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 1e0k_1_B 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 0.000 177.298 177.300 -0.003 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 0.675 121.073 120.400 -0.003 0.000 2.505 263 D HA 0.676 5.316 4.640 -0.000 0.000 0.249 263 D C 0.608 176.905 176.300 -0.004 0.000 1.082 263 D CA -0.204 53.793 54.000 -0.004 0.000 0.839 263 D CB 2.045 42.843 40.800 -0.003 0.000 1.317 263 D HN 0.494 nan 8.370 nan 0.000 0.497 264 G N 0.398 109.195 108.800 -0.005 0.000 4.417 264 G HA2 0.065 4.025 3.960 -0.000 0.000 0.221 264 G HA3 0.065 4.025 3.960 -0.000 0.000 0.221 264 G C -0.429 174.467 174.900 -0.008 0.000 1.003 264 G CA -0.114 44.982 45.100 -0.007 0.000 0.832 264 G HN 0.377 nan 8.290 nan 0.000 0.356 265 V N 2.670 122.579 119.914 -0.008 0.000 2.338 265 V HA 0.293 4.413 4.120 -0.000 0.000 0.255 265 V C 0.615 176.704 176.094 -0.009 0.000 1.082 265 V CA -0.294 62.001 62.300 -0.009 0.000 0.951 265 V CB 0.844 32.662 31.823 -0.007 0.000 1.102 265 V HN 0.103 nan 8.190 nan 0.000 0.489 266 V N 4.455 124.363 119.914 -0.011 0.000 3.003 266 V HA 0.324 4.444 4.120 -0.000 0.000 0.305 266 V C 0.646 176.734 176.094 -0.011 0.000 1.078 266 V CA 0.026 62.319 62.300 -0.011 0.000 1.083 266 V CB 1.882 33.697 31.823 -0.014 0.000 1.039 266 V HN 0.815 nan 8.190 nan 0.000 0.481 267 S N 1.893 117.588 115.700 -0.009 0.000 2.549 267 S HA 0.607 5.077 4.470 -0.000 0.000 0.297 267 S C 1.106 175.701 174.600 -0.009 0.000 1.115 267 S CA -0.042 58.153 58.200 -0.008 0.000 1.059 267 S CB 1.614 64.811 63.200 -0.006 0.000 1.046 267 S HN 1.060 nan 8.310 nan 0.000 0.506 268 A N 4.525 127.340 122.820 -0.008 0.000 1.873 268 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 268 A C 2.061 179.642 177.584 -0.005 0.000 1.269 268 A CA 2.409 54.442 52.037 -0.007 0.000 0.671 268 A CB -1.624 17.373 19.000 -0.005 0.000 0.842 268 A HN 0.928 nan 8.150 nan 0.000 0.460 269 L N 0.209 121.430 121.223 -0.003 0.000 1.978 269 L HA -0.291 4.049 4.340 -0.000 0.000 0.218 269 L C 2.975 179.844 176.870 -0.002 0.000 1.075 269 L CA 2.168 57.007 54.840 -0.001 0.000 0.767 269 L CB -0.839 41.220 42.059 -0.001 0.000 0.890 269 L HN 0.680 nan 8.230 nan 0.000 0.434 270 S N -0.176 115.522 115.700 -0.003 0.000 2.461 270 S HA -0.186 4.284 4.470 -0.000 0.000 0.246 270 S C 1.793 176.391 174.600 -0.004 0.000 1.007 270 S CA 1.267 59.465 58.200 -0.003 0.000 0.976 270 S CB -0.744 62.453 63.200 -0.005 0.000 0.763 270 S HN 0.419 nan 8.310 nan 0.000 0.508 271 L N 1.027 122.247 121.223 -0.005 0.000 2.341 271 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 271 L C 2.781 179.652 176.870 0.001 0.000 1.115 271 L CA 0.721 55.556 54.840 -0.007 0.000 0.820 271 L CB -0.514 41.536 42.059 -0.014 0.000 0.944 271 L HN 0.347 nan 8.230 nan 0.000 0.452 272 R N 0.775 121.278 120.500 0.004 0.000 2.189 272 R HA -0.282 4.058 4.340 -0.000 0.000 0.252 272 R C 1.921 178.230 176.300 0.015 0.000 1.134 272 R CA 2.241 58.347 56.100 0.010 0.000 0.954 272 R CB -0.198 30.107 30.300 0.008 0.000 0.890 272 R HN 0.293 nan 8.270 nan 0.000 0.443 273 E N 0.117 120.324 120.200 0.012 0.000 2.107 273 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 273 E C 2.158 178.771 176.600 0.021 0.000 0.982 273 E CA 0.806 57.215 56.400 0.015 0.000 0.809 273 E CB -0.229 29.477 29.700 0.010 0.000 0.756 273 E HN 0.429 nan 8.360 nan 0.000 0.459 274 R N 0.255 120.764 120.500 0.015 0.000 2.096 274 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 274 R C 2.416 178.738 176.300 0.037 0.000 1.127 274 R CA 0.744 56.853 56.100 0.016 0.000 0.968 274 R CB -0.198 30.099 30.300 -0.005 0.000 0.861 274 R HN 0.189 nan 8.270 nan 0.000 0.440 275 I N 0.045 120.637 120.570 0.037 0.000 2.546 275 I HA -0.229 3.941 4.170 -0.000 0.000 0.255 275 I C 2.689 178.875 176.117 0.114 0.000 1.163 275 I CA 0.756 62.103 61.300 0.078 0.000 1.457 275 I CB -0.137 37.893 38.000 0.050 0.000 1.092 275 I HN 0.153 nan 8.210 nan 0.000 0.434 276 R N 0.983 121.523 120.500 0.067 0.000 2.057 276 R HA -0.165 4.175 4.340 -0.000 0.000 0.229 276 R C 2.177 178.510 176.300 0.056 0.000 1.136 276 R CA 1.295 57.425 56.100 0.050 0.000 0.952 276 R CB -0.241 30.077 30.300 0.030 0.000 0.848 276 R HN 0.135 nan 8.270 nan 0.000 0.430 277 E N -0.141 120.094 120.200 0.058 0.000 2.267 277 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 277 E C 1.428 178.082 176.600 0.091 0.000 0.998 277 E CA 1.214 57.647 56.400 0.055 0.000 0.830 277 E CB -0.056 29.671 29.700 0.045 0.000 0.751 277 E HN 0.473 nan 8.360 nan 0.000 0.491 278 H N 0.262 119.334 119.070 0.004 0.000 2.266 278 H HA 0.054 4.610 4.556 -0.000 0.000 0.308 278 H C 1.827 177.161 175.328 0.010 0.000 1.057 278 H CA 1.276 57.328 56.048 0.007 0.000 1.330 278 H CB -0.574 29.192 29.762 0.006 0.000 1.400 278 H HN 0.013 nan 8.280 nan 0.000 0.503 279 L N 1.361 122.523 121.223 -0.101 0.000 2.865 279 L HA -0.096 4.244 4.340 -0.000 0.000 0.249 279 L C 0.196 176.998 176.870 -0.113 0.000 1.187 279 L CA 0.921 55.661 54.840 -0.166 0.000 0.856 279 L CB -0.832 41.202 42.059 -0.041 0.000 1.023 279 L HN 0.363 nan 8.230 nan 0.000 0.461 280 S N -3.830 111.815 115.700 -0.091 0.000 2.550 280 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 280 S C 0.237 174.807 174.600 -0.051 0.000 1.145 280 S CA -0.294 57.872 58.200 -0.058 0.000 0.852 280 S CB 2.068 65.251 63.200 -0.029 0.000 1.119 280 S HN -0.019 nan 8.310 nan 0.000 0.465 281 S N -0.229 115.445 115.700 -0.043 0.000 3.641 281 S HA -0.172 4.298 4.470 -0.000 0.000 0.346 281 S C -0.293 174.283 174.600 -0.040 0.000 1.074 281 S CA 1.507 59.686 58.200 -0.034 0.000 1.026 281 S CB -1.596 61.592 63.200 -0.020 0.000 0.908 281 S HN 1.110 nan 8.310 nan 0.000 0.479 282 E N 1.072 121.232 120.200 -0.067 0.000 2.402 282 E HA 0.408 4.758 4.350 -0.000 0.000 0.244 282 E C -0.720 175.841 176.600 -0.065 0.000 0.945 282 E CA -0.429 55.921 56.400 -0.083 0.000 0.774 282 E CB 0.763 30.327 29.700 -0.228 0.000 1.296 282 E HN 0.404 nan 8.360 nan 0.000 0.414 283 E N 2.691 122.861 120.200 -0.050 0.000 2.105 283 E HA 0.125 4.475 4.350 -0.000 0.000 0.285 283 E C 0.016 176.568 176.600 -0.081 0.000 1.055 283 E CA -0.168 56.192 56.400 -0.066 0.000 0.843 283 E CB 1.460 31.110 29.700 -0.085 0.000 1.067 283 E HN 0.503 nan 8.360 nan 0.000 0.398 284 S N 2.892 118.554 115.700 -0.064 0.000 2.470 284 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 284 S C 0.720 175.151 174.600 -0.282 0.000 1.024 284 S CA -0.021 58.115 58.200 -0.107 0.000 0.931 284 S CB 0.515 63.808 63.200 0.156 0.000 0.791 284 S HN 0.245 nan 8.310 nan 0.000 0.513 285 V N 0.391 120.209 119.914 -0.160 0.000 3.234 285 V HA 0.792 4.912 4.120 -0.000 0.000 0.317 285 V C 0.448 176.436 176.094 -0.177 0.000 1.081 285 V CA 0.131 62.342 62.300 -0.148 0.000 1.037 285 V CB 1.278 33.058 31.823 -0.072 0.000 1.148 285 V HN 0.452 nan 8.190 nan 0.000 0.453 286 G N 1.544 110.240 108.800 -0.174 0.000 1.837 286 G HA2 0.442 4.402 3.960 -0.000 0.000 0.207 286 G HA3 0.442 4.402 3.960 -0.000 0.000 0.207 286 G C -1.255 173.473 174.900 -0.285 0.000 1.659 286 G CA -0.590 44.382 45.100 -0.214 0.000 0.956 286 G HN 1.134 nan 8.290 nan 0.000 0.655 287 L N 0.848 121.909 121.223 -0.271 0.000 3.133 287 L HA -0.151 4.189 4.340 -0.000 0.000 0.697 287 L C -0.134 176.600 176.870 -0.227 0.000 1.093 287 L CA 0.158 54.774 54.840 -0.373 0.000 1.305 287 L CB -0.788 40.787 42.059 -0.807 0.000 1.841 287 L HN 0.691 nan 8.230 nan 0.000 0.896 288 L N 3.950 125.159 121.223 -0.025 0.000 2.371 288 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 288 L C 0.519 177.453 176.870 0.107 0.000 1.124 288 L CA 0.120 54.975 54.840 0.024 0.000 0.816 288 L CB 0.243 42.351 42.059 0.081 0.000 1.129 288 L HN 0.195 nan 8.230 nan 0.000 0.448 289 F N 0.547 120.640 119.950 0.239 0.000 2.471 289 F HA 0.200 4.727 4.527 -0.000 0.000 0.353 289 F C 1.025 176.854 175.800 0.047 0.000 1.113 289 F CA 0.305 58.401 58.000 0.160 0.000 1.262 289 F CB 0.775 39.909 39.000 0.223 0.000 1.146 289 F HN 0.388 nan 8.300 nan 0.000 0.578 290 S N 1.066 116.788 115.700 0.038 0.000 2.462 290 S HA 0.599 5.069 4.470 -0.000 0.000 0.294 290 S C 0.615 175.228 174.600 0.022 0.000 1.144 290 S CA 0.273 58.483 58.200 0.017 0.000 1.088 290 S CB 0.930 64.097 63.200 -0.057 0.000 1.009 290 S HN 0.989 nan 8.310 nan 0.000 0.484 291 G N 2.041 110.915 108.800 0.125 0.000 2.624 291 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.190 291 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.190 291 G C -0.006 175.006 174.900 0.187 0.000 1.008 291 G CA 0.036 45.237 45.100 0.168 0.000 0.731 291 G HN 1.448 nan 8.290 nan 0.000 0.478 292 C N 2.146 121.556 119.300 0.184 0.000 3.122 292 C HA 0.585 5.045 4.460 -0.000 0.000 0.415 292 C C 0.491 175.570 174.990 0.147 0.000 1.033 292 C CA 0.565 59.676 59.018 0.154 0.000 1.262 292 C CB -0.077 27.750 27.740 0.145 0.000 1.641 292 C HN 1.446 nan 8.230 nan 0.000 0.540 293 T N 2.494 117.121 114.554 0.122 0.000 2.940 293 T HA 0.517 4.867 4.350 -0.000 0.000 0.309 293 T C 1.315 176.078 174.700 0.105 0.000 1.056 293 T CA 0.984 63.154 62.100 0.116 0.000 1.137 293 T CB 1.340 70.262 68.868 0.090 0.000 0.976 293 T HN 2.637 nan 8.240 nan 0.000 0.547 294 G N 2.235 111.098 108.800 0.105 0.000 2.541 294 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.201 294 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.201 294 G C 0.676 175.617 174.900 0.067 0.000 1.026 294 G CA 0.046 45.192 45.100 0.076 0.000 0.687 294 G HN 0.685 nan 8.290 nan 0.000 0.492 295 I N 2.089 122.709 120.570 0.083 0.000 2.493 295 I HA 0.052 4.222 4.170 -0.000 0.000 0.254 295 I C 2.167 178.370 176.117 0.143 0.000 1.160 295 I CA 1.852 63.167 61.300 0.026 0.000 1.445 295 I CB -0.305 37.697 38.000 0.002 0.000 1.086 295 I HN 0.439 nan 8.210 nan 0.000 0.433 296 N N -0.070 118.755 118.700 0.207 0.000 2.278 296 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 296 N C 1.216 176.808 175.510 0.137 0.000 1.023 296 N CA 0.755 53.936 53.050 0.217 0.000 0.862 296 N CB 0.035 38.639 38.487 0.195 0.000 1.003 296 N HN 0.178 nan 8.380 nan 0.000 0.431 297 D N 0.864 121.326 120.400 0.105 0.000 2.265 297 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 297 D C 1.396 177.742 176.300 0.076 0.000 0.977 297 D CA 1.180 55.228 54.000 0.081 0.000 0.871 297 D CB 0.088 40.928 40.800 0.066 0.000 0.925 297 D HN 0.255 nan 8.370 nan 0.000 0.485 298 K N -0.894 119.551 120.400 0.075 0.000 2.313 298 K HA 0.051 4.371 4.320 -0.000 0.000 0.197 298 K C 1.664 178.318 176.600 0.090 0.000 1.061 298 K CA 0.960 57.286 56.287 0.064 0.000 0.980 298 K CB 0.638 33.155 32.500 0.029 0.000 0.888 298 K HN 0.177 nan 8.250 nan 0.000 0.502 299 T N -2.045 112.578 114.554 0.115 0.000 3.003 299 T HA 0.221 4.571 4.350 -0.000 0.000 0.261 299 T C 0.729 175.519 174.700 0.149 0.000 1.003 299 T CA -0.324 61.865 62.100 0.150 0.000 0.917 299 T CB 0.055 69.020 68.868 0.162 0.000 1.084 299 T HN 0.138 nan 8.240 nan 0.000 0.522 300 L N 1.211 122.513 121.223 0.131 0.000 3.717 300 L HA -0.164 4.176 4.340 -0.000 0.000 0.414 300 L C 1.058 177.938 176.870 0.017 0.000 1.228 300 L CA 0.354 55.229 54.840 0.059 0.000 0.918 300 L CB -2.256 39.806 42.059 0.005 0.000 1.865 300 L HN 0.964 nan 8.230 nan 0.000 0.922 301 G N -1.057 107.836 108.800 0.156 0.000 2.750 301 G HA2 0.048 4.008 3.960 -0.000 0.000 0.228 301 G HA3 0.048 4.008 3.960 -0.000 0.000 0.228 301 G C -0.053 174.837 174.900 -0.018 0.000 1.367 301 G CA -0.111 45.003 45.100 0.024 0.000 0.871 301 G HN 1.379 nan 8.290 nan 0.000 0.560 302 A N 0.255 122.883 122.820 -0.321 0.000 2.252 302 A HA 0.776 5.096 4.320 -0.000 0.000 0.309 302 A C 0.596 178.021 177.584 -0.264 0.000 1.285 302 A CA 0.071 51.978 52.037 -0.216 0.000 0.900 302 A CB 0.686 19.485 19.000 -0.335 0.000 1.157 302 A HN 0.854 nan 8.150 nan 0.000 0.536 303 R N 1.255 121.632 120.500 -0.206 0.000 2.560 303 R HA 0.485 4.825 4.340 -0.000 0.000 0.270 303 R C 0.956 177.145 176.300 -0.184 0.000 1.074 303 R CA 0.881 56.844 56.100 -0.227 0.000 1.140 303 R CB 0.842 31.000 30.300 -0.235 0.000 1.073 303 R HN 0.820 nan 8.270 nan 0.000 0.527 304 G N -0.502 108.191 108.800 -0.177 0.000 2.467 304 G HA2 0.405 4.365 3.960 -0.000 0.000 0.257 304 G HA3 0.405 4.365 3.960 -0.000 0.000 0.257 304 G C 0.553 175.380 174.900 -0.122 0.000 1.227 304 G CA -0.027 44.974 45.100 -0.164 0.000 0.835 304 G HN 0.746 nan 8.290 nan 0.000 0.556 305 G N 0.387 109.106 108.800 -0.136 0.000 2.159 305 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 305 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 305 G C 0.254 175.110 174.900 -0.074 0.000 0.977 305 G CA 0.614 45.647 45.100 -0.113 0.000 0.652 305 G HN 0.731 nan 8.290 nan 0.000 0.531 306 E N -0.646 119.513 120.200 -0.068 0.000 2.222 306 E HA 0.561 4.911 4.350 -0.000 0.000 0.272 306 E C -0.407 176.185 176.600 -0.013 0.000 0.982 306 E CA -0.788 55.599 56.400 -0.020 0.000 0.842 306 E CB 2.266 31.962 29.700 -0.007 0.000 1.144 306 E HN 0.082 nan 8.360 nan 0.000 0.397 307 V N 4.244 124.171 119.914 0.022 0.000 2.357 307 V HA 0.228 4.348 4.120 -0.000 0.000 0.284 307 V C -0.217 175.921 176.094 0.073 0.000 1.018 307 V CA -0.740 61.583 62.300 0.038 0.000 0.841 307 V CB 0.935 32.779 31.823 0.036 0.000 0.991 307 V HN 0.498 nan 8.190 nan 0.000 0.437 308 I N 5.695 126.330 120.570 0.108 0.000 2.342 308 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 308 I C -0.015 176.170 176.117 0.114 0.000 1.010 308 I CA -0.589 60.805 61.300 0.156 0.000 1.308 308 I CB 1.207 39.378 38.000 0.285 0.000 1.400 308 I HN 0.579 nan 8.210 nan 0.000 0.488 309 M N 7.745 127.385 119.600 0.066 0.000 2.044 309 M HA 0.385 4.865 4.480 -0.000 0.000 0.333 309 M C -1.071 175.220 176.300 -0.015 0.000 1.004 309 M CA -0.397 54.919 55.300 0.027 0.000 0.954 309 M CB 1.020 33.623 32.600 0.005 0.000 1.468 309 M HN 0.266 nan 8.290 nan 0.000 0.414 310 V N 4.105 124.015 119.914 -0.007 0.000 2.370 310 V HA 0.694 4.814 4.120 -0.000 0.000 0.283 310 V C -0.012 176.011 176.094 -0.119 0.000 1.023 310 V CA -0.297 61.961 62.300 -0.069 0.000 0.857 310 V CB 1.629 33.463 31.823 0.017 0.000 0.985 310 V HN 0.854 nan 8.190 nan 0.000 0.443 311 T N 3.283 117.727 114.554 -0.182 0.000 2.883 311 T HA 0.838 5.188 4.350 -0.000 0.000 0.296 311 T C -0.734 173.808 174.700 -0.265 0.000 1.117 311 T CA 0.278 62.247 62.100 -0.218 0.000 1.006 311 T CB 1.839 70.599 68.868 -0.181 0.000 1.191 311 T HN 1.159 nan 8.240 nan 0.000 0.508 312 S N 0.793 116.313 115.700 -0.301 0.000 2.688 312 S HA 0.607 5.077 4.470 -0.000 0.000 0.266 312 S C 0.116 174.542 174.600 -0.291 0.000 1.061 312 S CA -0.341 57.678 58.200 -0.301 0.000 0.844 312 S CB 0.173 63.222 63.200 -0.251 0.000 1.103 312 S HN 1.244 nan 8.310 nan 0.000 0.471 313 G N 0.701 109.360 108.800 -0.234 0.000 2.684 313 G HA2 0.435 4.395 3.960 -0.000 0.000 0.255 313 G HA3 0.435 4.395 3.960 -0.000 0.000 0.255 313 G C 0.192 175.050 174.900 -0.069 0.000 1.219 313 G CA 0.131 45.176 45.100 -0.092 0.000 0.901 313 G HN 1.282 nan 8.290 nan 0.000 0.548 314 S N -0.979 114.735 115.700 0.024 0.000 2.558 314 S HA 0.352 4.822 4.470 -0.000 0.000 0.288 314 S C 1.717 176.319 174.600 0.005 0.000 1.318 314 S CA 0.976 59.207 58.200 0.052 0.000 1.056 314 S CB -0.049 63.206 63.200 0.091 0.000 0.853 314 S HN 2.095 nan 8.310 nan 0.000 0.505 315 G N 4.462 113.267 108.800 0.008 0.000 2.352 315 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.295 315 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.295 315 G C 0.607 175.465 174.900 -0.071 0.000 0.991 315 G CA 1.026 46.112 45.100 -0.024 0.000 0.796 315 G HN 0.738 nan 8.290 nan 0.000 0.511 316 M N -1.067 118.479 119.600 -0.089 0.000 2.541 316 M HA 0.301 4.781 4.480 -0.000 0.000 0.252 316 M C 2.079 178.303 176.300 -0.127 0.000 1.125 316 M CA 1.751 56.987 55.300 -0.106 0.000 1.091 316 M CB 0.280 32.818 32.600 -0.103 0.000 1.420 316 M HN 0.742 nan 8.290 nan 0.000 0.486 317 G N -0.773 107.954 108.800 -0.122 0.000 3.259 317 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 317 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 317 G C 0.794 175.669 174.900 -0.042 0.000 0.993 317 G CA -0.069 44.976 45.100 -0.092 0.000 0.836 317 G HN 0.260 nan 8.290 nan 0.000 0.514 318 K N 1.193 121.538 120.400 -0.091 0.000 2.005 318 K HA -0.218 4.102 4.320 -0.000 0.000 0.229 318 K C 2.551 179.161 176.600 0.017 0.000 1.050 318 K CA 2.236 58.482 56.287 -0.068 0.000 0.994 318 K CB -0.658 31.744 32.500 -0.163 0.000 0.736 318 K HN 0.239 nan 8.250 nan 0.000 0.448 319 S N 0.263 115.958 115.700 -0.008 0.000 2.381 319 S HA -0.212 4.258 4.470 -0.000 0.000 0.230 319 S C 2.079 176.685 174.600 0.010 0.000 1.052 319 S CA 2.174 60.385 58.200 0.019 0.000 1.068 319 S CB -0.572 62.642 63.200 0.022 0.000 0.918 319 S HN 0.429 nan 8.310 nan 0.000 0.448 320 T N 1.432 115.985 114.554 -0.002 0.000 2.732 320 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 320 T C 1.434 176.121 174.700 -0.020 0.000 1.040 320 T CA 1.169 63.257 62.100 -0.020 0.000 1.145 320 T CB -0.587 68.272 68.868 -0.015 0.000 0.866 320 T HN 0.405 nan 8.240 nan 0.000 0.427 321 F N 2.401 122.297 119.950 -0.089 0.000 2.043 321 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 321 F C 2.306 178.035 175.800 -0.118 0.000 1.118 321 F CA 1.263 59.208 58.000 -0.091 0.000 1.202 321 F CB -0.865 38.089 39.000 -0.078 0.000 0.965 321 F HN -0.103 nan 8.300 nan 0.000 0.482 322 V N 0.923 120.887 119.914 0.084 0.000 2.282 322 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 322 V C 2.615 178.608 176.094 -0.167 0.000 1.057 322 V CA 2.526 64.819 62.300 -0.011 0.000 1.032 322 V CB -0.816 31.071 31.823 0.107 0.000 0.645 322 V HN 0.391 nan 8.190 nan 0.000 0.447 323 R N -0.505 119.916 120.500 -0.132 0.000 2.096 323 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 323 R C 2.418 178.542 176.300 -0.294 0.000 1.127 323 R CA 2.036 58.046 56.100 -0.150 0.000 0.968 323 R CB -0.246 29.988 30.300 -0.110 0.000 0.861 323 R HN 0.673 nan 8.270 nan 0.000 0.440 324 Q N -0.273 119.269 119.800 -0.430 0.000 2.119 324 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 324 Q C 1.882 177.506 176.000 -0.626 0.000 0.972 324 Q CA 1.444 56.875 55.803 -0.619 0.000 0.847 324 Q CB 0.137 28.481 28.738 -0.656 0.000 0.903 324 Q HN 0.254 nan 8.270 nan 0.000 0.433 325 Q N 0.226 119.575 119.800 -0.752 0.000 2.050 325 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 325 Q C 1.903 177.291 176.000 -1.019 0.000 0.980 325 Q CA 1.909 56.999 55.803 -1.187 0.000 0.840 325 Q CB -0.545 27.373 28.738 -1.366 0.000 0.898 325 Q HN 0.519 nan 8.270 nan 0.000 0.424 326 A N -0.049 122.503 122.820 -0.448 0.000 1.883 326 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 326 A C 2.036 179.693 177.584 0.123 0.000 1.186 326 A CA 1.543 53.578 52.037 -0.004 0.000 0.624 326 A CB -0.876 18.199 19.000 0.125 0.000 0.822 326 A HN 0.398 nan 8.150 nan 0.000 0.444 327 L N -0.811 120.391 121.223 -0.035 0.000 2.079 327 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 327 L C 2.544 179.446 176.870 0.054 0.000 1.081 327 L CA 2.566 57.403 54.840 -0.004 0.000 0.752 327 L CB -0.482 41.440 42.059 -0.228 0.000 0.896 327 L HN 0.528 nan 8.230 nan 0.000 0.433 328 Q N -1.547 118.213 119.800 -0.067 0.000 2.033 328 Q HA -0.177 4.163 4.340 -0.000 0.000 0.196 328 Q C 1.973 178.050 176.000 0.129 0.000 0.970 328 Q CA 1.823 57.640 55.803 0.023 0.000 0.828 328 Q CB -0.423 28.275 28.738 -0.067 0.000 0.895 328 Q HN 0.499 nan 8.270 nan 0.000 0.440 329 W N -0.250 121.040 121.300 -0.016 0.000 2.321 329 W HA 0.000 4.660 4.660 -0.000 0.000 0.306 329 W C 2.032 178.499 176.519 -0.087 0.000 1.217 329 W CA 1.376 58.682 57.345 -0.065 0.000 1.257 329 W CB -1.236 28.164 29.460 -0.100 0.000 1.145 329 W HN 0.389 nan 8.180 nan 0.000 0.509 330 G N -1.640 107.248 108.800 0.148 0.000 2.813 330 G HA2 0.021 3.981 3.960 -0.000 0.000 0.209 330 G HA3 0.021 3.981 3.960 -0.000 0.000 0.209 330 G C 1.213 176.142 174.900 0.048 0.000 1.150 330 G CA 1.227 46.242 45.100 -0.143 0.000 0.785 330 G HN 0.183 nan 8.290 nan 0.000 0.535 331 T N 0.447 115.086 114.554 0.142 0.000 3.166 331 T HA 0.410 4.760 4.350 -0.000 0.000 0.182 331 T C 2.666 177.414 174.700 0.079 0.000 0.810 331 T CA 0.652 62.810 62.100 0.095 0.000 1.441 331 T CB -0.569 68.332 68.868 0.055 0.000 2.201 331 T HN 0.111 nan 8.240 nan 0.000 0.414 332 A N 1.129 124.006 122.820 0.095 0.000 1.940 332 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 332 A C 1.938 179.560 177.584 0.064 0.000 1.190 332 A CA 2.015 54.099 52.037 0.079 0.000 0.647 332 A CB -0.879 18.173 19.000 0.087 0.000 0.821 332 A HN 0.576 nan 8.150 nan 0.000 0.457 333 M N -0.445 119.205 119.600 0.083 0.000 2.560 333 M HA 0.244 4.724 4.480 -0.000 0.000 0.297 333 M C 0.842 177.154 176.300 0.019 0.000 1.201 333 M CA 0.278 55.611 55.300 0.055 0.000 0.973 333 M CB 0.300 32.955 32.600 0.091 0.000 1.401 333 M HN 0.438 nan 8.290 nan 0.000 0.497 334 G N 2.885 111.697 108.800 0.019 0.000 2.557 334 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.299 334 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.299 334 G C -0.423 174.446 174.900 -0.051 0.000 0.146 334 G CA 0.451 45.541 45.100 -0.016 0.000 1.150 334 G HN 0.355 nan 8.290 nan 0.000 0.532 335 K N 1.835 122.184 120.400 -0.084 0.000 2.532 335 K HA 0.357 4.677 4.320 -0.000 0.000 0.265 335 K C -0.068 176.436 176.600 -0.161 0.000 0.948 335 K CA -0.970 55.248 56.287 -0.116 0.000 0.842 335 K CB 1.913 34.330 32.500 -0.139 0.000 1.392 335 K HN 0.436 nan 8.250 nan 0.000 0.436 336 K N 1.249 121.569 120.400 -0.133 0.000 2.297 336 K HA 0.328 4.648 4.320 -0.000 0.000 0.286 336 K C -0.415 176.110 176.600 -0.124 0.000 1.053 336 K CA -0.464 55.750 56.287 -0.122 0.000 0.940 336 K CB 0.945 33.423 32.500 -0.037 0.000 1.019 336 K HN 0.180 nan 8.250 nan 0.000 0.475 337 V N 2.494 122.291 119.914 -0.195 0.000 2.378 337 V HA 0.294 4.414 4.120 -0.000 0.000 0.288 337 V C 0.376 176.489 176.094 0.030 0.000 1.016 337 V CA -0.904 61.340 62.300 -0.092 0.000 0.840 337 V CB 1.638 33.373 31.823 -0.146 0.000 0.994 337 V HN 0.913 nan 8.190 nan 0.000 0.431 338 G N 5.430 114.284 108.800 0.090 0.000 2.320 338 G HA2 0.630 4.590 3.960 -0.000 0.000 0.300 338 G HA3 0.630 4.590 3.960 -0.000 0.000 0.300 338 G C -0.804 174.195 174.900 0.164 0.000 1.126 338 G CA -0.398 44.787 45.100 0.141 0.000 0.896 338 G HN 0.600 nan 8.290 nan 0.000 0.436 339 L N 2.030 123.367 121.223 0.190 0.000 2.305 339 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 339 L C 0.393 177.379 176.870 0.193 0.000 1.013 339 L CA -0.906 54.047 54.840 0.188 0.000 0.819 339 L CB 2.270 44.450 42.059 0.203 0.000 1.227 339 L HN 0.585 nan 8.230 nan 0.000 0.417 340 A N 5.110 128.024 122.820 0.157 0.000 3.064 340 A HA 0.522 4.842 4.320 -0.000 0.000 0.339 340 A C -0.135 177.499 177.584 0.084 0.000 1.078 340 A CA -0.540 51.569 52.037 0.120 0.000 0.869 340 A CB 0.187 19.201 19.000 0.024 0.000 1.067 340 A HN 0.568 nan 8.150 nan 0.000 0.480 341 M N 2.831 122.513 119.600 0.138 0.000 2.775 341 M HA 0.162 4.642 4.480 -0.000 0.000 0.313 341 M C 0.641 177.025 176.300 0.141 0.000 1.429 341 M CA -0.067 55.313 55.300 0.133 0.000 1.494 341 M CB -0.481 32.203 32.600 0.141 0.000 1.274 341 M HN 0.553 nan 8.290 nan 0.000 0.491 342 L N 0.406 121.676 121.223 0.079 0.000 2.642 342 L HA -0.095 4.245 4.340 -0.000 0.000 0.236 342 L C 1.316 178.259 176.870 0.120 0.000 1.169 342 L CA 0.862 55.732 54.840 0.049 0.000 0.851 342 L CB -0.368 41.644 42.059 -0.079 0.000 0.968 342 L HN 0.638 nan 8.230 nan 0.000 0.453 343 E N 0.020 120.331 120.200 0.186 0.000 2.583 343 E HA 0.089 4.439 4.350 -0.000 0.000 0.213 343 E C -0.049 176.734 176.600 0.306 0.000 0.989 343 E CA -0.071 56.490 56.400 0.269 0.000 0.991 343 E CB 0.773 30.587 29.700 0.189 0.000 1.040 343 E HN 0.552 nan 8.360 nan 0.000 0.481 344 E N -0.346 119.995 120.200 0.235 0.000 2.413 344 E HA 0.363 4.713 4.350 -0.000 0.000 0.277 344 E C -0.650 176.012 176.600 0.103 0.000 0.958 344 E CA -0.964 55.500 56.400 0.106 0.000 0.779 344 E CB 1.207 30.957 29.700 0.083 0.000 1.278 344 E HN -0.030 nan 8.360 nan 0.000 0.456 345 S N 0.239 115.944 115.700 0.009 0.000 2.593 345 S HA 0.079 4.549 4.470 -0.000 0.000 0.269 345 S C 1.559 176.198 174.600 0.066 0.000 1.334 345 S CA -0.246 57.972 58.200 0.030 0.000 1.015 345 S CB 1.213 64.393 63.200 -0.034 0.000 0.912 345 S HN 0.940 nan 8.310 nan 0.000 0.541 346 V N -0.405 119.554 119.914 0.075 0.000 2.392 346 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 346 V C 2.347 178.479 176.094 0.063 0.000 1.059 346 V CA 1.790 64.135 62.300 0.075 0.000 1.051 346 V CB -1.327 30.532 31.823 0.061 0.000 0.658 346 V HN 0.935 nan 8.190 nan 0.000 0.455 347 E N 0.837 121.067 120.200 0.050 0.000 2.204 347 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 347 E C 1.938 178.580 176.600 0.070 0.000 0.990 347 E CA 1.678 58.114 56.400 0.061 0.000 0.821 347 E CB -0.385 29.334 29.700 0.032 0.000 0.750 347 E HN 0.813 nan 8.360 nan 0.000 0.477 348 E N 0.829 121.059 120.200 0.049 0.000 2.016 348 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 348 E C 2.357 179.001 176.600 0.073 0.000 0.985 348 E CA 1.819 58.248 56.400 0.049 0.000 0.802 348 E CB -0.263 29.453 29.700 0.027 0.000 0.762 348 E HN 0.443 nan 8.360 nan 0.000 0.448 349 T N -0.045 114.557 114.554 0.079 0.000 2.699 349 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 349 T C 2.025 176.788 174.700 0.106 0.000 1.036 349 T CA 1.487 63.639 62.100 0.086 0.000 1.147 349 T CB -0.230 68.697 68.868 0.099 0.000 0.862 349 T HN 0.145 nan 8.240 nan 0.000 0.446 350 A N 0.949 123.850 122.820 0.135 0.000 2.014 350 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 350 A C 2.305 180.054 177.584 0.275 0.000 1.163 350 A CA 1.581 53.762 52.037 0.241 0.000 0.652 350 A CB -0.749 18.365 19.000 0.191 0.000 0.808 350 A HN 0.758 nan 8.150 nan 0.000 0.449 351 E N 0.040 120.355 120.200 0.193 0.000 2.031 351 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 351 E C 1.271 177.957 176.600 0.143 0.000 0.994 351 E CA 1.377 57.884 56.400 0.179 0.000 0.800 351 E CB -0.130 29.637 29.700 0.111 0.000 0.752 351 E HN 0.523 nan 8.360 nan 0.000 0.447 352 D N 0.653 121.108 120.400 0.093 0.000 2.092 352 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 352 D C 2.234 178.540 176.300 0.011 0.000 0.994 352 D CA 0.918 54.947 54.000 0.048 0.000 0.828 352 D CB -0.367 40.447 40.800 0.023 0.000 0.963 352 D HN 0.237 nan 8.370 nan 0.000 0.450 353 L N 0.635 121.857 121.223 -0.001 0.000 2.051 353 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 353 L C 2.587 179.381 176.870 -0.126 0.000 1.076 353 L CA 0.873 55.647 54.840 -0.110 0.000 0.758 353 L CB -0.329 41.657 42.059 -0.122 0.000 0.890 353 L HN 0.081 nan 8.230 nan 0.000 0.433 354 I N -0.767 119.807 120.570 0.006 0.000 2.133 354 I HA -0.195 3.975 4.170 -0.000 0.000 0.238 354 I C 2.675 178.836 176.117 0.072 0.000 1.074 354 I CA 1.391 62.727 61.300 0.059 0.000 1.342 354 I CB -0.956 37.229 38.000 0.308 0.000 1.053 354 I HN 0.266 nan 8.210 nan 0.000 0.404 355 G N 1.238 110.108 108.800 0.116 0.000 2.553 355 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 355 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 355 G C 1.628 176.540 174.900 0.020 0.000 1.195 355 G CA 1.002 46.152 45.100 0.084 0.000 0.779 355 G HN 0.214 nan 8.290 nan 0.000 0.577 356 L N 0.164 121.389 121.223 0.003 0.000 1.978 356 L HA -0.199 4.141 4.340 -0.000 0.000 0.218 356 L C 2.556 179.538 176.870 0.188 0.000 1.075 356 L CA 2.811 57.640 54.840 -0.018 0.000 0.767 356 L CB -1.034 40.884 42.059 -0.235 0.000 0.890 356 L HN 0.527 nan 8.230 nan 0.000 0.434 357 H N -0.969 118.068 119.070 -0.055 0.000 2.353 357 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 357 H C 0.921 176.182 175.328 -0.112 0.000 1.103 357 H CA 1.762 57.784 56.048 -0.043 0.000 1.293 357 H CB 0.206 29.838 29.762 -0.217 0.000 1.372 357 H HN 0.429 nan 8.280 nan 0.000 0.501 358 N N 0.794 119.314 118.700 -0.299 0.000 2.362 358 N HA 0.001 4.741 4.740 -0.000 0.000 0.211 358 N C -0.364 174.941 175.510 -0.340 0.000 1.170 358 N CA -0.073 52.615 53.050 -0.604 0.000 0.828 358 N CB 0.267 37.960 38.487 -1.322 0.000 1.034 358 N HN 0.193 nan 8.380 nan 0.000 0.475 359 R N -1.054 119.398 120.500 -0.080 0.000 3.405 359 R HA -0.137 4.203 4.340 -0.000 0.000 0.258 359 R C -0.993 175.295 176.300 -0.020 0.000 1.030 359 R CA 0.443 56.538 56.100 -0.008 0.000 0.691 359 R CB -3.028 27.161 30.300 -0.185 0.000 1.093 359 R HN 0.134 nan 8.270 nan 0.000 0.448 360 V N -1.684 118.230 119.914 0.000 0.000 3.049 360 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 360 V C 0.610 176.747 176.094 0.070 0.000 1.148 360 V CA -1.245 61.073 62.300 0.030 0.000 0.990 360 V CB 2.955 34.806 31.823 0.047 0.000 1.039 360 V HN 0.055 nan 8.190 nan 0.000 0.430 361 R N 1.823 122.370 120.500 0.079 0.000 2.408 361 R HA 0.302 4.642 4.340 -0.000 0.000 0.308 361 R C 0.544 176.905 176.300 0.100 0.000 1.210 361 R CA -0.436 55.718 56.100 0.090 0.000 1.115 361 R CB 0.841 31.195 30.300 0.090 0.000 1.127 361 R HN 0.716 nan 8.270 nan 0.000 0.523 362 L N 3.091 124.386 121.223 0.121 0.000 2.093 362 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 362 L C 2.503 179.431 176.870 0.096 0.000 1.085 362 L CA 1.819 56.744 54.840 0.141 0.000 0.755 362 L CB -0.383 41.793 42.059 0.196 0.000 0.904 362 L HN 0.468 nan 8.230 nan 0.000 0.435 363 R N -0.757 119.792 120.500 0.082 0.000 2.070 363 R HA -0.207 4.133 4.340 -0.000 0.000 0.233 363 R C 1.905 178.235 176.300 0.050 0.000 1.137 363 R CA 1.740 57.875 56.100 0.058 0.000 0.945 363 R CB -0.209 30.124 30.300 0.055 0.000 0.845 363 R HN 0.338 nan 8.270 nan 0.000 0.430 364 Q N -0.026 119.809 119.800 0.058 0.000 2.557 364 Q HA 0.044 4.384 4.340 -0.000 0.000 0.217 364 Q C -0.262 175.767 176.000 0.048 0.000 0.978 364 Q CA 0.481 56.316 55.803 0.053 0.000 0.950 364 Q CB 0.420 29.196 28.738 0.063 0.000 0.991 364 Q HN 0.036 nan 8.270 nan 0.000 0.533 365 S N -0.559 115.172 115.700 0.051 0.000 2.774 365 S HA 0.215 4.685 4.470 -0.000 0.000 0.297 365 S C -0.415 174.206 174.600 0.034 0.000 1.143 365 S CA -0.731 57.496 58.200 0.045 0.000 1.090 365 S CB 0.712 63.948 63.200 0.060 0.000 1.019 365 S HN 0.060 nan 8.310 nan 0.000 0.482 366 D N 2.109 122.522 120.400 0.021 0.000 2.178 366 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 366 D C 2.128 178.430 176.300 0.004 0.000 0.974 366 D CA 1.650 55.655 54.000 0.008 0.000 0.841 366 D CB 0.173 40.975 40.800 0.003 0.000 0.953 366 D HN 0.617 nan 8.370 nan 0.000 0.478 367 S N 0.196 115.903 115.700 0.011 0.000 2.355 367 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 367 S C 2.059 176.665 174.600 0.011 0.000 1.031 367 S CA 0.397 58.602 58.200 0.008 0.000 0.993 367 S CB -0.691 62.517 63.200 0.014 0.000 0.859 367 S HN 0.241 nan 8.310 nan 0.000 0.453 368 L N 1.188 122.429 121.223 0.031 0.000 2.083 368 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 368 L C 2.638 179.519 176.870 0.017 0.000 1.083 368 L CA 1.484 56.352 54.840 0.048 0.000 0.752 368 L CB -0.318 41.803 42.059 0.103 0.000 0.899 368 L HN 0.365 nan 8.230 nan 0.000 0.433 369 K N -0.574 119.832 120.400 0.011 0.000 1.991 369 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 369 K C 2.167 178.728 176.600 -0.064 0.000 1.049 369 K CA 1.562 57.834 56.287 -0.026 0.000 0.932 369 K CB -0.315 32.169 32.500 -0.027 0.000 0.717 369 K HN 0.209 nan 8.250 nan 0.000 0.441 370 R N 1.261 121.732 120.500 -0.049 0.000 2.115 370 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 370 R C 2.012 178.273 176.300 -0.064 0.000 1.133 370 R CA 1.739 57.806 56.100 -0.056 0.000 0.935 370 R CB -0.095 30.183 30.300 -0.036 0.000 0.853 370 R HN 0.202 nan 8.270 nan 0.000 0.433 371 E N 0.738 120.906 120.200 -0.052 0.000 1.969 371 E HA -0.275 4.075 4.350 -0.000 0.000 0.222 371 E C 1.984 178.520 176.600 -0.105 0.000 0.996 371 E CA 1.965 58.327 56.400 -0.063 0.000 0.886 371 E CB -0.842 28.831 29.700 -0.045 0.000 0.810 371 E HN 0.616 nan 8.360 nan 0.000 0.545 372 I N -1.004 119.465 120.570 -0.168 0.000 2.550 372 I HA -0.293 3.877 4.170 -0.000 0.000 0.265 372 I C 2.252 178.282 176.117 -0.145 0.000 1.156 372 I CA 1.458 62.591 61.300 -0.279 0.000 1.431 372 I CB -0.338 37.366 38.000 -0.494 0.000 1.110 372 I HN 0.087 nan 8.210 nan 0.000 0.455 373 I N 0.900 121.401 120.570 -0.115 0.000 2.277 373 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 373 I C 2.494 178.579 176.117 -0.053 0.000 1.094 373 I CA 1.434 62.679 61.300 -0.092 0.000 1.393 373 I CB -0.255 37.662 38.000 -0.137 0.000 1.078 373 I HN 0.319 nan 8.210 nan 0.000 0.417 374 E N 0.855 121.019 120.200 -0.059 0.000 2.190 374 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 374 E C 1.222 177.797 176.600 -0.041 0.000 0.978 374 E CA 0.572 56.946 56.400 -0.044 0.000 0.839 374 E CB -0.135 29.541 29.700 -0.041 0.000 0.787 374 E HN 0.527 nan 8.360 nan 0.000 0.473 375 N N 0.452 119.117 118.700 -0.057 0.000 2.362 375 N HA -0.028 4.712 4.740 -0.000 0.000 0.204 375 N C 1.201 176.673 175.510 -0.063 0.000 1.166 375 N CA 0.881 53.897 53.050 -0.056 0.000 0.831 375 N CB 0.685 39.134 38.487 -0.063 0.000 1.008 375 N HN 0.201 nan 8.380 nan 0.000 0.472 376 G N 1.467 110.236 108.800 -0.052 0.000 2.270 376 G HA2 -0.417 3.542 3.960 -0.000 0.000 0.268 376 G HA3 -0.417 3.542 3.960 -0.000 0.000 0.268 376 G C 1.034 175.880 174.900 -0.090 0.000 0.982 376 G CA 0.884 45.958 45.100 -0.044 0.000 0.628 376 G HN 0.483 nan 8.290 nan 0.000 0.544 377 K N -0.768 119.526 120.400 -0.177 0.000 2.113 377 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 377 K C 2.089 178.413 176.600 -0.461 0.000 1.047 377 K CA 1.642 57.715 56.287 -0.357 0.000 0.928 377 K CB -0.306 31.858 32.500 -0.560 0.000 0.716 377 K HN 0.471 nan 8.250 nan 0.000 0.446 378 F N 3.006 122.685 119.950 -0.451 0.000 2.045 378 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 378 F C 1.652 177.435 175.800 -0.028 0.000 1.114 378 F CA 1.871 59.713 58.000 -0.263 0.000 1.207 378 F CB -0.554 38.347 39.000 -0.164 0.000 0.964 378 F HN 0.087 nan 8.300 nan 0.000 0.486 379 D N -0.171 119.975 120.400 -0.424 0.000 2.182 379 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 379 D C 2.189 178.418 176.300 -0.119 0.000 0.986 379 D CA 1.537 55.297 54.000 -0.400 0.000 0.847 379 D CB -0.278 40.417 40.800 -0.174 0.000 0.942 379 D HN 0.568 nan 8.370 nan 0.000 0.467 380 Q N -0.448 119.315 119.800 -0.061 0.000 1.990 380 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 380 Q C 2.264 178.392 176.000 0.214 0.000 0.980 380 Q CA 0.952 56.799 55.803 0.073 0.000 0.832 380 Q CB -0.084 28.703 28.738 0.083 0.000 0.897 380 Q HN 0.335 nan 8.270 nan 0.000 0.427 381 W N 0.089 121.383 121.300 -0.009 0.000 2.325 381 W HA -0.224 4.436 4.660 -0.000 0.000 0.299 381 W C 2.036 178.531 176.519 -0.040 0.000 1.215 381 W CA 0.626 57.969 57.345 -0.002 0.000 1.244 381 W CB -1.183 28.307 29.460 0.050 0.000 1.140 381 W HN 0.180 nan 8.180 nan 0.000 0.523 382 F N 1.625 121.567 119.950 -0.012 0.000 2.075 382 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 382 F C 2.158 177.944 175.800 -0.023 0.000 1.113 382 F CA 2.343 60.279 58.000 -0.107 0.000 1.218 382 F CB -0.522 38.240 39.000 -0.396 0.000 0.984 382 F HN -0.258 nan 8.300 nan 0.000 0.472 383 D N 0.063 120.539 120.400 0.126 0.000 2.078 383 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 383 D C 2.139 178.432 176.300 -0.012 0.000 0.990 383 D CA 1.306 55.343 54.000 0.062 0.000 0.827 383 D CB -0.636 40.228 40.800 0.106 0.000 0.975 383 D HN 0.262 nan 8.370 nan 0.000 0.451 384 E N 0.339 120.561 120.200 0.036 0.000 2.253 384 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 384 E C 1.898 178.509 176.600 0.018 0.000 1.014 384 E CA 0.558 56.990 56.400 0.053 0.000 0.823 384 E CB -0.053 29.705 29.700 0.097 0.000 0.736 384 E HN 0.245 nan 8.360 nan 0.000 0.478 385 L N -1.630 119.499 121.223 -0.157 0.000 2.546 385 L HA 0.108 4.448 4.340 -0.000 0.000 0.182 385 L C 1.783 178.408 176.870 -0.408 0.000 1.167 385 L CA 1.077 55.647 54.840 -0.450 0.000 0.845 385 L CB -0.957 40.613 42.059 -0.815 0.000 1.134 385 L HN -0.141 nan 8.230 nan 0.000 0.500 386 F N 1.285 121.033 119.950 -0.336 0.000 2.546 386 F HA 0.153 4.680 4.527 -0.000 0.000 0.298 386 F C 2.385 178.072 175.800 -0.187 0.000 1.120 386 F CA 0.530 58.336 58.000 -0.323 0.000 1.456 386 F CB -1.694 36.870 39.000 -0.726 0.000 1.088 386 F HN 0.241 nan 8.300 nan 0.000 0.572 387 G N 0.832 109.625 108.800 -0.011 0.000 2.631 387 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.219 387 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.219 387 G C 1.357 176.285 174.900 0.047 0.000 1.214 387 G CA 1.276 46.392 45.100 0.027 0.000 0.785 387 G HN 0.310 nan 8.290 nan 0.000 0.596 388 N N 1.207 119.934 118.700 0.046 0.000 2.617 388 N HA 0.118 4.858 4.740 -0.000 0.000 0.198 388 N C 0.130 175.665 175.510 0.041 0.000 1.317 388 N CA 0.718 53.791 53.050 0.039 0.000 0.892 388 N CB -0.208 38.295 38.487 0.026 0.000 1.041 388 N HN 0.350 nan 8.380 nan 0.000 0.450 389 D N -0.712 119.720 120.400 0.054 0.000 3.091 389 D HA -0.189 4.451 4.640 -0.000 0.000 0.215 389 D C 0.568 176.876 176.300 0.013 0.000 1.214 389 D CA 1.249 55.276 54.000 0.044 0.000 0.870 389 D CB -0.667 40.191 40.800 0.096 0.000 0.874 389 D HN 0.498 nan 8.370 nan 0.000 0.393 390 T N -1.281 113.210 114.554 -0.106 0.000 2.980 390 T HA 0.225 4.575 4.350 -0.000 0.000 0.252 390 T C 0.755 175.109 174.700 -0.577 0.000 0.962 390 T CA -0.372 61.566 62.100 -0.269 0.000 0.932 390 T CB -0.132 68.511 68.868 -0.375 0.000 1.188 390 T HN 0.128 nan 8.240 nan 0.000 0.500 391 F N 3.461 123.224 119.950 -0.311 0.000 2.411 391 F HA 0.551 5.078 4.527 -0.000 0.000 0.355 391 F C 0.598 175.989 175.800 -0.680 0.000 1.117 391 F CA -0.676 57.147 58.000 -0.294 0.000 1.139 391 F CB 0.604 39.617 39.000 0.022 0.000 1.120 391 F HN 0.174 nan 8.300 nan 0.000 0.493 392 H N 4.482 123.616 119.070 0.107 0.000 2.771 392 H HA 0.625 5.181 4.556 -0.000 0.000 0.361 392 H C -1.313 174.074 175.328 0.099 0.000 1.108 392 H CA -0.928 55.156 56.048 0.059 0.000 1.201 392 H CB 2.097 31.860 29.762 0.003 0.000 1.681 392 H HN 0.351 nan 8.280 nan 0.000 0.534 393 L N 2.182 123.521 121.223 0.193 0.000 2.431 393 L HA 0.236 4.576 4.340 -0.000 0.000 0.266 393 L C -0.324 176.673 176.870 0.211 0.000 0.978 393 L CA -1.063 53.893 54.840 0.193 0.000 0.822 393 L CB 0.536 42.682 42.059 0.146 0.000 1.310 393 L HN 0.463 nan 8.230 nan 0.000 0.409 394 Y N 1.384 121.752 120.300 0.113 0.000 2.480 394 Y HA 0.469 5.019 4.550 -0.000 0.000 0.338 394 Y C -0.402 175.554 175.900 0.094 0.000 1.220 394 Y CA 0.079 58.240 58.100 0.103 0.000 1.430 394 Y CB 0.776 39.293 38.460 0.095 0.000 1.311 394 Y HN 0.771 nan 8.280 nan 0.000 0.575 395 D N 2.591 122.723 120.400 -0.446 0.000 2.780 395 D HA 0.468 5.108 4.640 -0.000 0.000 0.242 395 D C -0.553 175.575 176.300 -0.286 0.000 1.135 395 D CA 0.167 54.057 54.000 -0.184 0.000 0.859 395 D CB 2.079 42.819 40.800 -0.100 0.000 1.530 395 D HN 0.621 nan 8.370 nan 0.000 0.493 396 S N 2.543 118.292 115.700 0.081 0.000 7.230 396 S HA 0.032 4.502 4.470 -0.000 0.000 0.054 396 S C -0.033 174.763 174.600 0.327 0.000 1.493 396 S CA 0.707 58.999 58.200 0.154 0.000 1.010 396 S CB -1.098 62.201 63.200 0.165 0.000 1.130 396 S HN 0.824 nan 8.310 nan 0.000 0.543 397 F N 0.461 120.512 119.950 0.168 0.000 2.131 397 F HA -0.099 4.428 4.527 0.000 0.000 0.550 397 F C 0.023 175.866 175.800 0.071 0.000 0.507 397 F CA 1.530 59.590 58.000 0.100 0.000 1.766 397 F CB -1.404 37.633 39.000 0.063 0.000 2.541 397 F HN 0.704 nan 8.300 nan 0.000 0.248 398 A N 2.630 125.501 122.820 0.086 0.000 2.805 398 A HA 0.440 4.760 4.320 -0.000 0.000 0.301 398 A C 0.414 177.983 177.584 -0.025 0.000 1.557 398 A CA 0.481 52.513 52.037 -0.007 0.000 1.254 398 A CB -0.722 18.312 19.000 0.056 0.000 1.114 398 A HN 0.404 nan 8.150 nan 0.000 0.553 399 E N 0.402 120.526 120.200 -0.127 0.000 0.841 399 E HA -0.165 4.185 4.350 -0.000 0.000 0.365 399 E C 0.393 176.977 176.600 -0.026 0.000 0.636 399 E CA 0.825 57.163 56.400 -0.103 0.000 1.382 399 E CB -0.255 29.381 29.700 -0.108 0.000 0.296 399 E HN 0.816 nan 8.360 nan 0.000 0.370 400 A N 3.938 126.739 122.820 -0.032 0.000 2.306 400 A HA 0.283 4.603 4.320 -0.000 0.000 0.314 400 A C 0.264 177.829 177.584 -0.031 0.000 1.164 400 A CA -0.620 51.419 52.037 0.003 0.000 0.822 400 A CB 1.216 20.185 19.000 -0.052 0.000 1.130 400 A HN 0.601 nan 8.150 nan 0.000 0.496 401 E N 1.044 121.240 120.200 -0.006 0.000 2.312 401 E HA 0.203 4.553 4.350 -0.000 0.000 0.259 401 E C 0.506 177.092 176.600 -0.023 0.000 1.122 401 E CA -0.101 56.289 56.400 -0.016 0.000 0.922 401 E CB 1.047 30.743 29.700 -0.006 0.000 1.109 401 E HN 0.629 nan 8.360 nan 0.000 0.442 402 T N 2.076 116.617 114.554 -0.022 0.000 2.614 402 T HA -0.162 4.188 4.350 -0.000 0.000 0.263 402 T C 0.983 175.667 174.700 -0.027 0.000 1.055 402 T CA 1.954 64.041 62.100 -0.023 0.000 1.162 402 T CB -0.348 68.512 68.868 -0.013 0.000 0.863 402 T HN 0.463 nan 8.240 nan 0.000 0.414 403 D N -0.092 120.294 120.400 -0.023 0.000 2.218 403 D HA -0.020 4.620 4.640 -0.000 0.000 0.204 403 D C 2.251 178.534 176.300 -0.028 0.000 0.976 403 D CA 0.596 54.578 54.000 -0.030 0.000 0.853 403 D CB -0.083 40.703 40.800 -0.023 0.000 0.939 403 D HN 0.084 nan 8.370 nan 0.000 0.481 404 R N 0.128 120.622 120.500 -0.010 0.000 2.070 404 R HA -0.072 4.268 4.340 -0.000 0.000 0.233 404 R C 1.909 178.232 176.300 0.038 0.000 1.137 404 R CA 0.875 56.985 56.100 0.016 0.000 0.945 404 R CB -0.688 29.632 30.300 0.033 0.000 0.845 404 R HN 0.147 nan 8.270 nan 0.000 0.430 405 L N 0.058 121.289 121.223 0.014 0.000 1.988 405 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 405 L C 1.911 178.759 176.870 -0.037 0.000 1.071 405 L CA 1.650 56.484 54.840 -0.010 0.000 0.744 405 L CB -0.953 41.049 42.059 -0.095 0.000 0.893 405 L HN 0.248 nan 8.230 nan 0.000 0.433 406 L N 0.058 121.231 121.223 -0.084 0.000 2.089 406 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 406 L C 2.637 179.374 176.870 -0.221 0.000 1.079 406 L CA 2.070 56.794 54.840 -0.193 0.000 0.758 406 L CB -1.244 40.714 42.059 -0.168 0.000 0.891 406 L HN 0.412 nan 8.230 nan 0.000 0.433 407 A N -0.566 122.191 122.820 -0.106 0.000 1.851 407 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 407 A C 2.309 179.882 177.584 -0.018 0.000 1.195 407 A CA 2.101 54.095 52.037 -0.071 0.000 0.622 407 A CB -0.466 18.514 19.000 -0.034 0.000 0.831 407 A HN 0.437 nan 8.150 nan 0.000 0.444 408 K N -0.232 120.198 120.400 0.051 0.000 2.057 408 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 408 K C 1.931 178.628 176.600 0.161 0.000 1.049 408 K CA 1.422 57.807 56.287 0.163 0.000 0.931 408 K CB -0.513 32.152 32.500 0.275 0.000 0.714 408 K HN 0.507 nan 8.250 nan 0.000 0.440 409 L N 0.839 122.089 121.223 0.044 0.000 2.046 409 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 409 L C 2.706 179.547 176.870 -0.048 0.000 1.077 409 L CA 1.182 56.033 54.840 0.018 0.000 0.747 409 L CB -0.807 41.219 42.059 -0.054 0.000 0.896 409 L HN 0.182 nan 8.230 nan 0.000 0.432 410 A N -0.687 121.965 122.820 -0.280 0.000 1.972 410 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 410 A C 2.226 179.857 177.584 0.078 0.000 1.169 410 A CA 1.412 53.308 52.037 -0.234 0.000 0.635 410 A CB -0.784 18.050 19.000 -0.277 0.000 0.810 410 A HN 0.472 nan 8.150 nan 0.000 0.446 411 Y N 0.526 120.802 120.300 -0.041 0.000 2.114 411 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 411 Y C 2.307 178.212 175.900 0.009 0.000 1.143 411 Y CA 1.871 59.964 58.100 -0.010 0.000 1.135 411 Y CB -0.663 37.791 38.460 -0.011 0.000 0.980 411 Y HN 0.314 nan 8.280 nan 0.000 0.499 412 M N -0.430 119.102 119.600 -0.112 0.000 2.065 412 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 412 M C 2.314 178.544 176.300 -0.117 0.000 1.069 412 M CA 2.231 57.402 55.300 -0.215 0.000 1.110 412 M CB -0.536 32.052 32.600 -0.020 0.000 1.328 412 M HN 0.093 nan 8.290 nan 0.000 0.405 413 R N 0.777 121.314 120.500 0.062 0.000 2.088 413 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 413 R C 2.046 178.368 176.300 0.037 0.000 1.136 413 R CA 2.670 58.831 56.100 0.100 0.000 0.926 413 R CB -1.016 29.478 30.300 0.323 0.000 0.837 413 R HN 0.287 nan 8.270 nan 0.000 0.429 414 S N -0.738 115.008 115.700 0.076 0.000 2.388 414 S HA 0.124 4.594 4.470 -0.000 0.000 0.223 414 S C 1.761 176.368 174.600 0.012 0.000 1.034 414 S CA 0.774 59.008 58.200 0.057 0.000 0.963 414 S CB -0.392 62.869 63.200 0.103 0.000 0.827 414 S HN 0.637 nan 8.310 nan 0.000 0.481 415 G N 2.031 110.820 108.800 -0.019 0.000 2.547 415 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 415 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 415 G C 1.161 175.904 174.900 -0.261 0.000 1.254 415 G CA 0.332 45.385 45.100 -0.079 0.000 0.817 415 G HN 0.410 nan 8.290 nan 0.000 0.551 416 L N 0.949 121.864 121.223 -0.513 0.000 2.465 416 L HA 0.192 4.532 4.340 -0.000 0.000 0.224 416 L C 2.019 178.739 176.870 -0.250 0.000 1.145 416 L CA 0.505 55.086 54.840 -0.431 0.000 0.834 416 L CB -0.386 41.288 42.059 -0.642 0.000 0.944 416 L HN 0.485 nan 8.230 nan 0.000 0.451 417 G N -0.404 108.293 108.800 -0.172 0.000 2.160 417 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 417 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 417 G C 0.293 175.137 174.900 -0.093 0.000 1.022 417 G CA -0.047 44.991 45.100 -0.104 0.000 0.741 417 G HN 0.323 nan 8.290 nan 0.000 0.508 418 C N 0.336 119.580 119.300 -0.094 0.000 2.703 418 C HA 0.306 4.766 4.460 -0.000 0.000 0.411 418 C C 1.684 176.629 174.990 -0.075 0.000 1.290 418 C CA 0.371 59.350 59.018 -0.065 0.000 2.054 418 C CB 0.486 28.208 27.740 -0.030 0.000 2.732 418 C HN 0.595 nan 8.230 nan 0.000 0.650 419 D N 0.067 120.408 120.400 -0.100 0.000 2.379 419 D HA 0.090 4.730 4.640 -0.000 0.000 0.218 419 D C -0.193 176.006 176.300 -0.168 0.000 1.006 419 D CA 0.966 54.879 54.000 -0.145 0.000 0.893 419 D CB 0.430 41.120 40.800 -0.183 0.000 1.019 419 D HN 0.372 nan 8.370 nan 0.000 0.503 420 V N 2.354 122.189 119.914 -0.131 0.000 2.588 420 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 420 V C -0.439 175.666 176.094 0.018 0.000 1.042 420 V CA -0.781 61.460 62.300 -0.098 0.000 0.877 420 V CB 2.901 34.650 31.823 -0.123 0.000 0.996 420 V HN -0.030 nan 8.190 nan 0.000 0.425 421 I N 5.402 126.004 120.570 0.053 0.000 2.410 421 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 421 I C -0.669 175.534 176.117 0.144 0.000 1.009 421 I CA -0.404 60.966 61.300 0.115 0.000 1.111 421 I CB 1.859 39.951 38.000 0.155 0.000 1.262 421 I HN 0.411 nan 8.210 nan 0.000 0.443 422 I N 7.237 127.903 120.570 0.161 0.000 2.315 422 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 422 I C -0.231 175.970 176.117 0.139 0.000 1.006 422 I CA -0.739 60.659 61.300 0.164 0.000 1.265 422 I CB 1.574 39.676 38.000 0.170 0.000 1.387 422 I HN 0.312 nan 8.210 nan 0.000 0.475 423 L N 7.111 128.411 121.223 0.128 0.000 2.366 423 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 423 L C -0.444 176.493 176.870 0.111 0.000 1.010 423 L CA -0.202 54.700 54.840 0.103 0.000 0.879 423 L CB 0.894 43.009 42.059 0.094 0.000 1.228 423 L HN 0.408 nan 8.230 nan 0.000 0.439 424 D N 4.541 125.012 120.400 0.118 0.000 2.317 424 D HA 0.207 4.847 4.640 -0.000 0.000 0.252 424 D C -0.414 176.022 176.300 0.227 0.000 1.174 424 D CA 0.685 54.775 54.000 0.150 0.000 0.866 424 D CB 0.272 41.161 40.800 0.148 0.000 1.127 424 D HN 0.627 nan 8.370 nan 0.000 0.467 425 H N 3.318 122.451 119.070 0.104 0.000 3.609 425 H HA -0.175 4.381 4.556 -0.000 0.000 0.357 425 H C -0.059 175.305 175.328 0.060 0.000 1.049 425 H CA 0.083 56.202 56.048 0.119 0.000 1.107 425 H CB -1.044 28.774 29.762 0.093 0.000 1.488 425 H HN 0.635 nan 8.280 nan 0.000 0.379 426 I N 2.687 123.431 120.570 0.290 0.000 3.749 426 I HA -0.002 4.168 4.170 -0.000 0.000 0.314 426 I C 0.823 177.053 176.117 0.188 0.000 1.278 426 I CA 0.634 62.044 61.300 0.183 0.000 1.158 426 I CB 0.001 38.068 38.000 0.111 0.000 1.018 426 I HN 0.340 nan 8.210 nan 0.000 0.435 427 S N 0.428 116.339 115.700 0.352 0.000 2.503 427 S HA 0.323 4.793 4.470 -0.000 0.000 0.215 427 S C 0.887 175.503 174.600 0.027 0.000 1.003 427 S CA -0.104 58.216 58.200 0.199 0.000 0.910 427 S CB 0.168 63.548 63.200 0.300 0.000 0.790 427 S HN 0.281 nan 8.310 nan 0.000 0.514 428 I N 3.445 123.955 120.570 -0.100 0.000 2.293 428 I HA 0.077 4.247 4.170 -0.000 0.000 0.299 428 I C 1.295 177.351 176.117 -0.102 0.000 1.153 428 I CA -0.430 60.748 61.300 -0.202 0.000 1.302 428 I CB 0.452 38.245 38.000 -0.345 0.000 1.460 428 I HN 0.063 nan 8.210 nan 0.000 0.552 429 V N 4.353 124.226 119.914 -0.069 0.000 2.284 429 V HA 0.042 4.162 4.120 -0.000 0.000 0.236 429 V C 1.139 177.201 176.094 -0.053 0.000 1.044 429 V CA 0.304 62.578 62.300 -0.044 0.000 1.019 429 V CB -0.428 31.381 31.823 -0.024 0.000 0.657 429 V HN 0.472 nan 8.190 nan 0.000 0.465 430 V N 0.540 120.422 119.914 -0.053 0.000 6.241 430 V HA -0.142 3.978 4.120 -0.000 0.000 0.296 430 V C 0.036 176.110 176.094 -0.033 0.000 0.558 430 V CA 0.997 63.268 62.300 -0.049 0.000 0.647 430 V CB -2.630 29.157 31.823 -0.061 0.000 0.380 430 V HN 1.073 nan 8.190 nan 0.000 0.685 431 S N 0.458 116.143 115.700 -0.025 0.000 2.618 431 S HA 0.836 5.306 4.470 -0.000 0.000 0.277 431 S C 0.604 175.196 174.600 -0.014 0.000 1.138 431 S CA 0.184 58.374 58.200 -0.017 0.000 0.844 431 S CB 2.101 65.292 63.200 -0.014 0.000 1.127 431 S HN 2.248 nan 8.310 nan 0.000 0.474 432 A N 2.866 125.679 122.820 -0.011 0.000 1.694 432 A HA 0.031 4.351 4.320 -0.000 0.000 0.309 432 A C 0.650 178.229 177.584 -0.009 0.000 1.116 432 A CA 1.057 53.088 52.037 -0.009 0.000 1.300 432 A CB -1.885 17.112 19.000 -0.006 0.000 0.852 432 A HN 1.480 nan 8.150 nan 0.000 0.259 433 S N 1.684 117.377 115.700 -0.010 0.000 2.505 433 S HA 0.574 5.044 4.470 -0.000 0.000 0.276 433 S C 0.920 175.515 174.600 -0.008 0.000 1.274 433 S CA 0.196 58.390 58.200 -0.010 0.000 1.053 433 S CB 1.293 64.485 63.200 -0.013 0.000 0.919 433 S HN 2.219 nan 8.310 nan 0.000 0.490 434 G N 2.119 110.916 108.800 -0.006 0.000 2.598 434 G HA2 0.067 4.027 3.960 -0.000 0.000 0.221 434 G HA3 0.067 4.027 3.960 -0.000 0.000 0.221 434 G C -0.757 174.140 174.900 -0.004 0.000 1.019 434 G CA -0.680 44.417 45.100 -0.005 0.000 0.912 434 G HN 0.701 nan 8.290 nan 0.000 0.574 435 E N 1.589 121.787 120.200 -0.003 0.000 2.361 435 E HA 0.450 4.800 4.350 -0.000 0.000 0.270 435 E C 0.470 177.070 176.600 -0.001 0.000 0.911 435 E CA -0.296 56.102 56.400 -0.002 0.000 0.818 435 E CB 1.587 31.287 29.700 -0.001 0.000 1.332 435 E HN 0.564 nan 8.360 nan 0.000 0.402 436 S N 2.811 118.511 115.700 -0.001 0.000 2.511 436 S HA -0.187 4.283 4.470 -0.000 0.000 0.279 436 S C 0.300 174.900 174.600 0.001 0.000 1.330 436 S CA -0.088 58.112 58.200 -0.000 0.000 1.017 436 S CB 0.157 63.358 63.200 0.000 0.000 0.800 436 S HN 0.576 nan 8.310 nan 0.000 0.498 437 D N 1.466 121.867 120.400 0.001 0.000 6.368 437 D HA -0.145 4.495 4.640 -0.000 0.000 0.115 437 D C 0.713 177.015 176.300 0.003 0.000 0.928 437 D CA 1.208 55.210 54.000 0.002 0.000 0.877 437 D CB -0.064 40.739 40.800 0.004 0.000 1.330 437 D HN 0.807 nan 8.370 nan 0.000 0.733 438 E N 2.027 122.229 120.200 0.003 0.000 2.515 438 E HA -0.143 4.207 4.350 -0.000 0.000 0.201 438 E C 1.573 178.179 176.600 0.009 0.000 1.071 438 E CA 0.185 56.587 56.400 0.004 0.000 0.880 438 E CB 0.133 29.834 29.700 0.001 0.000 0.828 438 E HN 0.385 nan 8.360 nan 0.000 0.540 439 R N 0.888 121.394 120.500 0.010 0.000 2.159 439 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 439 R C 2.167 178.475 176.300 0.013 0.000 1.131 439 R CA 0.777 56.884 56.100 0.013 0.000 0.982 439 R CB -0.047 30.260 30.300 0.011 0.000 0.868 439 R HN -0.082 nan 8.270 nan 0.000 0.453 440 K N 0.209 120.615 120.400 0.010 0.000 2.314 440 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 440 K C 1.789 178.396 176.600 0.011 0.000 1.045 440 K CA 0.661 56.954 56.287 0.010 0.000 0.988 440 K CB 0.281 32.785 32.500 0.008 0.000 0.783 440 K HN 0.075 nan 8.250 nan 0.000 0.484 441 M N 0.339 119.945 119.600 0.010 0.000 2.123 441 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 441 M C 2.257 178.566 176.300 0.015 0.000 1.069 441 M CA 0.935 56.240 55.300 0.009 0.000 1.133 441 M CB -1.006 31.597 32.600 0.004 0.000 1.356 441 M HN 0.026 nan 8.290 nan 0.000 0.415 442 I N 1.668 122.250 120.570 0.019 0.000 2.163 442 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 442 I C 1.753 177.886 176.117 0.028 0.000 1.085 442 I CA 1.947 63.263 61.300 0.027 0.000 1.347 442 I CB -0.525 37.493 38.000 0.031 0.000 1.044 442 I HN 0.247 nan 8.210 nan 0.000 0.408 443 D N 0.054 120.468 120.400 0.023 0.000 2.144 443 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 443 D C 1.893 178.207 176.300 0.024 0.000 0.978 443 D CA 1.100 55.114 54.000 0.023 0.000 0.833 443 D CB -0.665 40.147 40.800 0.019 0.000 0.961 443 D HN 0.462 nan 8.370 nan 0.000 0.470 444 N N 0.474 119.187 118.700 0.021 0.000 2.409 444 N HA -0.084 4.655 4.740 -0.000 0.000 0.179 444 N C 1.766 177.291 175.510 0.026 0.000 1.032 444 N CA 0.061 53.124 53.050 0.021 0.000 0.898 444 N CB 0.127 38.623 38.487 0.015 0.000 0.971 444 N HN 0.079 nan 8.380 nan 0.000 0.441 445 L N 1.255 122.495 121.223 0.027 0.000 2.005 445 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 445 L C 2.239 179.137 176.870 0.047 0.000 1.072 445 L CA 1.349 56.208 54.840 0.032 0.000 0.744 445 L CB -0.951 41.126 42.059 0.030 0.000 0.895 445 L HN 0.052 nan 8.230 nan 0.000 0.433 446 M N -0.224 119.404 119.600 0.047 0.000 2.255 446 M HA -0.258 4.222 4.480 -0.000 0.000 0.260 446 M C 2.336 178.670 176.300 0.056 0.000 1.069 446 M CA 2.672 58.003 55.300 0.053 0.000 1.089 446 M CB -1.732 30.894 32.600 0.043 0.000 1.269 446 M HN 0.586 nan 8.290 nan 0.000 0.434 447 T N -1.452 113.129 114.554 0.045 0.000 2.755 447 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 447 T C 1.775 176.510 174.700 0.058 0.000 1.041 447 T CA 1.962 64.088 62.100 0.045 0.000 1.147 447 T CB -0.408 68.481 68.868 0.034 0.000 0.847 447 T HN 0.411 nan 8.240 nan 0.000 0.478 448 K N 0.345 120.783 120.400 0.064 0.000 2.098 448 K HA 0.282 4.602 4.320 -0.000 0.000 0.203 448 K C 2.392 179.077 176.600 0.141 0.000 1.051 448 K CA 0.733 57.069 56.287 0.081 0.000 0.957 448 K CB -0.189 32.342 32.500 0.053 0.000 0.738 448 K HN 0.331 nan 8.250 nan 0.000 0.447 449 L N 0.994 122.302 121.223 0.143 0.000 2.005 449 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 449 L C 2.455 179.423 176.870 0.163 0.000 1.072 449 L CA 1.143 56.113 54.840 0.216 0.000 0.744 449 L CB -0.453 41.701 42.059 0.159 0.000 0.895 449 L HN 0.052 nan 8.230 nan 0.000 0.433 450 K N 0.812 121.268 120.400 0.094 0.000 2.074 450 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 450 K C 1.881 178.511 176.600 0.049 0.000 1.048 450 K CA 1.837 58.155 56.287 0.051 0.000 0.926 450 K CB -0.864 31.663 32.500 0.044 0.000 0.713 450 K HN 0.254 nan 8.250 nan 0.000 0.444 451 G N -0.061 108.789 108.800 0.084 0.000 2.404 451 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 451 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 451 G C 1.428 176.404 174.900 0.127 0.000 1.174 451 G CA 0.731 45.883 45.100 0.087 0.000 0.780 451 G HN 0.401 nan 8.290 nan 0.000 0.537 452 F N 2.905 122.865 119.950 0.017 0.000 2.091 452 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 452 F C 2.667 178.476 175.800 0.014 0.000 1.103 452 F CA 1.210 59.221 58.000 0.017 0.000 1.228 452 F CB -0.871 38.141 39.000 0.021 0.000 0.984 452 F HN 0.255 nan 8.300 nan 0.000 0.477 453 A N 0.570 123.186 122.820 -0.339 0.000 1.841 453 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 453 A C 2.404 179.843 177.584 -0.243 0.000 1.199 453 A CA 2.243 54.014 52.037 -0.442 0.000 0.621 453 A CB -1.203 17.666 19.000 -0.220 0.000 0.835 453 A HN 0.489 nan 8.150 nan 0.000 0.445 454 K N -0.086 120.250 120.400 -0.105 0.000 2.152 454 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 454 K C 2.167 178.741 176.600 -0.043 0.000 1.048 454 K CA 1.788 58.041 56.287 -0.055 0.000 0.933 454 K CB -0.136 32.356 32.500 -0.013 0.000 0.721 454 K HN 0.688 nan 8.250 nan 0.000 0.447 455 S N -0.946 114.738 115.700 -0.027 0.000 2.425 455 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 455 S C 1.890 176.485 174.600 -0.007 0.000 1.024 455 S CA 1.045 59.249 58.200 0.005 0.000 0.951 455 S CB -0.159 63.074 63.200 0.055 0.000 0.796 455 S HN 0.417 nan 8.310 nan 0.000 0.498 456 T N -1.808 112.712 114.554 -0.056 0.000 3.054 456 T HA 0.435 4.785 4.350 -0.000 0.000 0.259 456 T C 1.712 176.350 174.700 -0.103 0.000 1.092 456 T CA 0.581 62.646 62.100 -0.059 0.000 1.121 456 T CB -0.588 68.229 68.868 -0.084 0.000 0.912 456 T HN 1.064 nan 8.240 nan 0.000 0.489 457 G N 0.967 109.684 108.800 -0.139 0.000 2.143 457 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 457 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 457 G C 0.151 174.955 174.900 -0.161 0.000 0.991 457 G CA 0.192 45.218 45.100 -0.124 0.000 0.689 457 G HN 0.816 nan 8.290 nan 0.000 0.522 458 V N -0.300 119.476 119.914 -0.230 0.000 3.036 458 V HA 0.665 4.785 4.120 -0.000 0.000 0.308 458 V C 0.831 176.787 176.094 -0.230 0.000 1.070 458 V CA -0.423 61.738 62.300 -0.232 0.000 1.056 458 V CB 1.825 33.481 31.823 -0.278 0.000 1.084 458 V HN 0.430 nan 8.190 nan 0.000 0.471 459 V N 6.087 125.876 119.914 -0.208 0.000 2.406 459 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 459 V C -0.169 175.853 176.094 -0.120 0.000 1.043 459 V CA -0.321 61.863 62.300 -0.193 0.000 0.915 459 V CB 1.135 32.780 31.823 -0.297 0.000 0.988 459 V HN 0.660 nan 8.190 nan 0.000 0.466 460 L N 7.163 128.342 121.223 -0.072 0.000 2.316 460 L HA 0.599 4.939 4.340 -0.000 0.000 0.280 460 L C -0.491 176.427 176.870 0.082 0.000 1.006 460 L CA 0.094 54.936 54.840 0.002 0.000 0.836 460 L CB 1.632 43.675 42.059 -0.027 0.000 1.221 460 L HN 0.425 nan 8.230 nan 0.000 0.418 461 V N 6.092 126.090 119.914 0.140 0.000 2.347 461 V HA 0.541 4.661 4.120 -0.000 0.000 0.280 461 V C -0.247 175.940 176.094 0.154 0.000 1.021 461 V CA -0.535 61.882 62.300 0.195 0.000 0.847 461 V CB 1.585 33.587 31.823 0.299 0.000 0.990 461 V HN 0.504 nan 8.190 nan 0.000 0.444 462 V N 6.433 126.423 119.914 0.127 0.000 2.604 462 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 462 V C -0.165 175.977 176.094 0.080 0.000 1.043 462 V CA -0.558 61.804 62.300 0.104 0.000 0.888 462 V CB 2.227 34.104 31.823 0.090 0.000 0.995 462 V HN 0.659 nan 8.190 nan 0.000 0.429 463 I N 4.111 124.725 120.570 0.074 0.000 2.437 463 I HA 0.638 4.808 4.170 -0.000 0.000 0.298 463 I C 0.043 176.170 176.117 0.018 0.000 0.984 463 I CA -0.352 60.962 61.300 0.025 0.000 1.214 463 I CB 1.573 39.585 38.000 0.020 0.000 1.365 463 I HN 0.848 nan 8.210 nan 0.000 0.469 464 C N 3.513 122.787 119.300 -0.044 0.000 3.080 464 C HA 0.631 5.091 4.460 -0.000 0.000 0.307 464 C C -0.328 174.599 174.990 -0.105 0.000 1.311 464 C CA -0.659 58.354 59.018 -0.007 0.000 1.533 464 C CB 1.939 29.682 27.740 0.005 0.000 1.970 464 C HN 0.771 nan 8.230 nan 0.000 0.467 465 H N -0.298 118.683 119.070 -0.148 0.000 2.693 465 H HA 0.662 5.218 4.556 -0.000 0.000 0.348 465 H C -0.838 174.449 175.328 -0.069 0.000 1.222 465 H CA -0.458 55.510 56.048 -0.134 0.000 1.270 465 H CB 1.637 31.301 29.762 -0.164 0.000 1.798 465 H HN 0.554 nan 8.280 nan 0.000 0.592 466 L N 1.252 122.516 121.223 0.068 0.000 2.325 466 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 466 L C 0.036 176.978 176.870 0.120 0.000 1.023 466 L CA -0.875 54.010 54.840 0.075 0.000 0.811 466 L CB 1.634 43.722 42.059 0.049 0.000 1.249 466 L HN 0.348 nan 8.230 nan 0.000 0.431 467 K N 1.823 122.282 120.400 0.098 0.000 2.448 467 K HA 0.018 4.338 4.320 -0.000 0.000 0.278 467 K C 0.020 176.663 176.600 0.071 0.000 1.009 467 K CA -0.172 56.159 56.287 0.072 0.000 0.995 467 K CB 0.222 32.752 32.500 0.050 0.000 0.917 467 K HN 0.432 nan 8.250 nan 0.000 0.481 468 N N 4.590 123.314 118.700 0.040 0.000 2.416 468 N HA -0.026 4.714 4.740 -0.000 0.000 0.271 468 N C -1.306 174.186 175.510 -0.030 0.000 1.245 468 N CA -0.922 52.131 53.050 0.005 0.000 0.940 468 N CB 0.768 39.259 38.487 0.006 0.000 1.175 468 N HN 0.486 nan 8.380 nan 0.000 0.483 469 P HA -0.105 nan 4.420 nan 0.000 0.215 469 P C -0.256 177.004 177.300 -0.067 0.000 1.153 469 P CA 0.800 63.844 63.100 -0.094 0.000 0.853 469 P CB 0.119 31.704 31.700 -0.191 0.000 0.788 470 D N 0.413 120.771 120.400 -0.072 0.000 2.859 470 D HA -0.155 4.485 4.640 -0.000 0.000 0.215 470 D C 0.375 176.652 176.300 -0.038 0.000 1.253 470 D CA 1.071 55.043 54.000 -0.047 0.000 0.673 470 D CB -0.777 40.006 40.800 -0.030 0.000 0.941 470 D HN 0.152 nan 8.370 nan 0.000 0.394 471 K N 0.541 120.914 120.400 -0.045 0.000 3.230 471 K HA 0.440 4.760 4.320 -0.000 0.000 0.193 471 K C -0.038 176.540 176.600 -0.038 0.000 1.300 471 K CA 0.342 56.609 56.287 -0.034 0.000 0.750 471 K CB -0.290 32.193 32.500 -0.029 0.000 1.138 471 K HN 0.440 nan 8.250 nan 0.000 0.524 472 G N 1.585 110.363 108.800 -0.038 0.000 2.298 472 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.309 472 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.309 472 G C -1.663 173.210 174.900 -0.044 0.000 1.279 472 G CA -0.954 44.125 45.100 -0.035 0.000 1.042 472 G HN 0.039 nan 8.290 nan 0.000 0.480 473 K N 0.343 120.720 120.400 -0.039 0.000 2.144 473 K HA 0.797 5.117 4.320 -0.000 0.000 0.270 473 K C 0.413 176.973 176.600 -0.067 0.000 1.005 473 K CA 0.355 56.619 56.287 -0.038 0.000 0.932 473 K CB 1.341 33.831 32.500 -0.017 0.000 1.021 473 K HN 1.290 nan 8.250 nan 0.000 0.462 474 A N 1.039 123.815 122.820 -0.073 0.000 2.430 474 A HA 0.393 4.713 4.320 -0.000 0.000 0.300 474 A C 0.523 178.090 177.584 -0.029 0.000 1.124 474 A CA -0.619 51.337 52.037 -0.134 0.000 0.766 474 A CB 0.295 19.163 19.000 -0.220 0.000 1.328 474 A HN 0.926 nan 8.150 nan 0.000 0.424 475 H N 0.440 119.501 119.070 -0.015 0.000 2.408 475 H HA -0.270 4.286 4.556 -0.000 0.000 0.268 475 H C 1.003 176.315 175.328 -0.026 0.000 1.158 475 H CA 2.070 58.103 56.048 -0.024 0.000 1.081 475 H CB 0.149 29.893 29.762 -0.029 0.000 1.379 475 H HN 0.749 nan 8.280 nan 0.000 0.466 476 E N 0.763 121.026 120.200 0.105 0.000 2.489 476 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 476 E C 0.536 177.153 176.600 0.029 0.000 1.057 476 E CA 0.391 56.819 56.400 0.047 0.000 0.866 476 E CB 0.410 30.130 29.700 0.033 0.000 0.916 476 E HN 0.619 nan 8.360 nan 0.000 0.500 477 E N 0.469 120.689 120.200 0.033 0.000 2.734 477 E HA 0.307 4.657 4.350 -0.000 0.000 0.211 477 E C 0.167 176.783 176.600 0.027 0.000 0.991 477 E CA 0.064 56.476 56.400 0.021 0.000 1.065 477 E CB 0.738 30.444 29.700 0.011 0.000 1.047 477 E HN 0.319 nan 8.360 nan 0.000 0.470 478 G N 2.168 110.989 108.800 0.037 0.000 2.627 478 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.214 478 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.214 478 G C -0.778 174.160 174.900 0.063 0.000 1.331 478 G CA -0.438 44.687 45.100 0.040 0.000 0.891 478 G HN 0.372 nan 8.290 nan 0.000 0.539 479 R N -1.297 119.241 120.500 0.062 0.000 1.214 479 R HA -0.077 4.263 4.340 -0.000 0.000 0.422 479 R C -2.912 173.458 176.300 0.116 0.000 1.262 479 R CA 0.358 56.507 56.100 0.082 0.000 0.706 479 R CB -1.306 29.043 30.300 0.081 0.000 2.601 479 R HN 0.867 nan 8.270 nan 0.000 0.510 480 P HA 0.058 nan 4.420 nan 0.000 0.268 480 P C 0.187 177.526 177.300 0.065 0.000 1.205 480 P CA -0.296 62.826 63.100 0.036 0.000 0.771 480 P CB 1.282 32.992 31.700 0.018 0.000 0.858 481 V N 2.627 122.528 119.914 -0.022 0.000 2.834 481 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 481 V C 0.101 176.187 176.094 -0.013 0.000 1.066 481 V CA 0.206 62.478 62.300 -0.046 0.000 1.052 481 V CB 1.218 32.898 31.823 -0.237 0.000 1.021 481 V HN 0.905 nan 8.190 nan 0.000 0.480 482 S N 4.811 120.520 115.700 0.014 0.000 2.632 482 S HA 0.513 4.983 4.470 -0.000 0.000 0.289 482 S C 0.653 175.250 174.600 -0.006 0.000 1.115 482 S CA -0.704 57.498 58.200 0.002 0.000 0.889 482 S CB 1.467 64.678 63.200 0.018 0.000 1.116 482 S HN 0.685 nan 8.310 nan 0.000 0.486 483 I N 1.316 121.879 120.570 -0.011 0.000 2.657 483 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 483 I C 2.637 178.754 176.117 0.000 0.000 1.212 483 I CA 1.638 62.932 61.300 -0.011 0.000 1.453 483 I CB -0.939 37.054 38.000 -0.011 0.000 1.092 483 I HN 0.953 nan 8.210 nan 0.000 0.452 484 T N -3.022 111.537 114.554 0.009 0.000 2.942 484 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 484 T C 1.445 176.160 174.700 0.026 0.000 1.062 484 T CA 0.755 62.864 62.100 0.015 0.000 1.139 484 T CB -0.282 68.595 68.868 0.015 0.000 0.883 484 T HN 0.149 nan 8.240 nan 0.000 0.468 485 D N 1.389 121.813 120.400 0.039 0.000 2.309 485 D HA 0.053 4.693 4.640 -0.000 0.000 0.212 485 D C 0.584 176.915 176.300 0.051 0.000 0.968 485 D CA 0.305 54.349 54.000 0.074 0.000 0.882 485 D CB -0.484 40.399 40.800 0.138 0.000 0.918 485 D HN 0.453 nan 8.370 nan 0.000 0.503 486 L N 1.833 123.067 121.223 0.018 0.000 2.562 486 L HA 0.023 4.363 4.340 -0.000 0.000 0.271 486 L C 1.270 178.154 176.870 0.023 0.000 1.167 486 L CA -0.011 54.834 54.840 0.008 0.000 0.917 486 L CB 0.296 42.352 42.059 -0.005 0.000 1.187 486 L HN -0.119 nan 8.230 nan 0.000 0.482 487 R N 2.406 122.925 120.500 0.033 0.000 2.817 487 R HA 0.170 4.510 4.340 -0.000 0.000 0.264 487 R C 0.442 176.762 176.300 0.033 0.000 1.009 487 R CA 0.909 57.034 56.100 0.041 0.000 1.133 487 R CB 0.380 30.715 30.300 0.057 0.000 1.013 487 R HN 0.897 nan 8.270 nan 0.000 0.453 488 G N 1.394 110.213 108.800 0.032 0.000 3.396 488 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.682 488 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.682 488 G C -0.403 174.511 174.900 0.022 0.000 0.924 488 G CA -0.295 44.822 45.100 0.028 0.000 0.770 488 G HN 0.538 nan 8.290 nan 0.000 0.484 489 S N 1.404 117.115 115.700 0.019 0.000 2.887 489 S HA 0.312 4.782 4.470 -0.000 0.000 0.337 489 S C 1.875 176.484 174.600 0.016 0.000 1.209 489 S CA 0.892 59.102 58.200 0.016 0.000 1.186 489 S CB 0.474 63.682 63.200 0.014 0.000 0.925 489 S HN 2.231 nan 8.310 nan 0.000 0.522 490 G N 3.030 111.838 108.800 0.014 0.000 2.093 490 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.268 490 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.268 490 G C 0.970 175.878 174.900 0.014 0.000 0.697 490 G CA 0.483 45.590 45.100 0.013 0.000 0.827 490 G HN 0.882 nan 8.290 nan 0.000 0.445 491 A N 0.044 122.874 122.820 0.016 0.000 1.901 491 A HA 0.269 4.589 4.320 -0.000 0.000 0.210 491 A C 2.315 179.911 177.584 0.020 0.000 1.208 491 A CA 1.402 53.450 52.037 0.018 0.000 0.644 491 A CB -0.185 18.827 19.000 0.021 0.000 0.863 491 A HN 0.754 nan 8.150 nan 0.000 0.454 492 L N 0.397 121.633 121.223 0.022 0.000 2.083 492 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 492 L C 2.170 179.050 176.870 0.017 0.000 1.083 492 L CA 2.162 57.015 54.840 0.023 0.000 0.752 492 L CB -1.416 40.657 42.059 0.024 0.000 0.899 492 L HN 0.509 nan 8.230 nan 0.000 0.433 493 R N -0.217 120.290 120.500 0.012 0.000 2.371 493 R HA -0.159 4.181 4.340 -0.000 0.000 0.226 493 R C 1.643 177.949 176.300 0.010 0.000 1.132 493 R CA 1.479 57.584 56.100 0.008 0.000 1.027 493 R CB -0.145 30.159 30.300 0.005 0.000 0.848 493 R HN 0.667 nan 8.270 nan 0.000 0.479 494 Q N -1.025 118.783 119.800 0.015 0.000 2.586 494 Q HA 0.125 4.465 4.340 -0.000 0.000 0.243 494 Q C 1.634 177.647 176.000 0.021 0.000 0.846 494 Q CA -0.324 55.489 55.803 0.016 0.000 0.959 494 Q CB 0.251 28.998 28.738 0.015 0.000 1.227 494 Q HN 0.164 nan 8.270 nan 0.000 0.611 495 L N 1.572 122.809 121.223 0.024 0.000 2.141 495 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 495 L C 1.250 178.139 176.870 0.031 0.000 1.094 495 L CA 1.208 56.065 54.840 0.028 0.000 0.763 495 L CB -1.203 40.876 42.059 0.032 0.000 0.908 495 L HN 0.138 nan 8.230 nan 0.000 0.437 496 S N -0.969 114.750 115.700 0.031 0.000 2.601 496 S HA 0.176 4.646 4.470 -0.000 0.000 0.271 496 S C 0.701 175.324 174.600 0.038 0.000 1.305 496 S CA -0.734 57.487 58.200 0.036 0.000 1.022 496 S CB 1.480 64.701 63.200 0.035 0.000 0.940 496 S HN 0.188 nan 8.310 nan 0.000 0.525 497 D N 0.676 121.106 120.400 0.049 0.000 2.301 497 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 497 D C -0.047 176.293 176.300 0.067 0.000 0.979 497 D CA 0.905 54.942 54.000 0.062 0.000 0.874 497 D CB 0.239 41.086 40.800 0.078 0.000 0.968 497 D HN 0.547 nan 8.370 nan 0.000 0.510 498 T N 1.517 116.109 114.554 0.062 0.000 2.916 498 T HA 0.441 4.791 4.350 -0.000 0.000 0.298 498 T C -0.452 174.254 174.700 0.009 0.000 1.031 498 T CA -0.584 61.543 62.100 0.045 0.000 0.993 498 T CB 2.385 71.301 68.868 0.080 0.000 1.045 498 T HN -0.145 nan 8.240 nan 0.000 0.454 499 I N 4.035 124.586 120.570 -0.032 0.000 2.411 499 I HA 0.408 4.578 4.170 -0.000 0.000 0.284 499 I C -0.691 175.351 176.117 -0.125 0.000 1.012 499 I CA -0.742 60.521 61.300 -0.062 0.000 1.119 499 I CB 1.320 39.288 38.000 -0.054 0.000 1.261 499 I HN 0.524 nan 8.210 nan 0.000 0.448 500 I N 5.131 125.596 120.570 -0.174 0.000 2.330 500 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 500 I C 0.484 176.420 176.117 -0.302 0.000 1.001 500 I CA -0.388 60.738 61.300 -0.289 0.000 1.193 500 I CB 1.579 39.329 38.000 -0.416 0.000 1.345 500 I HN 0.580 nan 8.210 nan 0.000 0.461 501 A N 7.406 130.051 122.820 -0.293 0.000 2.342 501 A HA 0.836 5.156 4.320 -0.000 0.000 0.323 501 A C -0.954 176.443 177.584 -0.312 0.000 1.125 501 A CA -0.502 51.367 52.037 -0.280 0.000 0.785 501 A CB 1.311 20.178 19.000 -0.222 0.000 1.221 501 A HN 0.552 nan 8.150 nan 0.000 0.463 502 L N 1.896 122.938 121.223 -0.303 0.000 2.313 502 L HA 0.486 4.826 4.340 -0.000 0.000 0.283 502 L C -0.078 176.670 176.870 -0.203 0.000 1.013 502 L CA 0.292 54.972 54.840 -0.267 0.000 0.816 502 L CB 1.686 43.583 42.059 -0.270 0.000 1.236 502 L HN 0.784 nan 8.230 nan 0.000 0.419 503 E N 4.071 124.173 120.200 -0.163 0.000 2.222 503 E HA 0.803 5.153 4.350 -0.000 0.000 0.267 503 E C -0.905 175.656 176.600 -0.065 0.000 0.884 503 E CA -0.955 55.379 56.400 -0.110 0.000 0.764 503 E CB 2.519 32.166 29.700 -0.089 0.000 1.169 503 E HN 0.494 nan 8.360 nan 0.000 0.413 504 R N 1.467 121.943 120.500 -0.039 0.000 2.664 504 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 504 R C -1.547 174.751 176.300 -0.005 0.000 1.046 504 R CA -0.888 55.200 56.100 -0.019 0.000 0.885 504 R CB 1.042 31.326 30.300 -0.027 0.000 1.254 504 R HN 0.497 nan 8.270 nan 0.000 0.465 505 N N 2.863 121.564 118.700 0.001 0.000 2.699 505 N HA 0.010 4.750 4.740 -0.000 0.000 0.232 505 N C 0.192 175.704 175.510 0.003 0.000 1.027 505 N CA -0.425 52.630 53.050 0.008 0.000 0.920 505 N CB 1.227 39.722 38.487 0.013 0.000 1.148 505 N HN 0.801 nan 8.380 nan 0.000 0.509 506 Q N 1.168 120.969 119.800 0.001 0.000 2.368 506 Q HA -0.179 4.161 4.340 -0.000 0.000 0.210 506 Q C 0.040 176.043 176.000 0.005 0.000 0.982 506 Q CA 1.140 56.943 55.803 -0.000 0.000 0.884 506 Q CB -0.136 28.599 28.738 -0.006 0.000 0.933 506 Q HN 0.474 nan 8.270 nan 0.000 0.460 507 Q N 0.782 120.586 119.800 0.007 0.000 2.936 507 Q HA 0.386 4.726 4.340 -0.000 0.000 0.383 507 Q C -0.610 175.396 176.000 0.009 0.000 1.167 507 Q CA -0.008 55.800 55.803 0.008 0.000 1.038 507 Q CB 0.878 29.621 28.738 0.008 0.000 1.409 507 Q HN 0.436 nan 8.270 nan 0.000 0.448 508 G N -1.152 107.654 108.800 0.009 0.000 2.911 508 G HA2 0.147 4.107 3.960 -0.000 0.000 0.299 508 G HA3 0.147 4.107 3.960 -0.000 0.000 0.299 508 G C -0.235 174.670 174.900 0.008 0.000 1.283 508 G CA -0.498 44.607 45.100 0.009 0.000 0.805 508 G HN 0.180 nan 8.290 nan 0.000 0.548 509 D N -0.082 120.323 120.400 0.008 0.000 2.162 509 D HA 0.002 4.642 4.640 -0.000 0.000 0.203 509 D C 1.060 177.361 176.300 0.002 0.000 0.967 509 D CA 1.090 55.095 54.000 0.008 0.000 0.840 509 D CB 0.204 41.011 40.800 0.012 0.000 0.972 509 D HN 0.174 nan 8.370 nan 0.000 0.482 510 M N 0.795 120.389 119.600 -0.010 0.000 2.854 510 M HA 0.218 4.698 4.480 -0.000 0.000 0.203 510 M C -2.113 174.175 176.300 -0.021 0.000 1.069 510 M CA -1.540 53.745 55.300 -0.026 0.000 0.803 510 M CB 1.913 34.469 32.600 -0.074 0.000 1.380 510 M HN -0.276 nan 8.290 nan 0.000 0.494 511 P HA -0.152 nan 4.420 nan 0.000 0.215 511 P C 0.570 177.881 177.300 0.019 0.000 1.153 511 P CA 1.590 64.695 63.100 0.009 0.000 0.853 511 P CB -0.040 31.671 31.700 0.018 0.000 0.788 512 N N -0.972 117.755 118.700 0.046 0.000 2.494 512 N HA -0.022 4.718 4.740 -0.000 0.000 0.182 512 N C 0.373 175.926 175.510 0.072 0.000 1.076 512 N CA 0.150 53.259 53.050 0.098 0.000 0.908 512 N CB -1.045 37.534 38.487 0.155 0.000 0.967 512 N HN 0.121 nan 8.380 nan 0.000 0.449 513 L N 1.340 122.567 121.223 0.007 0.000 2.433 513 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 513 L C -0.390 176.486 176.870 0.009 0.000 1.128 513 L CA -0.398 54.425 54.840 -0.027 0.000 0.875 513 L CB 0.600 42.553 42.059 -0.177 0.000 1.171 513 L HN -0.007 nan 8.230 nan 0.000 0.463 514 V N 7.345 127.292 119.914 0.055 0.000 2.495 514 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 514 V C -0.704 175.395 176.094 0.009 0.000 1.031 514 V CA -0.845 61.469 62.300 0.024 0.000 0.871 514 V CB 1.846 33.673 31.823 0.008 0.000 0.988 514 V HN 0.810 nan 8.190 nan 0.000 0.432 515 L N 7.207 128.379 121.223 -0.084 0.000 2.312 515 L HA 0.701 5.041 4.340 -0.000 0.000 0.281 515 L C -0.874 175.811 176.870 -0.308 0.000 1.070 515 L CA -0.302 54.342 54.840 -0.326 0.000 0.805 515 L CB 1.704 43.582 42.059 -0.303 0.000 1.174 515 L HN 0.560 nan 8.230 nan 0.000 0.434 516 V N 5.752 125.444 119.914 -0.369 0.000 2.394 516 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 516 V C -0.057 175.871 176.094 -0.276 0.000 1.031 516 V CA -0.537 61.581 62.300 -0.304 0.000 0.881 516 V CB 1.344 33.016 31.823 -0.252 0.000 0.982 516 V HN 0.793 nan 8.190 nan 0.000 0.451 517 R N 4.244 124.595 120.500 -0.249 0.000 2.451 517 R HA 0.527 4.867 4.340 -0.000 0.000 0.307 517 R C -1.413 174.779 176.300 -0.179 0.000 0.965 517 R CA -0.850 55.136 56.100 -0.191 0.000 0.865 517 R CB 1.312 31.514 30.300 -0.162 0.000 1.174 517 R HN 0.585 nan 8.270 nan 0.000 0.455 518 I N 5.637 126.122 120.570 -0.142 0.000 2.347 518 I HA -0.005 4.165 4.170 -0.000 0.000 0.294 518 I C 0.926 176.989 176.117 -0.090 0.000 1.090 518 I CA -0.038 61.188 61.300 -0.123 0.000 1.314 518 I CB 1.224 39.172 38.000 -0.088 0.000 1.423 518 I HN 0.740 nan 8.210 nan 0.000 0.503 519 L N 6.588 127.754 121.223 -0.095 0.000 2.395 519 L HA 0.097 4.437 4.340 -0.000 0.000 0.218 519 L C 0.741 177.586 176.870 -0.043 0.000 1.130 519 L CA 0.974 55.773 54.840 -0.069 0.000 0.826 519 L CB -0.711 41.301 42.059 -0.078 0.000 0.941 519 L HN 0.702 nan 8.230 nan 0.000 0.451 520 K N -2.036 118.342 120.400 -0.037 0.000 2.740 520 K HA 0.230 4.550 4.320 -0.000 0.000 0.279 520 K C -1.869 174.734 176.600 0.005 0.000 1.038 520 K CA -0.658 55.622 56.287 -0.011 0.000 0.887 520 K CB 0.466 32.964 32.500 -0.005 0.000 1.411 520 K HN -0.245 nan 8.250 nan 0.000 0.381 521 C N 5.130 124.448 119.300 0.030 0.000 3.296 521 C HA 0.384 4.844 4.460 -0.000 0.000 0.317 521 C C 1.437 176.483 174.990 0.093 0.000 1.040 521 C CA -0.563 58.497 59.018 0.069 0.000 1.352 521 C CB 0.161 27.948 27.740 0.078 0.000 1.797 521 C HN 1.101 nan 8.230 nan 0.000 0.552 522 R N 1.565 122.120 120.500 0.092 0.000 2.154 522 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 522 R C 1.789 178.148 176.300 0.098 0.000 1.121 522 R CA 2.683 58.832 56.100 0.082 0.000 0.915 522 R CB -0.562 29.790 30.300 0.086 0.000 0.856 522 R HN 0.769 nan 8.270 nan 0.000 0.431 523 F N 0.742 120.706 119.950 0.024 0.000 2.176 523 F HA -0.321 4.206 4.527 -0.000 0.000 0.301 523 F C 2.339 178.154 175.800 0.025 0.000 1.071 523 F CA 2.415 60.431 58.000 0.026 0.000 1.289 523 F CB -0.186 38.833 39.000 0.032 0.000 1.028 523 F HN 0.358 nan 8.300 nan 0.000 0.494 524 T N -4.846 109.822 114.554 0.190 0.000 2.987 524 T HA 0.389 4.739 4.350 -0.000 0.000 0.248 524 T C 1.805 176.531 174.700 0.043 0.000 0.997 524 T CA 0.680 62.851 62.100 0.117 0.000 1.013 524 T CB 0.202 69.183 68.868 0.189 0.000 1.077 524 T HN 0.594 nan 8.240 nan 0.000 0.483 525 G N 1.598 110.425 108.800 0.044 0.000 2.205 525 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 525 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 525 G C -0.109 174.804 174.900 0.023 0.000 0.980 525 G CA 0.273 45.385 45.100 0.021 0.000 0.632 525 G HN 0.742 nan 8.290 nan 0.000 0.533 526 D N 1.976 122.398 120.400 0.037 0.000 2.374 526 D HA 0.507 5.147 4.640 -0.000 0.000 0.240 526 D C 1.220 177.532 176.300 0.020 0.000 1.229 526 D CA 0.841 54.859 54.000 0.031 0.000 0.895 526 D CB 0.217 41.044 40.800 0.045 0.000 1.046 526 D HN 0.507 nan 8.370 nan 0.000 0.498 527 T N 0.210 114.768 114.554 0.006 0.000 2.889 527 T HA 0.878 5.228 4.350 -0.000 0.000 0.278 527 T C 0.695 175.385 174.700 -0.016 0.000 0.995 527 T CA -0.080 62.014 62.100 -0.009 0.000 0.966 527 T CB 1.539 70.400 68.868 -0.012 0.000 1.237 527 T HN 0.565 nan 8.240 nan 0.000 0.591 528 G N -0.167 108.614 108.800 -0.032 0.000 2.396 528 G HA2 0.048 4.008 3.960 -0.000 0.000 0.254 528 G HA3 0.048 4.008 3.960 -0.000 0.000 0.254 528 G C -0.950 173.915 174.900 -0.058 0.000 1.248 528 G CA -0.612 44.467 45.100 -0.035 0.000 1.033 528 G HN 0.988 nan 8.290 nan 0.000 0.502 529 I N 2.314 122.851 120.570 -0.055 0.000 2.363 529 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 529 I C 1.683 177.752 176.117 -0.080 0.000 1.075 529 I CA 0.251 61.495 61.300 -0.095 0.000 1.333 529 I CB 1.002 38.951 38.000 -0.086 0.000 1.415 529 I HN 0.860 nan 8.210 nan 0.000 0.502 530 A N 5.694 128.449 122.820 -0.108 0.000 1.840 530 A HA 0.366 4.686 4.320 -0.000 0.000 0.214 530 A C 1.159 178.714 177.584 -0.048 0.000 1.198 530 A CA 1.414 53.411 52.037 -0.067 0.000 0.608 530 A CB -0.311 18.638 19.000 -0.085 0.000 0.839 530 A HN 0.817 nan 8.150 nan 0.000 0.443 531 G N -3.619 105.106 108.800 -0.126 0.000 2.435 531 G HA2 0.483 4.443 3.960 -0.000 0.000 0.296 531 G HA3 0.483 4.443 3.960 -0.000 0.000 0.296 531 G C -1.583 173.160 174.900 -0.262 0.000 1.240 531 G CA -0.471 44.594 45.100 -0.059 0.000 0.872 531 G HN 0.208 nan 8.290 nan 0.000 0.480 532 Y N -0.696 119.642 120.300 0.064 0.000 2.605 532 Y HA 0.852 5.402 4.550 -0.000 0.000 0.343 532 Y C 0.542 176.474 175.900 0.054 0.000 1.036 532 Y CA -0.769 57.361 58.100 0.049 0.000 1.065 532 Y CB 2.479 40.983 38.460 0.072 0.000 1.288 532 Y HN 0.511 nan 8.280 nan 0.000 0.481 533 M N 0.709 120.428 119.600 0.199 0.000 2.622 533 M HA 0.464 4.944 4.480 -0.000 0.000 0.276 533 M C -1.677 174.705 176.300 0.137 0.000 1.265 533 M CA -0.837 54.558 55.300 0.159 0.000 0.850 533 M CB 3.227 35.924 32.600 0.161 0.000 1.720 533 M HN 0.527 nan 8.290 nan 0.000 0.465 534 E N 0.860 121.136 120.200 0.126 0.000 2.234 534 E HA 0.318 4.668 4.350 -0.000 0.000 0.266 534 E C -1.948 174.736 176.600 0.140 0.000 0.877 534 E CA -0.722 55.744 56.400 0.110 0.000 0.758 534 E CB 2.917 32.654 29.700 0.061 0.000 1.170 534 E HN 0.488 nan 8.360 nan 0.000 0.415 535 Y N 2.820 123.147 120.300 0.046 0.000 2.436 535 Y HA 0.047 4.597 4.550 0.000 0.000 0.336 535 Y C 0.131 176.062 175.900 0.051 0.000 1.049 535 Y CA -0.109 58.023 58.100 0.053 0.000 1.294 535 Y CB 0.422 38.904 38.460 0.037 0.000 1.179 535 Y HN 0.481 nan 8.280 nan 0.000 0.520 536 N N 5.839 124.191 118.700 -0.580 0.000 2.645 536 N HA 0.088 4.828 4.740 -0.000 0.000 0.233 536 N C 0.486 175.694 175.510 -0.504 0.000 1.058 536 N CA -0.290 52.531 53.050 -0.381 0.000 0.942 536 N CB 0.370 38.728 38.487 -0.216 0.000 1.210 536 N HN 0.732 nan 8.380 nan 0.000 0.512 537 K N 0.990 121.231 120.400 -0.265 0.000 2.374 537 K HA -0.194 4.126 4.320 -0.000 0.000 0.202 537 K C 0.927 177.491 176.600 -0.059 0.000 1.044 537 K CA 1.076 57.317 56.287 -0.076 0.000 0.933 537 K CB 0.199 32.729 32.500 0.050 0.000 0.745 537 K HN 0.609 nan 8.250 nan 0.000 0.474 538 E N -0.497 119.650 120.200 -0.088 0.000 2.057 538 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 538 E C 2.229 178.808 176.600 -0.035 0.000 0.969 538 E CA 1.671 58.045 56.400 -0.044 0.000 0.812 538 E CB -0.123 29.552 29.700 -0.043 0.000 0.777 538 E HN 0.441 nan 8.360 nan 0.000 0.455 539 T N -2.887 111.633 114.554 -0.056 0.000 3.009 539 T HA 0.188 4.538 4.350 -0.000 0.000 0.258 539 T C 1.630 176.397 174.700 0.111 0.000 1.063 539 T CA 1.150 63.266 62.100 0.026 0.000 1.139 539 T CB 0.256 69.123 68.868 -0.002 0.000 0.890 539 T HN 0.276 nan 8.240 nan 0.000 0.471 540 G N 0.145 108.900 108.800 -0.075 0.000 2.175 540 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 540 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 540 G C -0.119 174.764 174.900 -0.029 0.000 0.982 540 G CA -0.185 44.863 45.100 -0.087 0.000 0.641 540 G HN 0.523 nan 8.290 nan 0.000 0.527 541 W N -0.559 120.617 121.300 -0.207 0.000 2.215 541 W HA 0.718 5.378 4.660 0.000 0.000 0.342 541 W C 0.281 176.748 176.519 -0.087 0.000 1.237 541 W CA -0.773 56.512 57.345 -0.100 0.000 1.283 541 W CB 0.558 29.958 29.460 -0.099 0.000 1.131 541 W HN 0.033 nan 8.180 nan 0.000 0.606 542 L N 2.965 124.352 121.223 0.274 0.000 2.321 542 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 542 L C -0.255 176.755 176.870 0.233 0.000 1.050 542 L CA -0.760 54.230 54.840 0.250 0.000 0.893 542 L CB -0.449 41.760 42.059 0.250 0.000 1.272 542 L HN 0.352 nan 8.230 nan 0.000 0.435 543 E N 5.297 125.602 120.200 0.175 0.000 2.349 543 E HA 0.307 4.657 4.350 -0.000 0.000 0.265 543 E C -2.212 174.459 176.600 0.119 0.000 1.064 543 E CA -1.710 54.766 56.400 0.126 0.000 0.886 543 E CB 0.483 30.214 29.700 0.051 0.000 1.036 543 E HN 0.376 nan 8.360 nan 0.000 0.413 544 P HA -0.020 nan 4.420 nan 0.000 0.271 544 P C -0.724 176.638 177.300 0.102 0.000 1.216 544 P CA 0.016 63.184 63.100 0.114 0.000 0.771 544 P CB 1.464 33.224 31.700 0.101 0.000 0.864 545 S N 1.747 117.525 115.700 0.131 0.000 2.786 545 S HA 0.670 5.140 4.470 -0.000 0.000 0.307 545 S C -0.605 174.075 174.600 0.134 0.000 1.121 545 S CA -0.515 57.757 58.200 0.120 0.000 0.975 545 S CB 0.691 63.966 63.200 0.125 0.000 1.220 545 S HN 0.525 nan 8.310 nan 0.000 0.550 546 S N 1.591 117.358 115.700 0.112 0.000 2.746 546 S HA 0.632 5.102 4.470 -0.000 0.000 0.273 546 S C -1.110 173.548 174.600 0.097 0.000 1.172 546 S CA -0.587 57.671 58.200 0.095 0.000 1.116 546 S CB 0.567 63.801 63.200 0.057 0.000 1.057 546 S HN 0.764 nan 8.310 nan 0.000 0.483 547 Y N 1.854 122.070 120.300 -0.139 0.000 2.670 547 Y HA 0.750 5.300 4.550 -0.000 0.000 0.334 547 Y C -1.621 174.065 175.900 -0.356 0.000 1.185 547 Y CA -0.316 57.595 58.100 -0.314 0.000 1.053 547 Y CB 1.830 39.968 38.460 -0.537 0.000 1.298 547 Y HN 0.989 nan 8.280 nan 0.000 0.459 548 S N 1.543 116.449 115.700 -1.323 0.000 2.616 548 S HA 0.663 5.133 4.470 -0.000 0.000 0.276 548 S C -0.766 173.256 174.600 -0.963 0.000 1.159 548 S CA -0.350 57.371 58.200 -0.797 0.000 1.000 548 S CB 0.743 63.736 63.200 -0.345 0.000 1.117 548 S HN 1.238 nan 8.310 nan 0.000 0.464 549 G N 0.000 108.508 108.800 -0.487 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 44.990 45.100 -0.183 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925