N 0.908 121.112 120.200 0.007 0.000 3.691 399 E HA -0.040 4.310 4.350 0.000 0.000 0.274 399 E C 0.453 177.082 176.600 0.048 0.000 0.807 399 E CA 0.888 57.289 56.400 0.002 0.000 0.979 399 E CB -0.156 29.529 29.700 -0.026 0.000 0.904 399 E HN 0.736 nan 8.360 nan 0.000 0.568 400 A N 4.021 126.873 122.820 0.053 0.000 2.305 400 A HA 0.219 4.539 4.320 0.000 0.000 0.322 400 A C 0.194 177.783 177.584 0.009 0.000 1.187 400 A CA -0.677 51.401 52.037 0.070 0.000 0.825 400 A CB 1.165 20.198 19.000 0.054 0.000 1.164 400 A HN 0.595 nan 8.150 nan 0.000 0.498 401 E N 1.566 121.775 120.200 0.016 0.000 2.319 401 E HA 0.202 4.552 4.350 0.000 0.000 0.268 401 E C 0.648 177.238 176.600 -0.017 0.000 1.050 401 E CA 0.030 56.428 56.400 -0.002 0.000 0.878 401 E CB 1.000 30.703 29.700 0.004 0.000 1.066 401 E HN 0.675 nan 8.360 nan 0.000 0.406 402 T N 3.475 118.017 114.554 -0.020 0.000 2.505 402 T HA -0.244 4.106 4.350 0.000 0.000 0.259 402 T C 1.075 175.753 174.700 -0.037 0.000 1.158 402 T CA 2.237 64.320 62.100 -0.028 0.000 1.190 402 T CB -0.433 68.425 68.868 -0.016 0.000 0.864 402 T HN 0.532 nan 8.240 nan 0.000 0.413 403 D N -0.226 120.158 120.400 -0.026 0.000 2.182 403 D HA -0.052 4.588 4.640 0.000 0.000 0.201 403 D C 2.302 178.584 176.300 -0.029 0.000 0.986 403 D CA 0.723 54.705 54.000 -0.031 0.000 0.847 403 D CB -0.127 40.663 40.800 -0.018 0.000 0.942 403 D HN 0.109 nan 8.370 nan 0.000 0.467 404 R N 0.184 120.678 120.500 -0.011 0.000 2.080 404 R HA -0.112 4.228 4.340 0.000 0.000 0.236 404 R C 2.028 178.341 176.300 0.021 0.000 1.137 404 R CA 1.045 57.154 56.100 0.015 0.000 0.943 404 R CB -0.879 29.442 30.300 0.035 0.000 0.846 404 R HN 0.221 nan 8.270 nan 0.000 0.431 405 L N 0.096 121.307 121.223 -0.019 0.000 1.976 405 L HA -0.061 4.279 4.340 0.000 0.000 0.209 405 L C 1.963 178.768 176.870 -0.108 0.000 1.071 405 L CA 1.734 56.522 54.840 -0.086 0.000 0.746 405 L CB -0.888 41.070 42.059 -0.168 0.000 0.890 405 L HN 0.279 nan 8.230 nan 0.000 0.432 406 L N 0.188 121.329 121.223 -0.138 0.000 2.089 406 L HA -0.248 4.092 4.340 0.000 0.000 0.213 406 L C 2.678 179.397 176.870 -0.253 0.000 1.079 406 L CA 2.039 56.731 54.840 -0.246 0.000 0.758 406 L CB -1.181 40.757 42.059 -0.202 0.000 0.891 406 L HN 0.430 nan 8.230 nan 0.000 0.433 407 A N -0.731 122.018 122.820 -0.118 0.000 1.908 407 A HA -0.240 4.080 4.320 0.000 0.000 0.218 407 A C 2.322 179.900 177.584 -0.011 0.000 1.181 407 A CA 1.887 53.886 52.037 -0.063 0.000 0.627 407 A CB -0.395 18.593 19.000 -0.019 0.000 0.818 407 A HN 0.425 nan 8.150 nan 0.000 0.445 408 K N -0.325 120.095 120.400 0.033 0.000 2.103 408 K HA 0.040 4.360 4.320 0.000 0.000 0.204 408 K C 1.884 178.560 176.600 0.125 0.000 1.052 408 K CA 1.130 57.503 56.287 0.144 0.000 0.945 408 K CB -0.375 32.284 32.500 0.264 0.000 0.722 408 K HN 0.483 nan 8.250 nan 0.000 0.443 409 L N 0.844 122.049 121.223 -0.030 0.000 2.046 409 L HA -0.154 4.186 4.340 0.000 0.000 0.208 409 L C 2.727 179.550 176.870 -0.078 0.000 1.077 409 L CA 1.104 55.909 54.840 -0.058 0.000 0.747 409 L CB -0.882 41.047 42.059 -0.217 0.000 0.896 409 L HN 0.163 nan 8.230 nan 0.000 0.432 410 A N -0.046 122.591 122.820 -0.305 0.000 1.903 410 A HA -0.327 3.993 4.320 0.000 0.000 0.219 410 A C 2.249 179.888 177.584 0.093 0.000 1.191 410 A CA 2.168 54.123 52.037 -0.137 0.000 0.638 410 A CB -1.092 17.819 19.000 -0.148 0.000 0.823 410 A HN 0.506 nan 8.150 nan 0.000 0.451 411 Y N 0.077 120.373 120.300 -0.007 0.000 2.145 411 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 411 Y C 2.356 178.276 175.900 0.033 0.000 1.145 411 Y CA 2.027 60.136 58.100 0.016 0.000 1.148 411 Y CB -0.448 38.017 38.460 0.008 0.000 0.981 411 Y HN 0.302 nan 8.280 nan 0.000 0.507 412 M N -0.485 119.060 119.600 -0.091 0.000 2.080 412 M HA -0.246 4.234 4.480 0.000 0.000 0.260 412 M C 2.323 178.543 176.300 -0.133 0.000 1.068 412 M CA 2.125 57.331 55.300 -0.157 0.000 1.109 412 M CB -0.380 32.256 32.600 0.060 0.000 1.342 412 M HN 0.157 nan 8.290 nan 0.000 0.405 413 R N 0.706 121.224 120.500 0.031 0.000 2.082 413 R HA -0.047 4.293 4.340 0.000 0.000 0.228 413 R C 1.955 178.233 176.300 -0.035 0.000 1.140 413 R CA 2.574 58.703 56.100 0.050 0.000 0.920 413 R CB -1.012 29.422 30.300 0.223 0.000 0.828 413 R HN 0.227 nan 8.270 nan 0.000 0.430 414 S N -0.673 115.025 115.700 -0.004 0.000 2.461 414 S HA 0.133 4.603 4.470 0.000 0.000 0.228 414 S C 1.612 176.153 174.600 -0.097 0.000 1.005 414 S CA 0.629 58.813 58.200 -0.025 0.000 0.942 414 S CB 0.141 63.366 63.200 0.042 0.000 0.776 414 S HN 0.640 nan 8.310 nan 0.000 0.514 415 G N 1.855 110.501 108.800 -0.256 0.000 2.557 415 G HA2 0.104 4.064 3.960 0.000 0.000 0.213 415 G HA3 0.104 4.064 3.960 0.000 0.000 0.213 415 G C 1.061 175.707 174.900 -0.424 0.000 1.221 415 G CA -0.029 44.834 45.100 -0.395 0.000 0.832 415 G HN 0.427 nan 8.290 nan 0.000 0.556 416 L N 1.047 121.900 121.223 -0.616 0.000 2.554 416 L HA 0.266 4.606 4.340 0.000 0.000 0.226 416 L C 1.686 178.396 176.870 -0.266 0.000 1.137 416 L CA 0.351 54.919 54.840 -0.452 0.000 0.863 416 L CB -0.418 41.258 42.059 -0.638 0.000 0.985 416 L HN 0.381 nan 8.230 nan 0.000 0.451 417 G N 0.604 109.280 108.800 -0.207 0.000 2.333 417 G HA2 -0.256 3.704 3.960 0.000 0.000 0.296 417 G HA3 -0.256 3.704 3.960 0.000 0.000 0.296 417 G C 0.101 174.948 174.900 -0.088 0.000 1.059 417 G CA -0.141 44.886 45.100 -0.121 0.000 1.050 417 G HN 0.336 nan 8.290 nan 0.000 0.508 418 C N 0.302 119.559 119.300 -0.072 0.000 2.601 418 C HA 0.337 4.797 4.460 0.000 0.000 0.409 418 C C 1.677 176.631 174.990 -0.060 0.000 1.293 418 C CA -0.251 58.751 59.018 -0.028 0.000 2.101 418 C CB 0.848 28.603 27.740 0.026 0.000 2.639 418 C HN 0.644 nan 8.230 nan 0.000 0.592 419 D N 0.426 120.775 120.400 -0.084 0.000 2.240 419 D HA 0.054 4.694 4.640 0.000 0.000 0.206 419 D C 0.165 176.365 176.300 -0.167 0.000 0.963 419 D CA 1.259 55.175 54.000 -0.141 0.000 0.863 419 D CB 0.429 41.123 40.800 -0.177 0.000 0.973 419 D HN 0.379 nan 8.370 nan 0.000 0.501 420 V N 1.720 121.566 119.914 -0.113 0.000 2.789 420 V HA 0.384 4.504 4.120 0.000 0.000 0.311 420 V C -0.418 175.699 176.094 0.038 0.000 1.073 420 V CA -0.844 61.403 62.300 -0.089 0.000 0.921 420 V CB 3.137 34.895 31.823 -0.109 0.000 1.009 420 V HN -0.095 nan 8.190 nan 0.000 0.426 421 I N 4.653 125.265 120.570 0.070 0.000 2.466 421 I HA 0.464 4.634 4.170 0.000 0.000 0.289 421 I C -0.872 175.335 176.117 0.149 0.000 1.026 421 I CA -0.437 60.942 61.300 0.132 0.000 1.078 421 I CB 2.061 40.162 38.000 0.169 0.000 1.249 421 I HN 0.408 nan 8.210 nan 0.000 0.429 422 I N 6.978 127.646 120.570 0.165 0.000 2.328 422 I HA 0.245 4.415 4.170 0.000 0.000 0.287 422 I C -0.274 175.919 176.117 0.127 0.000 1.012 422 I CA -0.726 60.669 61.300 0.159 0.000 1.195 422 I CB 1.548 39.646 38.000 0.162 0.000 1.350 422 I HN 0.301 nan 8.210 nan 0.000 0.464 423 L N 7.113 128.403 121.223 0.111 0.000 2.264 423 L HA 0.400 4.740 4.340 0.000 0.000 0.287 423 L C -0.193 176.733 176.870 0.093 0.000 1.039 423 L CA 0.003 54.894 54.840 0.085 0.000 0.829 423 L CB 0.638 42.739 42.059 0.070 0.000 1.211 423 L HN 0.370 nan 8.230 nan 0.000 0.427 424 D N 5.147 125.610 120.400 0.104 0.000 2.380 424 D HA 0.236 4.876 4.640 0.000 0.000 0.230 424 D C -0.723 175.708 176.300 0.218 0.000 1.154 424 D CA 0.572 54.649 54.000 0.128 0.000 0.859 424 D CB -0.021 40.854 40.800 0.124 0.000 1.045 424 D HN 0.574 nan 8.370 nan 0.000 0.495 425 H N 3.161 122.271 119.070 0.067 0.000 4.073 425 H HA -0.162 4.394 4.556 0.000 0.000 0.373 425 H C -0.899 174.473 175.328 0.074 0.000 0.989 425 H CA -0.032 56.081 56.048 0.109 0.000 1.163 425 H CB -0.915 28.936 29.762 0.149 0.000 1.313 425 H HN 0.584 nan 8.280 nan 0.000 0.371 426 I N 4.120 124.856 120.570 0.276 0.000 2.889 426 I HA 0.171 4.341 4.170 0.000 0.000 0.315 426 I C 0.136 176.386 176.117 0.221 0.000 1.207 426 I CA 0.391 61.806 61.300 0.191 0.000 1.202 426 I CB -0.143 37.916 38.000 0.099 0.000 1.693 426 I HN 0.388 nan 8.210 nan 0.000 0.538 427 S N 2.275 118.184 115.700 0.348 0.000 2.653 427 S HA 0.388 4.858 4.470 0.000 0.000 0.259 427 S C 0.701 175.331 174.600 0.051 0.000 1.076 427 S CA -0.216 58.114 58.200 0.216 0.000 1.051 427 S CB 0.468 63.891 63.200 0.373 0.000 0.994 427 S HN 0.343 nan 8.310 nan 0.000 0.552 428 I N 3.868 124.424 120.570 -0.023 0.000 2.278 428 I HA 0.086 4.256 4.170 0.000 0.000 0.300 428 I C 1.375 177.465 176.117 -0.046 0.000 1.174 428 I CA -0.333 60.900 61.300 -0.112 0.000 1.347 428 I CB 0.323 38.205 38.000 -0.196 0.000 1.473 428 I HN 0.095 nan 8.210 nan 0.000 0.595 429 V N 3.917 123.813 119.914 -0.029 0.000 2.326 429 V HA 0.070 4.190 4.120 0.000 0.000 0.237 429 V C 1.095 177.173 176.094 -0.026 0.000 1.044 429 V CA 0.234 62.523 62.300 -0.018 0.000 1.035 429 V CB -0.367 31.453 31.823 -0.005 0.000 0.675 429 V HN 0.425 nan 8.190 nan 0.000 0.470 430 V N 0.907 120.805 119.914 -0.026 0.000 5.999 430 V HA -0.080 4.040 4.120 0.000 0.000 0.275 430 V C -0.078 176.007 176.094 -0.014 0.000 0.606 430 V CA 1.008 63.294 62.300 -0.023 0.000 0.836 430 V CB -2.481 29.328 31.823 -0.024 0.000 0.869 430 V HN 1.310 nan 8.190 nan 0.000 0.497 431 S N 1.625 117.319 115.700 -0.011 0.000 2.547 431 S HA 0.793 5.263 4.470 0.000 0.000 0.270 431 S C 0.343 174.940 174.600 -0.005 0.000 1.150 431 S CA 0.236 58.431 58.200 -0.007 0.000 0.850 431 S CB 2.099 65.295 63.200 -0.007 0.000 1.118 431 S HN 2.381 nan 8.310 nan 0.000 0.461 432 A N 2.764 125.582 122.820 -0.003 0.000 1.837 432 A HA -0.034 4.286 4.320 0.000 0.000 0.245 432 A C 0.558 178.140 177.584 -0.003 0.000 1.223 432 A CA 1.064 53.100 52.037 -0.002 0.000 0.759 432 A CB -2.237 16.763 19.000 -0.001 0.000 1.147 432 A HN 1.894 nan 8.150 nan 0.000 0.305 433 S N 0.666 116.363 115.700 -0.004 0.000 2.465 433 S HA 0.555 5.025 4.470 0.000 0.000 0.280 433 S C 1.004 175.602 174.600 -0.003 0.000 1.232 433 S CA 0.215 58.412 58.200 -0.005 0.000 1.066 433 S CB 1.159 64.355 63.200 -0.007 0.000 0.929 433 S HN 2.237 nan 8.310 nan 0.000 0.494 434 G N 2.164 110.962 108.800 -0.003 0.000 3.034 434 G HA2 0.105 4.065 3.960 0.000 0.000 0.222 434 G HA3 0.105 4.065 3.960 0.000 0.000 0.222 434 G C -0.786 174.114 174.900 -0.001 0.000 0.980 434 G CA -0.750 44.349 45.100 -0.002 0.000 1.008 434 G HN 0.652 nan 8.290 nan 0.000 0.632 435 E N 1.445 121.645 120.200 -0.001 0.000 2.361 435 E HA 0.456 4.806 4.350 0.000 0.000 0.270 435 E C 0.417 177.018 176.600 0.001 0.000 0.911 435 E CA -0.349 56.051 56.400 0.001 0.000 0.818 435 E CB 1.614 31.315 29.700 0.002 0.000 1.332 435 E HN 0.542 nan 8.360 nan 0.000 0.402 436 S N 2.756 118.457 115.700 0.001 0.000 2.516 436 S HA -0.166 4.304 4.470 0.000 0.000 0.276 436 S C 0.273 174.875 174.600 0.002 0.000 1.339 436 S CA -0.105 58.096 58.200 0.001 0.000 1.013 436 S CB 0.167 63.367 63.200 0.001 0.000 0.820 436 S HN 0.582 nan 8.310 nan 0.000 0.512 437 D N 1.488 121.890 120.400 0.002 0.000 5.608 437 D HA -0.138 4.502 4.640 0.000 0.000 0.192 437 D C 0.818 177.121 176.300 0.005 0.000 0.974 437 D CA 1.125 55.127 54.000 0.004 0.000 1.048 437 D CB -0.276 40.528 40.800 0.005 0.000 1.155 437 D HN 0.782 nan 8.370 nan 0.000 0.650 438 E N 2.083 122.286 120.200 0.005 0.000 2.501 438 E HA -0.210 4.140 4.350 0.000 0.000 0.203 438 E C 1.703 178.310 176.600 0.011 0.000 1.072 438 E CA 0.396 56.800 56.400 0.007 0.000 0.885 438 E CB 0.130 29.834 29.700 0.006 0.000 0.813 438 E HN 0.446 nan 8.360 nan 0.000 0.556 439 R N 1.039 121.546 120.500 0.011 0.000 2.103 439 R HA -0.155 4.185 4.340 0.000 0.000 0.242 439 R C 2.317 178.625 176.300 0.014 0.000 1.142 439 R CA 1.044 57.153 56.100 0.014 0.000 0.960 439 R CB -0.204 30.104 30.300 0.012 0.000 0.858 439 R HN -0.059 nan 8.270 nan 0.000 0.439 440 K N 0.618 121.025 120.400 0.011 0.000 2.147 440 K HA -0.095 4.225 4.320 0.000 0.000 0.205 440 K C 1.951 178.559 176.600 0.012 0.000 1.049 440 K CA 1.342 57.636 56.287 0.011 0.000 0.936 440 K CB 0.016 32.521 32.500 0.009 0.000 0.722 440 K HN 0.090 nan 8.250 nan 0.000 0.446 441 M N 0.394 120.001 119.600 0.012 0.000 2.066 441 M HA -0.162 4.318 4.480 0.000 0.000 0.259 441 M C 2.384 178.695 176.300 0.017 0.000 1.074 441 M CA 1.116 56.423 55.300 0.012 0.000 1.114 441 M CB -1.327 31.279 32.600 0.009 0.000 1.306 441 M HN 0.058 nan 8.290 nan 0.000 0.411 442 I N 1.420 122.003 120.570 0.021 0.000 2.236 442 I HA -0.325 3.845 4.170 0.000 0.000 0.249 442 I C 1.694 177.827 176.117 0.027 0.000 1.102 442 I CA 1.889 63.206 61.300 0.028 0.000 1.365 442 I CB -0.483 37.536 38.000 0.032 0.000 1.051 442 I HN 0.267 nan 8.210 nan 0.000 0.420 443 D N -0.224 120.190 120.400 0.022 0.000 2.091 443 D HA -0.156 4.484 4.640 0.000 0.000 0.199 443 D C 1.998 178.311 176.300 0.022 0.000 0.980 443 D CA 1.028 55.041 54.000 0.022 0.000 0.831 443 D CB -0.716 40.094 40.800 0.018 0.000 0.987 443 D HN 0.349 nan 8.370 nan 0.000 0.460 444 N N 0.732 119.443 118.700 0.019 0.000 2.120 444 N HA -0.123 4.617 4.740 0.000 0.000 0.188 444 N C 1.906 177.429 175.510 0.023 0.000 1.024 444 N CA 0.414 53.476 53.050 0.019 0.000 0.852 444 N CB -0.222 38.274 38.487 0.014 0.000 1.003 444 N HN 0.089 nan 8.380 nan 0.000 0.424 445 L N 1.071 122.306 121.223 0.022 0.000 1.989 445 L HA -0.124 4.216 4.340 0.000 0.000 0.211 445 L C 2.315 179.207 176.870 0.036 0.000 1.071 445 L CA 1.595 56.450 54.840 0.024 0.000 0.749 445 L CB -0.887 41.184 42.059 0.022 0.000 0.890 445 L HN 0.125 nan 8.230 nan 0.000 0.431 446 M N -0.303 119.320 119.600 0.037 0.000 2.110 446 M HA -0.248 4.232 4.480 0.000 0.000 0.257 446 M C 2.444 178.773 176.300 0.049 0.000 1.071 446 M CA 2.648 57.974 55.300 0.044 0.000 1.096 446 M CB -1.629 30.993 32.600 0.037 0.000 1.300 446 M HN 0.677 nan 8.290 nan 0.000 0.411 447 T N -1.585 112.993 114.554 0.040 0.000 2.685 447 T HA -0.230 4.120 4.350 0.000 0.000 0.268 447 T C 1.851 176.584 174.700 0.054 0.000 1.034 447 T CA 1.884 64.008 62.100 0.041 0.000 1.149 447 T CB -0.402 68.485 68.868 0.032 0.000 0.860 447 T HN 0.391 nan 8.240 nan 0.000 0.449 448 K N 0.491 120.924 120.400 0.055 0.000 2.148 448 K HA 0.198 4.518 4.320 0.000 0.000 0.204 448 K C 2.347 179.020 176.600 0.123 0.000 1.050 448 K CA 0.928 57.256 56.287 0.069 0.000 0.942 448 K CB -0.290 32.234 32.500 0.040 0.000 0.724 448 K HN 0.366 nan 8.250 nan 0.000 0.446 449 L N 0.677 121.971 121.223 0.120 0.000 1.988 449 L HA -0.182 4.158 4.340 0.000 0.000 0.207 449 L C 2.434 179.407 176.870 0.172 0.000 1.071 449 L CA 1.104 56.056 54.840 0.187 0.000 0.744 449 L CB -0.360 41.779 42.059 0.132 0.000 0.893 449 L HN 0.031 nan 8.230 nan 0.000 0.433 450 K N 0.701 121.158 120.400 0.095 0.000 2.103 450 K HA -0.128 4.192 4.320 0.000 0.000 0.207 450 K C 1.858 178.485 176.600 0.045 0.000 1.048 450 K CA 1.677 57.995 56.287 0.052 0.000 0.930 450 K CB -0.826 31.698 32.500 0.040 0.000 0.716 450 K HN 0.253 nan 8.250 nan 0.000 0.444 451 G N -0.202 108.644 108.800 0.076 0.000 2.402 451 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 451 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 451 G C 1.455 176.419 174.900 0.107 0.000 1.162 451 G CA 0.731 45.875 45.100 0.074 0.000 0.777 451 G HN 0.416 nan 8.290 nan 0.000 0.539 452 F N 2.649 122.603 119.950 0.007 0.000 2.134 452 F HA 0.141 4.668 4.527 0.000 0.000 0.299 452 F C 2.590 178.391 175.800 0.001 0.000 1.097 452 F CA 1.005 59.008 58.000 0.006 0.000 1.264 452 F CB -0.516 38.489 39.000 0.009 0.000 1.001 452 F HN 0.228 nan 8.300 nan 0.000 0.479 453 A N 0.546 123.171 122.820 -0.325 0.000 1.841 453 A HA -0.191 4.129 4.320 0.000 0.000 0.214 453 A C 2.314 179.733 177.584 -0.276 0.000 1.195 453 A CA 1.806 53.575 52.037 -0.447 0.000 0.611 453 A CB -0.990 17.886 19.000 -0.207 0.000 0.835 453 A HN 0.430 nan 8.150 nan 0.000 0.443 454 K N 0.338 120.657 120.400 -0.134 0.000 2.074 454 K HA -0.197 4.123 4.320 0.000 0.000 0.209 454 K C 2.285 178.835 176.600 -0.084 0.000 1.048 454 K CA 2.192 58.429 56.287 -0.083 0.000 0.926 454 K CB -0.200 32.281 32.500 -0.032 0.000 0.713 454 K HN 0.645 nan 8.250 nan 0.000 0.444 455 S N -0.856 114.798 115.700 -0.076 0.000 2.395 455 S HA -0.118 4.352 4.470 0.000 0.000 0.225 455 S C 2.079 176.634 174.600 -0.075 0.000 1.027 455 S CA 1.305 59.476 58.200 -0.047 0.000 0.965 455 S CB -0.683 62.519 63.200 0.004 0.000 0.812 455 S HN 0.531 nan 8.310 nan 0.000 0.482 456 T N -2.141 112.320 114.554 -0.155 0.000 3.014 456 T HA 0.402 4.752 4.350 0.000 0.000 0.263 456 T C 1.773 176.373 174.700 -0.167 0.000 1.078 456 T CA 0.951 62.958 62.100 -0.156 0.000 1.135 456 T CB -0.702 68.022 68.868 -0.240 0.000 0.895 456 T HN 1.275 nan 8.240 nan 0.000 0.480 457 G N 0.563 109.241 108.800 -0.202 0.000 2.157 457 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 457 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 457 G C 0.134 174.915 174.900 -0.199 0.000 0.979 457 G CA 0.050 45.050 45.100 -0.167 0.000 0.650 457 G HN 0.841 nan 8.290 nan 0.000 0.529 458 V N 0.605 120.357 119.914 -0.270 0.000 2.775 458 V HA 0.567 4.687 4.120 0.000 0.000 0.299 458 V C 1.011 176.964 176.094 -0.236 0.000 1.062 458 V CA -0.318 61.832 62.300 -0.250 0.000 1.063 458 V CB 1.652 33.307 31.823 -0.281 0.000 0.994 458 V HN 0.415 nan 8.190 nan 0.000 0.483 459 V N 7.217 127.002 119.914 -0.215 0.000 2.530 459 V HA 0.284 4.404 4.120 0.000 0.000 0.282 459 V C -0.045 175.972 176.094 -0.128 0.000 1.048 459 V CA -0.240 61.934 62.300 -0.209 0.000 0.997 459 V CB 1.197 32.822 31.823 -0.331 0.000 0.987 459 V HN 0.661 nan 8.190 nan 0.000 0.477 460 L N 6.722 127.903 121.223 -0.070 0.000 2.342 460 L HA 0.573 4.913 4.340 0.000 0.000 0.276 460 L C -0.493 176.419 176.870 0.070 0.000 0.997 460 L CA 0.072 54.921 54.840 0.015 0.000 0.838 460 L CB 1.768 43.841 42.059 0.023 0.000 1.224 460 L HN 0.433 nan 8.230 nan 0.000 0.416 461 V N 6.013 126.000 119.914 0.121 0.000 2.350 461 V HA 0.529 4.649 4.120 0.000 0.000 0.276 461 V C -0.221 175.955 176.094 0.138 0.000 1.028 461 V CA -0.578 61.826 62.300 0.173 0.000 0.860 461 V CB 1.533 33.522 31.823 0.276 0.000 0.990 461 V HN 0.481 nan 8.190 nan 0.000 0.453 462 V N 6.417 126.397 119.914 0.111 0.000 2.628 462 V HA 0.543 4.663 4.120 0.000 0.000 0.306 462 V C -0.079 176.045 176.094 0.050 0.000 1.045 462 V CA -0.560 61.788 62.300 0.081 0.000 0.905 462 V CB 2.170 34.034 31.823 0.069 0.000 0.997 462 V HN 0.646 nan 8.190 nan 0.000 0.436 463 I N 3.899 124.484 120.570 0.024 0.000 2.525 463 I HA 0.697 4.867 4.170 0.000 0.000 0.301 463 I C -0.118 175.938 176.117 -0.103 0.000 0.992 463 I CA -0.368 60.899 61.300 -0.055 0.000 1.162 463 I CB 1.739 39.694 38.000 -0.075 0.000 1.332 463 I HN 0.882 nan 8.210 nan 0.000 0.458 464 C N 3.028 122.211 119.300 -0.194 0.000 3.173 464 C HA 0.582 5.042 4.460 0.000 0.000 0.310 464 C C -0.413 174.387 174.990 -0.316 0.000 1.306 464 C CA -0.777 58.139 59.018 -0.171 0.000 1.426 464 C CB 1.854 29.561 27.740 -0.053 0.000 1.800 464 C HN 0.764 nan 8.230 nan 0.000 0.470 465 H N 0.103 119.057 119.070 -0.194 0.000 2.523 465 H HA 0.646 5.202 4.556 0.000 0.000 0.345 465 H C -0.525 174.750 175.328 -0.090 0.000 1.261 465 H CA -0.292 55.662 56.048 -0.156 0.000 1.343 465 H CB 1.284 30.952 29.762 -0.156 0.000 1.650 465 H HN 0.569 nan 8.280 nan 0.000 0.591 466 L N 1.041 122.298 121.223 0.057 0.000 2.334 466 L HA 0.324 4.664 4.340 0.000 0.000 0.275 466 L C 0.378 177.321 176.870 0.123 0.000 1.036 466 L CA -0.827 54.043 54.840 0.049 0.000 0.807 466 L CB 1.286 43.312 42.059 -0.055 0.000 1.231 466 L HN 0.325 nan 8.230 nan 0.000 0.438 467 K N 1.576 122.048 120.400 0.119 0.000 2.355 467 K HA 0.030 4.350 4.320 0.000 0.000 0.270 467 K C 0.081 176.748 176.600 0.112 0.000 1.003 467 K CA -0.112 56.230 56.287 0.092 0.000 0.957 467 K CB 0.370 32.909 32.500 0.065 0.000 0.939 467 K HN 0.460 nan 8.250 nan 0.000 0.482 468 N N 4.339 123.074 118.700 0.058 0.000 2.439 468 N HA 0.034 4.774 4.740 0.000 0.000 0.243 468 N C -1.521 173.972 175.510 -0.028 0.000 1.088 468 N CA -1.412 51.649 53.050 0.019 0.000 0.940 468 N CB 0.865 39.361 38.487 0.015 0.000 1.180 468 N HN 0.432 nan 8.380 nan 0.000 0.505 469 P HA -0.152 nan 4.420 nan 0.000 0.216 469 P C -0.155 177.102 177.300 -0.070 0.000 1.154 469 P CA 1.070 64.110 63.100 -0.100 0.000 0.865 469 P CB 0.069 31.647 31.700 -0.203 0.000 0.789 470 D N -0.107 120.248 120.400 -0.075 0.000 2.745 470 D HA -0.159 4.481 4.640 0.000 0.000 0.225 470 D C 0.249 176.525 176.300 -0.040 0.000 1.212 470 D CA 1.103 55.074 54.000 -0.049 0.000 0.632 470 D CB -0.831 39.951 40.800 -0.030 0.000 0.994 470 D HN 0.183 nan 8.370 nan 0.000 0.407 471 K N 0.127 120.498 120.400 -0.049 0.000 2.911 471 K HA 0.450 4.770 4.320 0.000 0.000 0.239 471 K C 0.032 176.607 176.600 -0.041 0.000 1.371 471 K CA 0.332 56.597 56.287 -0.036 0.000 0.872 471 K CB -0.184 32.299 32.500 -0.029 0.000 1.322 471 K HN 0.323 nan 8.250 nan 0.000 0.527 472 G N 2.070 110.847 108.800 -0.039 0.000 2.233 472 G HA2 -0.019 3.941 3.960 0.000 0.000 0.162 472 G HA3 -0.019 3.941 3.960 0.000 0.000 0.162 472 G C -1.767 173.109 174.900 -0.041 0.000 1.327 472 G CA -0.724 44.354 45.100 -0.036 0.000 1.187 472 G HN 0.083 nan 8.290 nan 0.000 0.479 473 K N 0.629 121.002 120.400 -0.045 0.000 2.426 473 K HA 0.848 5.168 4.320 0.000 0.000 0.254 473 K C -0.267 176.293 176.600 -0.067 0.000 0.936 473 K CA 0.118 56.380 56.287 -0.042 0.000 0.801 473 K CB 1.587 34.075 32.500 -0.020 0.000 1.139 473 K HN 1.369 nan 8.250 nan 0.000 0.424 474 A N 1.455 124.221 122.820 -0.090 0.000 2.527 474 A HA 0.583 4.903 4.320 0.000 0.000 0.293 474 A C 0.321 177.864 177.584 -0.068 0.000 1.117 474 A CA -0.510 51.429 52.037 -0.163 0.000 0.723 474 A CB 0.498 19.272 19.000 -0.377 0.000 1.313 474 A HN 0.971 nan 8.150 nan 0.000 0.411 475 H N 0.224 119.288 119.070 -0.009 0.000 1.453 475 H HA -0.320 4.236 4.556 0.000 0.000 0.090 475 H C 1.369 176.688 175.328 -0.015 0.000 1.310 475 H CA 1.968 58.007 56.048 -0.015 0.000 1.901 475 H CB -0.383 29.370 29.762 -0.016 0.000 2.257 475 H HN 0.772 nan 8.280 nan 0.000 0.961 476 E N 1.472 121.750 120.200 0.129 0.000 2.333 476 E HA -0.160 4.190 4.350 0.000 0.000 0.200 476 E C 0.823 177.448 176.600 0.041 0.000 1.010 476 E CA 1.429 57.867 56.400 0.063 0.000 0.841 476 E CB -0.251 29.476 29.700 0.046 0.000 0.757 476 E HN 0.720 nan 8.360 nan 0.000 0.508 477 E N -0.056 120.169 120.200 0.042 0.000 2.651 477 E HA 0.345 4.695 4.350 0.000 0.000 0.208 477 E C 0.638 177.257 176.600 0.032 0.000 0.997 477 E CA 0.118 56.534 56.400 0.027 0.000 1.020 477 E CB 0.821 30.530 29.700 0.014 0.000 1.052 477 E HN 0.281 nan 8.360 nan 0.000 0.465 478 G N 2.558 111.385 108.800 0.046 0.000 2.709 478 G HA2 -0.309 3.651 3.960 0.000 0.000 0.228 478 G HA3 -0.309 3.651 3.960 0.000 0.000 0.228 478 G C -0.566 174.377 174.900 0.072 0.000 1.215 478 G CA -0.468 44.661 45.100 0.047 0.000 1.003 478 G HN 0.342 nan 8.290 nan 0.000 0.584 479 R N 0.010 120.545 120.500 0.058 0.000 1.558 479 R HA -0.116 4.224 4.340 0.000 0.000 0.397 479 R C -2.526 173.831 176.300 0.094 0.000 1.289 479 R CA 0.800 56.939 56.100 0.065 0.000 1.129 479 R CB -1.148 29.181 30.300 0.048 0.000 3.317 479 R HN 0.700 nan 8.270 nan 0.000 0.487 480 P HA 0.026 nan 4.420 nan 0.000 0.268 480 P C 0.054 177.392 177.300 0.063 0.000 1.205 480 P CA -0.196 62.926 63.100 0.038 0.000 0.771 480 P CB 1.036 32.747 31.700 0.019 0.000 0.858 481 V N 2.132 122.054 119.914 0.013 0.000 2.546 481 V HA 0.430 4.550 4.120 0.000 0.000 0.284 481 V C 0.090 176.185 176.094 0.000 0.000 1.050 481 V CA -0.088 62.219 62.300 0.011 0.000 0.981 481 V CB 0.897 32.635 31.823 -0.143 0.000 0.990 481 V HN 0.775 nan 8.190 nan 0.000 0.474 482 S N 5.897 121.614 115.700 0.029 0.000 2.549 482 S HA 0.483 4.953 4.470 0.000 0.000 0.297 482 S C 0.979 175.580 174.600 0.002 0.000 1.115 482 S CA -0.742 57.464 58.200 0.010 0.000 1.059 482 S CB 1.426 64.638 63.200 0.020 0.000 1.046 482 S HN 0.762 nan 8.310 nan 0.000 0.506 483 I N 2.012 122.578 120.570 -0.007 0.000 2.300 483 I HA -0.251 3.919 4.170 0.000 0.000 0.252 483 I C 2.799 178.917 176.117 0.002 0.000 1.119 483 I CA 1.889 63.184 61.300 -0.008 0.000 1.384 483 I CB -1.109 36.887 38.000 -0.007 0.000 1.062 483 I HN 0.958 nan 8.210 nan 0.000 0.426 484 T N -2.309 112.250 114.554 0.009 0.000 2.821 484 T HA -0.168 4.182 4.350 0.000 0.000 0.267 484 T C 1.498 176.212 174.700 0.023 0.000 1.046 484 T CA 1.315 63.423 62.100 0.014 0.000 1.139 484 T CB -0.409 68.467 68.868 0.014 0.000 0.871 484 T HN 0.199 nan 8.240 nan 0.000 0.454 485 D N 1.498 121.919 120.400 0.035 0.000 2.228 485 D HA 0.019 4.659 4.640 0.000 0.000 0.203 485 D C 0.742 177.070 176.300 0.046 0.000 0.988 485 D CA 0.370 54.407 54.000 0.063 0.000 0.864 485 D CB -0.687 40.184 40.800 0.117 0.000 0.928 485 D HN 0.456 nan 8.370 nan 0.000 0.469 486 L N 1.659 122.891 121.223 0.015 0.000 2.578 486 L HA -0.059 4.281 4.340 0.000 0.000 0.279 486 L C 1.363 178.245 176.870 0.020 0.000 1.227 486 L CA 0.163 55.005 54.840 0.004 0.000 0.900 486 L CB 0.326 42.380 42.059 -0.008 0.000 1.144 486 L HN -0.071 nan 8.230 nan 0.000 0.496 487 R N 2.208 122.724 120.500 0.027 0.000 2.861 487 R HA 0.210 4.550 4.340 0.000 0.000 0.268 487 R C 0.385 176.703 176.300 0.031 0.000 1.027 487 R CA 0.752 56.875 56.100 0.038 0.000 1.163 487 R CB 0.359 30.694 30.300 0.057 0.000 1.060 487 R HN 0.903 nan 8.270 nan 0.000 0.483 488 G N 1.036 109.855 108.800 0.032 0.000 3.138 488 G HA2 -0.243 3.717 3.960 0.000 0.000 0.685 488 G HA3 -0.243 3.717 3.960 0.000 0.000 0.685 488 G C -0.454 174.459 174.900 0.022 0.000 0.995 488 G CA -0.317 44.800 45.100 0.028 0.000 0.849 488 G HN 0.508 nan 8.290 nan 0.000 0.537 489 S N 1.540 117.252 115.700 0.019 0.000 2.714 489 S HA 0.358 4.828 4.470 0.000 0.000 0.318 489 S C 1.756 176.365 174.600 0.015 0.000 1.219 489 S CA 0.748 58.958 58.200 0.016 0.000 1.175 489 S CB 0.604 63.812 63.200 0.014 0.000 0.961 489 S HN 2.192 nan 8.310 nan 0.000 0.518 490 G N 3.055 111.864 108.800 0.014 0.000 1.912 490 G HA2 -0.106 3.854 3.960 0.000 0.000 0.243 490 G HA3 -0.106 3.854 3.960 0.000 0.000 0.243 490 G C 0.881 175.789 174.900 0.014 0.000 0.677 490 G CA 0.414 45.522 45.100 0.013 0.000 0.900 490 G HN 0.883 nan 8.290 nan 0.000 0.397 491 A N 0.160 122.990 122.820 0.016 0.000 2.035 491 A HA 0.343 4.663 4.320 0.000 0.000 0.208 491 A C 2.162 179.758 177.584 0.020 0.000 1.206 491 A CA 1.197 53.245 52.037 0.018 0.000 0.773 491 A CB 0.032 19.044 19.000 0.019 0.000 0.878 491 A HN 0.680 nan 8.150 nan 0.000 0.469 492 L N 0.034 121.269 121.223 0.020 0.000 2.240 492 L HA 0.154 4.494 4.340 0.000 0.000 0.211 492 L C 2.067 178.947 176.870 0.017 0.000 1.106 492 L CA 1.728 56.580 54.840 0.021 0.000 0.793 492 L CB -1.244 40.828 42.059 0.021 0.000 0.927 492 L HN 0.482 nan 8.230 nan 0.000 0.446 493 R N 0.189 120.696 120.500 0.013 0.000 2.293 493 R HA -0.094 4.246 4.340 0.000 0.000 0.219 493 R C 1.630 177.938 176.300 0.013 0.000 1.091 493 R CA 1.407 57.512 56.100 0.009 0.000 1.004 493 R CB -0.236 30.069 30.300 0.007 0.000 0.865 493 R HN 0.588 nan 8.270 nan 0.000 0.469 494 Q N -0.706 119.103 119.800 0.016 0.000 2.431 494 Q HA 0.134 4.474 4.340 0.000 0.000 0.244 494 Q C 1.451 177.464 176.000 0.021 0.000 0.880 494 Q CA -0.229 55.584 55.803 0.017 0.000 0.954 494 Q CB 0.479 29.226 28.738 0.015 0.000 1.105 494 Q HN 0.186 nan 8.270 nan 0.000 0.558 495 L N 1.087 122.324 121.223 0.023 0.000 2.179 495 L HA 0.075 4.415 4.340 0.000 0.000 0.208 495 L C 1.181 178.069 176.870 0.030 0.000 1.096 495 L CA 1.029 55.885 54.840 0.027 0.000 0.779 495 L CB -0.719 41.358 42.059 0.030 0.000 0.922 495 L HN 0.072 nan 8.230 nan 0.000 0.443 496 S N -0.860 114.858 115.700 0.030 0.000 2.565 496 S HA 0.136 4.606 4.470 0.000 0.000 0.276 496 S C 0.716 175.338 174.600 0.037 0.000 1.326 496 S CA -0.686 57.534 58.200 0.033 0.000 1.045 496 S CB 1.300 64.519 63.200 0.031 0.000 0.918 496 S HN 0.177 nan 8.310 nan 0.000 0.505 497 D N 1.640 122.066 120.400 0.044 0.000 2.183 497 D HA 0.073 4.713 4.640 0.000 0.000 0.205 497 D C 0.255 176.594 176.300 0.065 0.000 0.962 497 D CA 1.083 55.117 54.000 0.056 0.000 0.849 497 D CB 0.097 40.932 40.800 0.059 0.000 0.978 497 D HN 0.571 nan 8.370 nan 0.000 0.488 498 T N 0.468 115.060 114.554 0.063 0.000 2.906 498 T HA 0.598 4.948 4.350 0.000 0.000 0.295 498 T C -0.325 174.394 174.700 0.032 0.000 1.061 498 T CA -0.562 61.573 62.100 0.059 0.000 1.000 498 T CB 2.437 71.362 68.868 0.095 0.000 1.103 498 T HN -0.156 nan 8.240 nan 0.000 0.486 499 I N 3.294 123.861 120.570 -0.004 0.000 2.497 499 I HA 0.356 4.526 4.170 0.000 0.000 0.284 499 I C -1.078 174.987 176.117 -0.087 0.000 1.060 499 I CA -0.838 60.442 61.300 -0.034 0.000 1.071 499 I CB 1.605 39.585 38.000 -0.033 0.000 1.216 499 I HN 0.372 nan 8.210 nan 0.000 0.442 500 I N 4.871 125.367 120.570 -0.122 0.000 2.359 500 I HA 0.661 4.831 4.170 0.000 0.000 0.294 500 I C 0.419 176.387 176.117 -0.248 0.000 0.987 500 I CA -0.475 60.688 61.300 -0.228 0.000 1.225 500 I CB 1.517 39.327 38.000 -0.318 0.000 1.366 500 I HN 0.578 nan 8.210 nan 0.000 0.466 501 A N 6.913 129.570 122.820 -0.272 0.000 2.393 501 A HA 0.845 5.165 4.320 0.000 0.000 0.306 501 A C -1.208 176.195 177.584 -0.302 0.000 1.050 501 A CA -0.473 51.407 52.037 -0.260 0.000 0.724 501 A CB 1.458 20.340 19.000 -0.196 0.000 1.248 501 A HN 0.498 nan 8.150 nan 0.000 0.424 502 L N 1.455 122.497 121.223 -0.301 0.000 2.329 502 L HA 0.601 4.941 4.340 0.000 0.000 0.279 502 L C 0.001 176.749 176.870 -0.203 0.000 1.014 502 L CA 0.168 54.840 54.840 -0.281 0.000 0.814 502 L CB 1.779 43.653 42.059 -0.309 0.000 1.257 502 L HN 0.790 nan 8.230 nan 0.000 0.424 503 E N 3.191 123.297 120.200 -0.156 0.000 2.248 503 E HA 0.804 5.154 4.350 0.000 0.000 0.267 503 E C -0.995 175.573 176.600 -0.054 0.000 0.877 503 E CA -0.945 55.398 56.400 -0.095 0.000 0.759 503 E CB 2.806 32.467 29.700 -0.066 0.000 1.182 503 E HN 0.527 nan 8.360 nan 0.000 0.418 504 R N 1.364 121.845 120.500 -0.032 0.000 2.712 504 R HA 0.332 4.672 4.340 0.000 0.000 0.272 504 R C -1.620 174.680 176.300 0.001 0.000 1.032 504 R CA -0.858 55.233 56.100 -0.014 0.000 0.874 504 R CB 1.110 31.394 30.300 -0.026 0.000 1.256 504 R HN 0.500 nan 8.270 nan 0.000 0.468 505 N N 1.622 120.324 118.700 0.003 0.000 2.936 505 N HA 0.016 4.756 4.740 0.000 0.000 0.243 505 N C 0.468 175.984 175.510 0.010 0.000 1.149 505 N CA -0.442 52.615 53.050 0.011 0.000 0.914 505 N CB 0.995 39.489 38.487 0.012 0.000 1.179 505 N HN 0.704 nan 8.380 nan 0.000 0.502 506 Q N 0.741 120.548 119.800 0.012 0.000 2.297 506 Q HA -0.198 4.143 4.340 0.000 0.000 0.208 506 Q C 0.153 176.165 176.000 0.018 0.000 0.981 506 Q CA 1.242 57.056 55.803 0.017 0.000 0.876 506 Q CB -0.108 28.640 28.738 0.017 0.000 0.921 506 Q HN 0.477 nan 8.270 nan 0.000 0.446 507 Q N 0.597 120.407 119.800 0.016 0.000 2.819 507 Q HA 0.390 4.730 4.340 0.000 0.000 0.392 507 Q C -0.505 175.503 176.000 0.013 0.000 1.088 507 Q CA 0.006 55.818 55.803 0.015 0.000 1.062 507 Q CB 1.085 29.832 28.738 0.015 0.000 1.369 507 Q HN 0.442 nan 8.270 nan 0.000 0.434 508 G N -1.181 107.626 108.800 0.011 0.000 3.137 508 G HA2 0.128 4.088 3.960 0.000 0.000 0.196 508 G HA3 0.128 4.088 3.960 0.000 0.000 0.196 508 G C -0.147 174.757 174.900 0.006 0.000 1.135 508 G CA -0.306 44.799 45.100 0.009 0.000 0.803 508 G HN 0.174 nan 8.290 nan 0.000 0.619 509 D N -0.088 120.313 120.400 0.002 0.000 2.202 509 D HA 0.076 4.716 4.640 0.000 0.000 0.214 509 D C 1.000 177.294 176.300 -0.010 0.000 0.967 509 D CA 0.948 54.947 54.000 -0.001 0.000 0.871 509 D CB 0.204 41.005 40.800 0.002 0.000 1.020 509 D HN 0.153 nan 8.370 nan 0.000 0.474 510 M N 1.410 120.992 119.600 -0.030 0.000 2.741 510 M HA 0.238 4.718 4.480 0.000 0.000 0.283 510 M C -2.128 174.154 176.300 -0.031 0.000 1.176 510 M CA -1.633 53.639 55.300 -0.046 0.000 1.139 510 M CB 1.854 34.385 32.600 -0.114 0.000 1.234 510 M HN -0.257 nan 8.290 nan 0.000 0.497 511 P HA -0.105 nan 4.420 nan 0.000 0.220 511 P C 0.188 177.511 177.300 0.038 0.000 1.148 511 P CA 1.325 64.436 63.100 0.018 0.000 0.803 511 P CB 0.003 31.723 31.700 0.033 0.000 0.782 512 N N -1.304 117.426 118.700 0.050 0.000 2.280 512 N HA 0.085 4.825 4.740 0.000 0.000 0.192 512 N C 0.054 175.602 175.510 0.064 0.000 1.109 512 N CA -0.071 53.041 53.050 0.104 0.000 0.855 512 N CB -0.513 38.051 38.487 0.129 0.000 0.974 512 N HN 0.099 nan 8.380 nan 0.000 0.482 513 L N 1.186 122.404 121.223 -0.009 0.000 2.260 513 L HA 0.481 4.821 4.340 0.000 0.000 0.289 513 L C -0.549 176.317 176.870 -0.006 0.000 1.057 513 L CA -0.801 54.006 54.840 -0.054 0.000 0.811 513 L CB 0.939 42.860 42.059 -0.231 0.000 1.184 513 L HN -0.037 nan 8.230 nan 0.000 0.429 514 V N 7.036 126.980 119.914 0.050 0.000 2.604 514 V HA 0.550 4.670 4.120 0.000 0.000 0.305 514 V C -1.032 175.092 176.094 0.051 0.000 1.043 514 V CA -0.800 61.516 62.300 0.027 0.000 0.888 514 V CB 1.966 33.776 31.823 -0.022 0.000 0.995 514 V HN 0.836 nan 8.190 nan 0.000 0.429 515 L N 6.877 128.072 121.223 -0.046 0.000 2.309 515 L HA 0.760 5.100 4.340 0.000 0.000 0.282 515 L C -1.028 175.651 176.870 -0.318 0.000 1.036 515 L CA -0.428 54.228 54.840 -0.306 0.000 0.806 515 L CB 1.866 43.765 42.059 -0.266 0.000 1.220 515 L HN 0.573 nan 8.230 nan 0.000 0.429 516 V N 5.511 125.189 119.914 -0.395 0.000 2.370 516 V HA 0.495 4.615 4.120 0.000 0.000 0.279 516 V C -0.024 175.889 176.094 -0.302 0.000 1.029 516 V CA -0.530 61.566 62.300 -0.340 0.000 0.870 516 V CB 1.177 32.811 31.823 -0.315 0.000 0.984 516 V HN 0.799 nan 8.190 nan 0.000 0.451 517 R N 4.215 124.560 120.500 -0.259 0.000 2.437 517 R HA 0.581 4.921 4.340 0.000 0.000 0.310 517 R C -1.387 174.810 176.300 -0.172 0.000 0.955 517 R CA -0.873 55.111 56.100 -0.192 0.000 0.851 517 R CB 1.401 31.608 30.300 -0.155 0.000 1.161 517 R HN 0.565 nan 8.270 nan 0.000 0.446 518 I N 6.020 126.511 120.570 -0.132 0.000 2.269 518 I HA 0.046 4.216 4.170 0.000 0.000 0.293 518 I C 0.839 176.912 176.117 -0.073 0.000 1.106 518 I CA -0.153 61.083 61.300 -0.106 0.000 1.248 518 I CB 1.183 39.137 38.000 -0.077 0.000 1.444 518 I HN 0.749 nan 8.210 nan 0.000 0.497 519 L N 5.421 126.598 121.223 -0.076 0.000 2.201 519 L HA 0.057 4.397 4.340 0.000 0.000 0.212 519 L C 0.914 177.765 176.870 -0.031 0.000 1.105 519 L CA 1.273 56.081 54.840 -0.053 0.000 0.775 519 L CB -0.540 41.483 42.059 -0.059 0.000 0.913 519 L HN 0.611 nan 8.230 nan 0.000 0.440 520 K N -1.802 118.583 120.400 -0.025 0.000 2.578 520 K HA 0.403 4.723 4.320 0.000 0.000 0.269 520 K C -1.938 174.671 176.600 0.014 0.000 0.941 520 K CA -0.680 55.606 56.287 -0.002 0.000 0.847 520 K CB 1.459 33.961 32.500 0.002 0.000 1.397 520 K HN -0.191 nan 8.250 nan 0.000 0.422 521 C N 5.074 124.395 119.300 0.036 0.000 3.044 521 C HA 0.371 4.831 4.460 0.000 0.000 0.382 521 C C 1.120 176.162 174.990 0.087 0.000 1.071 521 C CA -0.596 58.465 59.018 0.071 0.000 1.296 521 C CB 0.786 28.574 27.740 0.080 0.000 1.730 521 C HN 1.150 nan 8.230 nan 0.000 0.513 522 R N 2.147 122.708 120.500 0.101 0.000 2.075 522 R HA -0.090 4.250 4.340 0.000 0.000 0.230 522 R C 1.812 178.192 176.300 0.134 0.000 1.140 522 R CA 2.280 58.439 56.100 0.098 0.000 0.928 522 R CB -0.494 29.866 30.300 0.099 0.000 0.834 522 R HN 0.785 nan 8.270 nan 0.000 0.429 523 F N 1.069 121.032 119.950 0.022 0.000 2.048 523 F HA -0.361 4.166 4.527 0.000 0.000 0.296 523 F C 2.567 178.380 175.800 0.022 0.000 1.109 523 F CA 2.767 60.781 58.000 0.023 0.000 1.214 523 F CB -0.547 38.470 39.000 0.028 0.000 0.963 523 F HN 0.282 nan 8.300 nan 0.000 0.491 524 T N -3.538 111.142 114.554 0.210 0.000 3.040 524 T HA 0.315 4.665 4.350 0.000 0.000 0.252 524 T C 1.852 176.569 174.700 0.029 0.000 1.064 524 T CA 0.806 62.958 62.100 0.087 0.000 1.110 524 T CB -0.068 68.904 68.868 0.173 0.000 0.921 524 T HN 0.787 nan 8.240 nan 0.000 0.480 525 G N 1.513 110.340 108.800 0.045 0.000 2.184 525 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 525 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 525 G C -0.087 174.825 174.900 0.021 0.000 0.975 525 G CA 0.305 45.418 45.100 0.021 0.000 0.642 525 G HN 0.729 nan 8.290 nan 0.000 0.536 526 D N 1.891 122.312 120.400 0.034 0.000 2.374 526 D HA 0.494 5.134 4.640 0.000 0.000 0.240 526 D C 1.187 177.499 176.300 0.019 0.000 1.229 526 D CA 0.831 54.847 54.000 0.027 0.000 0.895 526 D CB 0.268 41.091 40.800 0.040 0.000 1.046 526 D HN 0.478 nan 8.370 nan 0.000 0.498 527 T N 0.151 114.709 114.554 0.007 0.000 2.870 527 T HA 0.854 5.204 4.350 0.000 0.000 0.277 527 T C 0.656 175.347 174.700 -0.015 0.000 1.000 527 T CA -0.124 61.972 62.100 -0.007 0.000 0.982 527 T CB 1.479 70.342 68.868 -0.008 0.000 1.249 527 T HN 0.583 nan 8.240 nan 0.000 0.589 528 G N -0.144 108.638 108.800 -0.029 0.000 2.566 528 G HA2 0.001 3.961 3.960 0.000 0.000 0.599 528 G HA3 0.001 3.961 3.960 0.000 0.000 0.599 528 G C -0.624 174.239 174.900 -0.061 0.000 1.292 528 G CA -0.656 44.423 45.100 -0.035 0.000 0.922 528 G HN 1.031 nan 8.290 nan 0.000 0.514 529 I N 1.858 122.389 120.570 -0.065 0.000 2.664 529 I HA 0.253 4.423 4.170 0.000 0.000 0.284 529 I C 1.814 177.867 176.117 -0.107 0.000 1.154 529 I CA 0.590 61.822 61.300 -0.113 0.000 1.402 529 I CB 0.801 38.741 38.000 -0.100 0.000 1.395 529 I HN 0.887 nan 8.210 nan 0.000 0.545 530 A N 5.604 128.336 122.820 -0.147 0.000 1.843 530 A HA 0.430 4.750 4.320 0.000 0.000 0.213 530 A C 1.147 178.677 177.584 -0.090 0.000 1.202 530 A CA 1.296 53.271 52.037 -0.104 0.000 0.607 530 A CB -0.274 18.654 19.000 -0.121 0.000 0.847 530 A HN 0.863 nan 8.150 nan 0.000 0.445 531 G N -3.438 105.245 108.800 -0.194 0.000 2.364 531 G HA2 0.471 4.431 3.960 0.000 0.000 0.286 531 G HA3 0.471 4.431 3.960 0.000 0.000 0.286 531 G C -1.468 173.222 174.900 -0.351 0.000 1.241 531 G CA -0.419 44.612 45.100 -0.115 0.000 0.887 531 G HN 0.240 nan 8.290 nan 0.000 0.484 532 Y N -0.911 119.424 120.300 0.060 0.000 2.665 532 Y HA 0.887 5.437 4.550 0.000 0.000 0.336 532 Y C 0.532 176.464 175.900 0.054 0.000 1.085 532 Y CA -0.945 57.186 58.100 0.051 0.000 1.096 532 Y CB 2.257 40.771 38.460 0.089 0.000 1.301 532 Y HN 0.537 nan 8.280 nan 0.000 0.493 533 M N 0.363 120.094 119.600 0.218 0.000 2.578 533 M HA 0.393 4.873 4.480 0.000 0.000 0.276 533 M C -1.794 174.591 176.300 0.142 0.000 1.245 533 M CA -0.739 54.660 55.300 0.165 0.000 0.871 533 M CB 3.328 36.019 32.600 0.152 0.000 1.722 533 M HN 0.579 nan 8.290 nan 0.000 0.473 534 E N 0.919 121.205 120.200 0.143 0.000 2.234 534 E HA 0.343 4.693 4.350 0.000 0.000 0.266 534 E C -1.928 174.792 176.600 0.200 0.000 0.877 534 E CA -0.723 55.755 56.400 0.130 0.000 0.758 534 E CB 2.972 32.718 29.700 0.077 0.000 1.170 534 E HN 0.450 nan 8.360 nan 0.000 0.415 535 Y N 2.828 123.155 120.300 0.046 0.000 2.359 535 Y HA 0.093 4.643 4.550 0.000 0.000 0.334 535 Y C -0.151 175.782 175.900 0.056 0.000 1.058 535 Y CA -0.519 57.616 58.100 0.057 0.000 1.244 535 Y CB 0.408 38.890 38.460 0.037 0.000 1.187 535 Y HN 0.474 nan 8.280 nan 0.000 0.510 536 N N 5.496 123.996 118.700 -0.334 0.000 2.485 536 N HA 0.142 4.882 4.740 0.000 0.000 0.243 536 N C 0.408 175.574 175.510 -0.574 0.000 0.987 536 N CA -0.397 52.468 53.050 -0.309 0.000 0.940 536 N CB 0.566 38.978 38.487 -0.125 0.000 1.122 536 N HN 0.689 nan 8.380 nan 0.000 0.509 537 K N 1.356 121.478 120.400 -0.464 0.000 2.281 537 K HA -0.145 4.175 4.320 0.000 0.000 0.203 537 K C 1.092 177.577 176.600 -0.192 0.000 1.046 537 K CA 0.852 56.924 56.287 -0.358 0.000 0.938 537 K CB 0.214 32.627 32.500 -0.144 0.000 0.737 537 K HN 0.610 nan 8.250 nan 0.000 0.458 538 E N 0.158 120.270 120.200 -0.147 0.000 2.004 538 E HA -0.113 4.237 4.350 0.000 0.000 0.192 538 E C 2.237 178.806 176.600 -0.051 0.000 0.987 538 E CA 1.920 58.275 56.400 -0.074 0.000 0.822 538 E CB -0.503 29.160 29.700 -0.062 0.000 0.779 538 E HN 0.387 nan 8.360 nan 0.000 0.458 539 T N -2.189 112.335 114.554 -0.050 0.000 3.035 539 T HA 0.049 4.399 4.350 0.000 0.000 0.268 539 T C 1.512 176.316 174.700 0.174 0.000 1.109 539 T CA 1.225 63.347 62.100 0.037 0.000 1.119 539 T CB -0.227 68.628 68.868 -0.021 0.000 0.900 539 T HN 0.364 nan 8.240 nan 0.000 0.503 540 G N 0.163 108.955 108.800 -0.012 0.000 2.166 540 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 540 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 540 G C -0.132 174.943 174.900 0.292 0.000 0.986 540 G CA 0.195 45.308 45.100 0.022 0.000 0.683 540 G HN 0.594 nan 8.290 nan 0.000 0.527 541 W N -1.401 119.912 121.300 0.020 0.000 2.390 541 W HA 0.756 5.416 4.660 0.000 0.000 0.362 541 W C 0.072 176.744 176.519 0.255 0.000 1.206 541 W CA -1.115 56.312 57.345 0.137 0.000 1.355 541 W CB 0.711 30.186 29.460 0.026 0.000 1.278 541 W HN -0.013 nan 8.180 nan 0.000 0.653 542 L N 2.524 124.030 121.223 0.471 0.000 2.321 542 L HA 0.273 4.613 4.340 0.000 0.000 0.272 542 L C -0.148 176.925 176.870 0.337 0.000 1.050 542 L CA -0.629 54.438 54.840 0.378 0.000 0.893 542 L CB -0.119 42.099 42.059 0.267 0.000 1.272 542 L HN 0.315 nan 8.230 nan 0.000 0.435 543 E N 5.024 125.384 120.200 0.267 0.000 2.373 543 E HA 0.278 4.628 4.350 0.000 0.000 0.263 543 E C -2.137 174.556 176.600 0.156 0.000 1.073 543 E CA -1.636 54.875 56.400 0.184 0.000 0.894 543 E CB 0.413 30.174 29.700 0.102 0.000 1.008 543 E HN 0.340 nan 8.360 nan 0.000 0.420 544 P HA -0.018 nan 4.420 nan 0.000 0.272 544 P C -0.747 176.619 177.300 0.110 0.000 1.223 544 P CA -0.018 63.156 63.100 0.123 0.000 0.784 544 P CB 1.274 33.034 31.700 0.101 0.000 0.923 545 S N 0.450 116.228 115.700 0.130 0.000 2.661 545 S HA 0.648 5.118 4.470 0.000 0.000 0.285 545 S C -1.137 173.542 174.600 0.132 0.000 1.138 545 S CA -0.563 57.709 58.200 0.120 0.000 0.855 545 S CB 1.037 64.313 63.200 0.127 0.000 1.136 545 S HN 0.520 nan 8.310 nan 0.000 0.484 546 S N 1.892 117.657 115.700 0.107 0.000 2.659 546 S HA 0.788 5.258 4.470 0.000 0.000 0.312 546 S C -1.088 173.573 174.600 0.102 0.000 1.114 546 S CA -0.538 57.717 58.200 0.092 0.000 1.063 546 S CB 1.065 64.299 63.200 0.057 0.000 0.996 546 S HN 0.854 nan 8.310 nan 0.000 0.478 547 Y N 1.416 121.626 120.300 -0.150 0.000 2.779 547 Y HA 0.627 5.177 4.550 0.000 0.000 0.340 547 Y C -1.921 173.742 175.900 -0.395 0.000 1.252 547 Y CA -0.262 57.648 58.100 -0.315 0.000 1.072 547 Y CB 1.136 39.301 38.460 -0.492 0.000 1.343 547 Y HN 1.183 nan 8.280 nan 0.000 0.450 548 S N 1.294 116.063 115.700 -1.552 0.000 2.582 548 S HA 0.654 5.124 4.470 0.000 0.000 0.296 548 S C -0.802 173.133 174.600 -1.109 0.000 1.118 548 S CA -0.419 57.213 58.200 -0.947 0.000 0.947 548 S CB 0.737 63.700 63.200 -0.395 0.000 1.131 548 S HN 1.302 nan 8.310 nan 0.000 0.453 549 G N 0.000 108.476 108.800 -0.540 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 44.995 45.100 -0.176 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925