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 3b8z_1_A DATA FIRST_RESID 264 DATA SEQUENCE SRARQVELLL VADASMARKY GRGLQHYLLT LASIANRLYS HASIENHIRL DATA SEQUENCE AVVKVVVLGD KDKSLEVSKN AATTLKNFcK WQHQHNQLGD DHEEHYDAAI DATA SEQUENCE LFTREDLcGH HScDTLGMAD VGTIcSPERS cAVIEDDGLH AAFTVAHEIG DATA SEQUENCE HLLGLSHDDS KFcEETFGST EDKRLMSSIL TSIDASKPWS KcTSATITEF DATA SEQUENCE LDDGHGNcLL DLPRKQI 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.605 174.600 0.008 0.000 1.055 264 S CA 0.000 58.209 58.200 0.015 0.000 1.107 264 S CB 0.000 63.219 63.200 0.031 0.000 0.593 265 R N 1.426 121.927 120.500 0.002 0.000 2.357 265 R HA 0.700 4.992 4.340 -0.079 0.000 0.296 265 R C 0.726 177.021 176.300 -0.008 0.000 1.052 265 R CA -0.101 55.989 56.100 -0.015 0.000 0.988 265 R CB 1.039 31.329 30.300 -0.016 0.000 1.025 265 R HN 0.930 nan 8.270 nan 0.000 0.469 266 A N 3.408 126.189 122.820 -0.065 0.000 2.483 266 A HA 0.154 4.427 4.320 -0.079 0.000 0.238 266 A C -0.151 177.450 177.584 0.029 0.000 1.070 266 A CA 0.052 52.046 52.037 -0.072 0.000 0.770 266 A CB 0.358 19.147 19.000 -0.353 0.000 1.008 266 A HN 0.532 nan 8.150 nan 0.000 0.497 267 R N 1.247 121.818 120.500 0.118 0.000 2.599 267 R HA 0.532 4.825 4.340 -0.079 0.000 0.295 267 R C -1.457 174.905 176.300 0.103 0.000 0.963 267 R CA -0.634 55.522 56.100 0.094 0.000 0.883 267 R CB 1.673 32.026 30.300 0.088 0.000 1.171 267 R HN 0.772 nan 8.270 nan 0.000 0.450 268 Q N 0.808 120.651 119.800 0.073 0.000 2.310 268 Q HA 0.392 4.684 4.340 -0.079 0.000 0.270 268 Q C -0.773 175.257 176.000 0.050 0.000 1.025 268 Q CA -0.580 55.261 55.803 0.064 0.000 0.772 268 Q CB 2.779 31.559 28.738 0.069 0.000 1.253 268 Q HN 0.276 nan 8.270 nan 0.000 0.450 269 V N 2.839 122.765 119.914 0.019 0.000 2.353 269 V HA 0.166 4.239 4.120 -0.079 0.000 0.264 269 V C 0.038 176.162 176.094 0.050 0.000 1.049 269 V CA -0.528 61.785 62.300 0.021 0.000 0.896 269 V CB 0.540 32.336 31.823 -0.046 0.000 1.025 269 V HN 0.694 nan 8.190 nan 0.000 0.475 270 E N 5.336 125.588 120.200 0.086 0.000 2.166 270 E HA 0.340 4.642 4.350 -0.079 0.000 0.279 270 E C -0.733 175.940 176.600 0.122 0.000 1.095 270 E CA -0.051 56.414 56.400 0.109 0.000 0.888 270 E CB 0.749 30.534 29.700 0.141 0.000 1.041 270 E HN 0.554 nan 8.360 nan 0.000 0.414 271 L N 3.933 125.215 121.223 0.098 0.000 2.317 271 L HA 0.381 4.674 4.340 -0.079 0.000 0.281 271 L C -0.542 176.349 176.870 0.035 0.000 1.024 271 L CA -1.132 53.755 54.840 0.077 0.000 0.810 271 L CB 0.986 43.082 42.059 0.062 0.000 1.240 271 L HN 0.377 nan 8.230 nan 0.000 0.427 272 L N 4.548 125.712 121.223 -0.099 0.000 2.282 272 L HA 0.491 4.783 4.340 -0.079 0.000 0.288 272 L C -0.862 175.987 176.870 -0.034 0.000 1.033 272 L CA 0.069 54.765 54.840 -0.241 0.000 0.807 272 L CB 0.963 42.471 42.059 -0.919 0.000 1.209 272 L HN 0.392 nan 8.230 nan 0.000 0.423 273 L N 6.281 127.531 121.223 0.045 0.000 2.282 273 L HA 0.629 4.921 4.340 -0.079 0.000 0.288 273 L C -0.779 176.177 176.870 0.144 0.000 1.033 273 L CA -0.856 54.081 54.840 0.161 0.000 0.807 273 L CB 1.646 43.792 42.059 0.146 0.000 1.209 273 L HN 0.356 nan 8.230 nan 0.000 0.423 274 V N 2.162 122.185 119.914 0.181 0.000 2.540 274 V HA 0.770 4.842 4.120 -0.079 0.000 0.302 274 V C -0.013 176.134 176.094 0.088 0.000 1.035 274 V CA -0.545 61.813 62.300 0.097 0.000 0.873 274 V CB 1.746 33.609 31.823 0.067 0.000 0.992 274 V HN 0.866 nan 8.190 nan 0.000 0.428 275 A N 3.124 125.967 122.820 0.039 0.000 2.355 275 A HA 0.823 5.095 4.320 -0.079 0.000 0.317 275 A C -0.552 177.015 177.584 -0.028 0.000 1.094 275 A CA -0.642 51.420 52.037 0.042 0.000 0.764 275 A CB 1.204 20.225 19.000 0.035 0.000 1.230 275 A HN 0.904 nan 8.150 nan 0.000 0.448 276 D N 1.447 121.825 120.400 -0.037 0.000 2.451 276 D HA 0.476 5.069 4.640 -0.079 0.000 0.259 276 D C 1.229 177.514 176.300 -0.025 0.000 1.201 276 D CA 0.087 54.048 54.000 -0.065 0.000 1.028 276 D CB 0.698 41.445 40.800 -0.089 0.000 1.095 276 D HN 0.437 nan 8.370 nan 0.000 0.539 277 A N 0.147 122.947 122.820 -0.032 0.000 1.940 277 A HA -0.197 4.075 4.320 -0.079 0.000 0.219 277 A C 2.164 179.742 177.584 -0.009 0.000 1.176 277 A CA 2.865 54.891 52.037 -0.017 0.000 0.631 277 A CB -1.303 17.685 19.000 -0.021 0.000 0.814 277 A HN 0.692 nan 8.150 nan 0.000 0.446 278 S N -0.845 114.848 115.700 -0.012 0.000 2.399 278 S HA -0.177 4.246 4.470 -0.079 0.000 0.231 278 S C 1.933 176.536 174.600 0.006 0.000 1.022 278 S CA 1.728 59.921 58.200 -0.012 0.000 0.983 278 S CB -0.460 62.732 63.200 -0.014 0.000 0.803 278 S HN 0.393 nan 8.310 nan 0.000 0.480 279 M N 1.833 121.463 119.600 0.051 0.000 2.132 279 M HA 0.157 4.589 4.480 -0.079 0.000 0.263 279 M C 2.739 179.124 176.300 0.141 0.000 1.065 279 M CA 1.495 56.879 55.300 0.140 0.000 1.122 279 M CB -1.887 30.802 32.600 0.149 0.000 1.365 279 M HN 0.554 nan 8.290 nan 0.000 0.411 280 A N 0.475 123.337 122.820 0.069 0.000 1.902 280 A HA -0.175 4.098 4.320 -0.079 0.000 0.217 280 A C 2.329 179.925 177.584 0.019 0.000 1.181 280 A CA 1.563 53.631 52.037 0.051 0.000 0.623 280 A CB -0.603 18.412 19.000 0.025 0.000 0.818 280 A HN 0.466 nan 8.150 nan 0.000 0.443 281 R N -0.816 119.677 120.500 -0.013 0.000 2.092 281 R HA -0.109 4.183 4.340 -0.079 0.000 0.231 281 R C 2.276 178.513 176.300 -0.104 0.000 1.119 281 R CA 1.528 57.599 56.100 -0.048 0.000 0.970 281 R CB -0.201 30.070 30.300 -0.048 0.000 0.864 281 R HN 0.471 nan 8.270 nan 0.000 0.440 282 K N 0.229 120.532 120.400 -0.161 0.000 2.025 282 K HA -0.126 4.147 4.320 -0.079 0.000 0.207 282 K C 1.155 177.449 176.600 -0.511 0.000 1.049 282 K CA 1.624 57.675 56.287 -0.392 0.000 0.933 282 K CB -0.064 32.091 32.500 -0.574 0.000 0.714 282 K HN 0.197 nan 8.250 nan 0.000 0.438 283 Y N -0.627 119.604 120.300 -0.115 0.000 2.462 283 Y HA 0.284 4.786 4.550 -0.079 0.000 0.253 283 Y C 1.424 177.284 175.900 -0.067 0.000 1.095 283 Y CA 0.079 58.106 58.100 -0.122 0.000 1.283 283 Y CB 0.472 38.840 38.460 -0.153 0.000 1.138 283 Y HN 0.283 nan 8.280 nan 0.000 0.522 284 G N 1.296 110.134 108.800 0.063 0.000 2.614 284 G HA2 -0.414 3.498 3.960 -0.079 0.000 0.303 284 G HA3 -0.414 3.498 3.960 -0.079 0.000 0.303 284 G C 0.937 175.873 174.900 0.059 0.000 1.270 284 G CA 0.752 45.875 45.100 0.039 0.000 0.988 284 G HN 0.400 nan 8.290 nan 0.000 0.551 285 R N 1.333 121.858 120.500 0.041 0.000 2.323 285 R HA 0.213 4.505 4.340 -0.079 0.000 0.198 285 R C 2.530 178.861 176.300 0.050 0.000 0.988 285 R CA 0.820 56.943 56.100 0.038 0.000 1.041 285 R CB -0.225 30.087 30.300 0.021 0.000 0.926 285 R HN 0.584 nan 8.270 nan 0.000 0.476 286 G N 0.465 109.310 108.800 0.075 0.000 2.985 286 G HA2 -0.110 3.803 3.960 -0.079 0.000 0.209 286 G HA3 -0.110 3.803 3.960 -0.079 0.000 0.209 286 G C 1.134 176.100 174.900 0.110 0.000 1.165 286 G CA -0.219 44.942 45.100 0.102 0.000 0.776 286 G HN 0.128 nan 8.290 nan 0.000 0.541 287 L N 0.520 121.795 121.223 0.087 0.000 1.989 287 L HA -0.108 4.184 4.340 -0.079 0.000 0.211 287 L C 2.691 179.545 176.870 -0.026 0.000 1.071 287 L CA 2.376 57.228 54.840 0.019 0.000 0.749 287 L CB -0.604 41.486 42.059 0.052 0.000 0.890 287 L HN 0.351 nan 8.230 nan 0.000 0.431 288 Q N -1.688 118.116 119.800 0.007 0.000 2.084 288 Q HA -0.307 3.986 4.340 -0.079 0.000 0.202 288 Q C 2.304 178.292 176.000 -0.020 0.000 0.978 288 Q CA 1.861 57.655 55.803 -0.016 0.000 0.844 288 Q CB -0.217 28.529 28.738 0.012 0.000 0.898 288 Q HN 0.750 nan 8.270 nan 0.000 0.426 289 H N -0.795 118.246 119.070 -0.048 0.000 2.352 289 H HA -0.213 4.297 4.556 -0.076 0.000 0.299 289 H C 1.701 176.979 175.328 -0.083 0.000 1.097 289 H CA 2.172 58.191 56.048 -0.048 0.000 1.311 289 H CB -0.416 29.337 29.762 -0.015 0.000 1.377 289 H HN 0.396 nan 8.280 nan 0.000 0.504 290 Y N 0.569 120.700 120.300 -0.282 0.000 2.145 290 Y HA -0.198 4.307 4.550 -0.076 0.000 0.286 290 Y C 2.239 177.848 175.900 -0.485 0.000 1.145 290 Y CA 1.877 59.708 58.100 -0.449 0.000 1.148 290 Y CB -0.521 37.532 38.460 -0.679 0.000 0.981 290 Y HN 0.234 nan 8.280 nan 0.000 0.507 291 L N -0.547 120.372 121.223 -0.507 0.000 2.042 291 L HA -0.267 4.025 4.340 -0.079 0.000 0.210 291 L C 2.464 179.059 176.870 -0.458 0.000 1.076 291 L CA 1.442 55.911 54.840 -0.617 0.000 0.749 291 L CB -0.761 41.024 42.059 -0.456 0.000 0.893 291 L HN 0.280 nan 8.230 nan 0.000 0.432 292 L N -0.934 120.094 121.223 -0.326 0.000 2.141 292 L HA -0.162 4.130 4.340 -0.079 0.000 0.209 292 L C 2.600 179.296 176.870 -0.290 0.000 1.094 292 L CA 1.188 55.885 54.840 -0.238 0.000 0.763 292 L CB -0.899 41.069 42.059 -0.151 0.000 0.908 292 L HN 0.279 nan 8.230 nan 0.000 0.437 293 T N 0.410 114.701 114.554 -0.439 0.000 2.708 293 T HA -0.139 4.163 4.350 -0.079 0.000 0.266 293 T C 2.003 176.491 174.700 -0.354 0.000 1.037 293 T CA 1.152 63.007 62.100 -0.408 0.000 1.146 293 T CB -0.231 68.345 68.868 -0.486 0.000 0.865 293 T HN 0.189 nan 8.240 nan 0.000 0.435 294 L N 0.857 121.785 121.223 -0.492 0.000 2.012 294 L HA -0.145 4.147 4.340 -0.079 0.000 0.210 294 L C 3.118 179.887 176.870 -0.167 0.000 1.073 294 L CA 1.445 56.057 54.840 -0.380 0.000 0.748 294 L CB -0.818 40.935 42.059 -0.510 0.000 0.891 294 L HN 0.258 nan 8.230 nan 0.000 0.431 295 A N -0.863 121.870 122.820 -0.144 0.000 1.908 295 A HA -0.251 4.021 4.320 -0.079 0.000 0.218 295 A C 2.553 180.131 177.584 -0.010 0.000 1.181 295 A CA 2.150 54.169 52.037 -0.029 0.000 0.627 295 A CB -0.721 18.261 19.000 -0.029 0.000 0.818 295 A HN 0.386 nan 8.150 nan 0.000 0.445 296 S N -0.486 115.179 115.700 -0.058 0.000 2.368 296 S HA -0.123 4.299 4.470 -0.079 0.000 0.225 296 S C 1.897 176.498 174.600 0.002 0.000 1.030 296 S CA 1.457 59.641 58.200 -0.027 0.000 0.999 296 S CB -0.524 62.640 63.200 -0.060 0.000 0.844 296 S HN 0.494 nan 8.310 nan 0.000 0.459 297 I N 1.523 122.074 120.570 -0.032 0.000 2.179 297 I HA -0.147 3.975 4.170 -0.079 0.000 0.242 297 I C 2.832 178.993 176.117 0.073 0.000 1.088 297 I CA 1.133 62.428 61.300 -0.008 0.000 1.357 297 I CB -0.607 37.340 38.000 -0.087 0.000 1.051 297 I HN 0.364 nan 8.210 nan 0.000 0.409 298 A N 0.866 123.746 122.820 0.101 0.000 1.908 298 A HA -0.288 3.985 4.320 -0.079 0.000 0.218 298 A C 2.202 179.987 177.584 0.334 0.000 1.181 298 A CA 2.215 54.392 52.037 0.234 0.000 0.627 298 A CB -1.080 18.070 19.000 0.249 0.000 0.818 298 A HN 0.567 nan 8.150 nan 0.000 0.445 299 N N -0.431 118.404 118.700 0.224 0.000 2.069 299 N HA -0.232 4.460 4.740 -0.079 0.000 0.191 299 N C 2.065 177.707 175.510 0.222 0.000 1.031 299 N CA 1.661 54.843 53.050 0.221 0.000 0.852 299 N CB -0.239 38.319 38.487 0.117 0.000 1.018 299 N HN 0.559 nan 8.380 nan 0.000 0.423 300 R N 0.526 121.121 120.500 0.157 0.000 2.096 300 R HA -0.040 4.253 4.340 -0.079 0.000 0.235 300 R C 2.475 178.884 176.300 0.183 0.000 1.127 300 R CA 0.905 57.088 56.100 0.138 0.000 0.968 300 R CB -0.115 30.241 30.300 0.094 0.000 0.861 300 R HN 0.269 nan 8.270 nan 0.000 0.440 301 L N -0.910 120.426 121.223 0.188 0.000 2.046 301 L HA -0.196 4.096 4.340 -0.079 0.000 0.208 301 L C 2.041 179.125 176.870 0.358 0.000 1.077 301 L CA 1.362 56.293 54.840 0.152 0.000 0.747 301 L CB -0.525 41.532 42.059 -0.004 0.000 0.896 301 L HN 0.231 nan 8.230 nan 0.000 0.432 302 Y N -0.233 120.312 120.300 0.409 0.000 2.333 302 Y HA -0.215 4.302 4.550 -0.055 0.000 0.290 302 Y C 2.721 178.728 175.900 0.178 0.000 1.144 302 Y CA 1.356 59.651 58.100 0.325 0.000 1.228 302 Y CB -0.191 38.369 38.460 0.167 0.000 0.985 302 Y HN 0.136 nan 8.280 nan 0.000 0.542 303 S N -1.658 114.200 115.700 0.263 0.000 2.522 303 S HA -0.110 4.312 4.470 -0.079 0.000 0.227 303 S C 0.610 175.280 174.600 0.117 0.000 0.986 303 S CA -0.031 58.235 58.200 0.110 0.000 0.929 303 S CB -0.409 62.831 63.200 0.067 0.000 0.769 303 S HN 0.377 nan 8.310 nan 0.000 0.529 304 H N 1.579 120.739 119.070 0.150 0.000 2.964 304 H HA 0.208 4.741 4.556 -0.038 0.000 0.328 304 H C 1.308 176.708 175.328 0.121 0.000 1.030 304 H CA 0.450 56.581 56.048 0.138 0.000 1.445 304 H CB 0.788 30.654 29.762 0.173 0.000 1.449 304 H HN 0.178 nan 8.280 nan 0.000 0.581 305 A N 3.646 126.342 122.820 -0.205 0.000 2.076 305 A HA -0.206 4.067 4.320 -0.079 0.000 0.220 305 A C 2.395 180.051 177.584 0.121 0.000 1.160 305 A CA 1.600 53.608 52.037 -0.049 0.000 0.653 305 A CB -0.619 18.308 19.000 -0.123 0.000 0.801 305 A HN 0.799 nan 8.150 nan 0.000 0.455 306 S N -0.406 115.530 115.700 0.393 0.000 2.442 306 S HA -0.080 4.343 4.470 -0.079 0.000 0.236 306 S C 1.701 176.422 174.600 0.202 0.000 1.007 306 S CA 1.200 59.603 58.200 0.338 0.000 0.965 306 S CB -0.585 62.850 63.200 0.391 0.000 0.773 306 S HN 0.562 nan 8.310 nan 0.000 0.504 307 I N 1.229 121.868 120.570 0.116 0.000 2.928 307 I HA -0.018 4.105 4.170 -0.079 0.000 0.266 307 I C 0.549 176.616 176.117 -0.083 0.000 1.234 307 I CA 0.657 61.845 61.300 -0.186 0.000 1.483 307 I CB -0.269 37.377 38.000 -0.589 0.000 1.097 307 I HN 0.296 nan 8.210 nan 0.000 0.455 308 E N 0.520 120.719 120.200 -0.001 0.000 3.170 308 E HA -0.268 4.034 4.350 -0.079 0.000 0.284 308 E C -0.418 176.196 176.600 0.023 0.000 0.967 308 E CA 0.532 56.944 56.400 0.019 0.000 0.919 308 E CB -1.772 27.945 29.700 0.028 0.000 1.469 308 E HN 0.613 nan 8.360 nan 0.000 0.444 309 N N -0.765 117.943 118.700 0.014 0.000 2.525 309 N HA 0.219 4.911 4.740 -0.079 0.000 0.270 309 N C -1.274 174.283 175.510 0.078 0.000 1.321 309 N CA -0.738 52.342 53.050 0.050 0.000 0.797 309 N CB 1.080 39.588 38.487 0.035 0.000 1.529 309 N HN 0.071 nan 8.380 nan 0.000 0.491 310 H N 1.582 120.667 119.070 0.026 0.000 2.741 310 H HA 0.481 4.993 4.556 -0.072 0.000 0.282 310 H C -1.115 174.238 175.328 0.041 0.000 1.122 310 H CA -0.067 56.003 56.048 0.037 0.000 1.293 310 H CB -0.058 29.722 29.762 0.030 0.000 1.415 310 H HN 0.445 nan 8.280 nan 0.000 0.472 311 I N 5.886 126.482 120.570 0.043 0.000 2.499 311 I HA 0.342 4.464 4.170 -0.079 0.000 0.288 311 I C -0.429 175.710 176.117 0.037 0.000 1.048 311 I CA -0.810 60.533 61.300 0.072 0.000 1.062 311 I CB 1.519 39.551 38.000 0.053 0.000 1.238 311 I HN 0.303 nan 8.210 nan 0.000 0.426 312 R N 6.284 126.814 120.500 0.051 0.000 2.750 312 R HA 0.697 4.989 4.340 -0.079 0.000 0.281 312 R C -1.185 175.118 176.300 0.005 0.000 0.972 312 R CA -0.977 55.151 56.100 0.046 0.000 0.912 312 R CB 2.102 32.457 30.300 0.092 0.000 1.187 312 R HN 0.534 nan 8.270 nan 0.000 0.464 313 L N 1.265 122.494 121.223 0.010 0.000 2.295 313 L HA 0.725 5.017 4.340 -0.079 0.000 0.285 313 L C 0.029 176.919 176.870 0.033 0.000 1.035 313 L CA -1.002 53.836 54.840 -0.003 0.000 0.806 313 L CB 1.816 43.874 42.059 -0.002 0.000 1.214 313 L HN 0.609 nan 8.230 nan 0.000 0.426 314 A N 3.462 126.306 122.820 0.040 0.000 2.332 314 A HA 0.640 4.913 4.320 -0.079 0.000 0.300 314 A C -0.602 177.016 177.584 0.055 0.000 1.153 314 A CA -0.487 51.580 52.037 0.051 0.000 0.764 314 A CB 1.375 20.411 19.000 0.060 0.000 1.174 314 A HN 0.399 nan 8.150 nan 0.000 0.467 315 V N 4.084 124.026 119.914 0.048 0.000 2.427 315 V HA 0.186 4.258 4.120 -0.079 0.000 0.268 315 V C 1.357 177.488 176.094 0.061 0.000 1.046 315 V CA 0.564 62.893 62.300 0.049 0.000 0.970 315 V CB 0.940 32.781 31.823 0.029 0.000 1.001 315 V HN 1.057 nan 8.190 nan 0.000 0.476 316 V N 1.793 121.756 119.914 0.081 0.000 3.661 316 V HA 0.470 4.543 4.120 -0.079 0.000 0.271 316 V C 0.457 176.615 176.094 0.106 0.000 1.315 316 V CA 0.446 62.808 62.300 0.102 0.000 1.072 316 V CB -0.160 31.747 31.823 0.140 0.000 0.830 316 V HN 0.752 nan 8.190 nan 0.000 0.443 317 K N -0.034 120.414 120.400 0.081 0.000 2.572 317 K HA 0.662 4.935 4.320 -0.079 0.000 0.263 317 K C -2.180 174.443 176.600 0.038 0.000 0.932 317 K CA -0.461 55.870 56.287 0.073 0.000 0.838 317 K CB 2.979 35.543 32.500 0.106 0.000 1.366 317 K HN 0.004 nan 8.250 nan 0.000 0.425 318 V N 3.350 123.292 119.914 0.047 0.000 2.577 318 V HA 0.518 4.591 4.120 -0.079 0.000 0.303 318 V C -0.923 175.207 176.094 0.060 0.000 1.042 318 V CA -0.849 61.476 62.300 0.042 0.000 0.872 318 V CB 1.856 33.693 31.823 0.023 0.000 0.998 318 V HN 0.505 nan 8.190 nan 0.000 0.423 319 V N 5.142 125.102 119.914 0.077 0.000 2.531 319 V HA 0.511 4.584 4.120 -0.079 0.000 0.301 319 V C -0.383 175.747 176.094 0.060 0.000 1.034 319 V CA -0.653 61.705 62.300 0.096 0.000 0.865 319 V CB 2.213 34.150 31.823 0.189 0.000 0.995 319 V HN 0.607 nan 8.190 nan 0.000 0.424 320 V N 6.234 126.174 119.914 0.045 0.000 2.394 320 V HA 0.449 4.522 4.120 -0.079 0.000 0.282 320 V C 0.049 176.151 176.094 0.012 0.000 1.031 320 V CA -0.497 61.815 62.300 0.021 0.000 0.881 320 V CB 1.498 33.335 31.823 0.023 0.000 0.982 320 V HN 0.629 nan 8.190 nan 0.000 0.451 321 L N 4.408 125.615 121.223 -0.027 0.000 2.395 321 L HA 0.802 5.094 4.340 -0.079 0.000 0.269 321 L C 0.986 177.845 176.870 -0.019 0.000 1.133 321 L CA 0.417 55.231 54.840 -0.044 0.000 0.812 321 L CB 0.992 42.973 42.059 -0.131 0.000 1.125 321 L HN 0.845 nan 8.230 nan 0.000 0.452 322 G N -0.213 108.585 108.800 -0.003 0.000 3.008 322 G HA2 0.279 4.192 3.960 -0.079 0.000 0.148 322 G HA3 0.279 4.192 3.960 -0.079 0.000 0.148 322 G C -0.167 174.740 174.900 0.013 0.000 1.184 322 G CA 0.363 45.466 45.100 0.005 0.000 1.087 322 G HN 0.470 nan 8.290 nan 0.000 0.602 323 D N -0.066 120.347 120.400 0.020 0.000 2.344 323 D HA 0.506 5.098 4.640 -0.079 0.000 0.242 323 D C 0.850 177.173 176.300 0.038 0.000 1.159 323 D CA 1.105 55.120 54.000 0.025 0.000 0.859 323 D CB -0.664 40.148 40.800 0.021 0.000 0.925 323 D HN 0.790 nan 8.370 nan 0.000 0.510 324 K N -0.247 120.182 120.400 0.049 0.000 2.263 324 K HA 0.569 4.841 4.320 -0.079 0.000 0.282 324 K C 1.048 177.700 176.600 0.086 0.000 1.089 324 K CA 0.675 57.004 56.287 0.070 0.000 0.907 324 K CB -0.983 31.569 32.500 0.087 0.000 1.148 324 K HN 0.982 nan 8.250 nan 0.000 0.470 325 D N 0.216 120.664 120.400 0.079 0.000 2.531 325 D HA -0.122 4.470 4.640 -0.079 0.000 0.176 325 D C 1.194 177.542 176.300 0.080 0.000 1.217 325 D CA 3.313 57.366 54.000 0.089 0.000 1.125 325 D CB -2.457 38.419 40.800 0.127 0.000 1.148 325 D HN 2.487 nan 8.370 nan 0.000 0.430 326 K N -1.767 118.673 120.400 0.067 0.000 3.239 326 K HA 0.034 4.307 4.320 -0.079 0.000 0.270 326 K C 1.853 178.495 176.600 0.071 0.000 1.083 326 K CA 2.003 58.320 56.287 0.049 0.000 0.782 326 K CB -2.897 29.628 32.500 0.040 0.000 1.290 326 K HN 1.885 nan 8.250 nan 0.000 0.474 327 S N -1.626 114.130 115.700 0.094 0.000 2.406 327 S HA -0.055 4.368 4.470 -0.079 0.000 0.242 327 S C 1.011 175.677 174.600 0.109 0.000 1.079 327 S CA 1.890 60.196 58.200 0.177 0.000 1.133 327 S CB -0.327 62.956 63.200 0.140 0.000 1.005 327 S HN 2.088 nan 8.310 nan 0.000 0.443 328 L N -0.412 120.777 121.223 -0.058 0.000 2.556 328 L HA 0.516 4.808 4.340 -0.079 0.000 0.257 328 L C -1.863 174.971 176.870 -0.059 0.000 0.955 328 L CA -0.493 54.304 54.840 -0.071 0.000 0.850 328 L CB 1.799 43.686 42.059 -0.287 0.000 1.398 328 L HN -0.105 nan 8.230 nan 0.000 0.412 329 E N 2.883 123.077 120.200 -0.011 0.000 2.134 329 E HA 0.513 4.815 4.350 -0.079 0.000 0.278 329 E C -1.130 175.458 176.600 -0.020 0.000 0.959 329 E CA -0.915 55.478 56.400 -0.012 0.000 0.783 329 E CB 2.268 31.974 29.700 0.011 0.000 1.095 329 E HN 0.480 nan 8.360 nan 0.000 0.399 330 V N 3.317 123.208 119.914 -0.039 0.000 2.406 330 V HA 0.186 4.259 4.120 -0.079 0.000 0.272 330 V C 0.338 176.418 176.094 -0.023 0.000 1.043 330 V CA -0.232 62.042 62.300 -0.042 0.000 0.915 330 V CB 0.959 32.743 31.823 -0.066 0.000 0.988 330 V HN 0.737 nan 8.190 nan 0.000 0.466 331 S N 4.331 120.023 115.700 -0.013 0.000 2.726 331 S HA 0.516 4.938 4.470 -0.079 0.000 0.308 331 S C 0.523 175.118 174.600 -0.008 0.000 1.115 331 S CA -0.864 57.332 58.200 -0.007 0.000 0.965 331 S CB 1.928 65.130 63.200 0.003 0.000 1.145 331 S HN 0.558 nan 8.310 nan 0.000 0.532 332 K N 0.357 120.753 120.400 -0.006 0.000 2.365 332 K HA 0.060 4.333 4.320 -0.079 0.000 0.199 332 K C 0.399 176.998 176.600 -0.001 0.000 1.045 332 K CA 0.237 56.520 56.287 -0.006 0.000 0.962 332 K CB -0.254 32.242 32.500 -0.008 0.000 0.759 332 K HN 0.540 nan 8.250 nan 0.000 0.469 333 N N 1.336 120.039 118.700 0.005 0.000 2.400 333 N HA 0.015 4.707 4.740 -0.079 0.000 0.267 333 N C 0.479 176.000 175.510 0.020 0.000 1.208 333 N CA 0.052 53.110 53.050 0.014 0.000 0.951 333 N CB 1.229 39.728 38.487 0.019 0.000 1.227 333 N HN 0.068 nan 8.380 nan 0.000 0.488 334 A N 4.505 127.338 122.820 0.022 0.000 1.908 334 A HA -0.124 4.148 4.320 -0.079 0.000 0.218 334 A C 2.115 179.725 177.584 0.043 0.000 1.181 334 A CA 1.889 53.942 52.037 0.026 0.000 0.627 334 A CB -0.764 18.253 19.000 0.029 0.000 0.818 334 A HN 0.739 nan 8.150 nan 0.000 0.445 335 A N -1.083 121.768 122.820 0.053 0.000 1.902 335 A HA -0.063 4.210 4.320 -0.079 0.000 0.217 335 A C 2.303 179.921 177.584 0.055 0.000 1.181 335 A CA 2.265 54.336 52.037 0.057 0.000 0.623 335 A CB -1.162 17.874 19.000 0.059 0.000 0.818 335 A HN 0.446 nan 8.150 nan 0.000 0.443 336 T N -0.422 114.161 114.554 0.048 0.000 2.812 336 T HA -0.095 4.207 4.350 -0.079 0.000 0.264 336 T C 2.013 176.750 174.700 0.061 0.000 1.042 336 T CA 1.814 63.944 62.100 0.049 0.000 1.140 336 T CB -0.558 68.334 68.868 0.038 0.000 0.870 336 T HN 0.513 nan 8.240 nan 0.000 0.445 337 T N 2.513 117.098 114.554 0.052 0.000 2.720 337 T HA -0.056 4.247 4.350 -0.079 0.000 0.268 337 T C 1.895 176.661 174.700 0.110 0.000 1.037 337 T CA 0.868 63.002 62.100 0.056 0.000 1.144 337 T CB -0.478 68.397 68.868 0.013 0.000 0.864 337 T HN 0.105 nan 8.240 nan 0.000 0.444 338 L N 1.438 122.724 121.223 0.105 0.000 2.017 338 L HA -0.021 4.272 4.340 -0.079 0.000 0.208 338 L C 2.375 179.347 176.870 0.169 0.000 1.073 338 L CA 1.910 56.846 54.840 0.160 0.000 0.745 338 L CB -0.543 41.584 42.059 0.114 0.000 0.894 338 L HN 0.093 nan 8.230 nan 0.000 0.432 339 K N -0.804 119.664 120.400 0.113 0.000 2.032 339 K HA -0.209 4.063 4.320 -0.079 0.000 0.209 339 K C 1.864 178.533 176.600 0.114 0.000 1.048 339 K CA 1.814 58.156 56.287 0.092 0.000 0.927 339 K CB -0.115 32.424 32.500 0.065 0.000 0.712 339 K HN 0.422 nan 8.250 nan 0.000 0.441 340 N N 0.122 118.903 118.700 0.134 0.000 2.270 340 N HA -0.132 4.560 4.740 -0.079 0.000 0.181 340 N C 1.566 177.218 175.510 0.237 0.000 1.016 340 N CA 0.809 53.953 53.050 0.157 0.000 0.870 340 N CB -0.346 38.218 38.487 0.129 0.000 0.979 340 N HN 0.177 nan 8.380 nan 0.000 0.431 341 F N 1.827 121.837 119.950 0.100 0.000 2.134 341 F HA -0.133 4.347 4.527 -0.079 0.000 0.299 341 F C 2.186 178.130 175.800 0.240 0.000 1.097 341 F CA 0.791 58.873 58.000 0.135 0.000 1.264 341 F CB -0.582 38.444 39.000 0.042 0.000 1.001 341 F HN -0.014 nan 8.300 nan 0.000 0.479 342 c N 1.075 119.691 118.600 0.026 0.000 2.413 342 c HA -0.168 4.355 4.570 -0.079 0.000 0.277 342 c C 2.726 176.813 174.090 -0.004 0.000 1.265 342 c CA 1.254 57.547 56.329 -0.060 0.000 1.752 342 c CB -1.146 41.384 42.510 0.033 0.000 1.998 342 c HN 0.445 nan 8.230 nan 0.000 0.489 343 K N -0.773 119.671 120.400 0.074 0.000 2.025 343 K HA -0.201 4.071 4.320 -0.079 0.000 0.207 343 K C 1.905 178.599 176.600 0.157 0.000 1.049 343 K CA 1.775 58.124 56.287 0.104 0.000 0.933 343 K CB -0.318 32.247 32.500 0.108 0.000 0.714 343 K HN 0.690 nan 8.250 nan 0.000 0.438 344 W N 2.977 124.285 121.300 0.015 0.000 2.335 344 W HA -0.297 4.315 4.660 -0.080 0.000 0.311 344 W C 2.234 178.817 176.519 0.107 0.000 1.213 344 W CA 2.325 59.728 57.345 0.096 0.000 1.274 344 W CB -0.055 29.480 29.460 0.126 0.000 1.148 344 W HN 0.157 nan 8.180 nan 0.000 0.498 345 Q N -1.498 118.377 119.800 0.124 0.000 2.172 345 Q HA -0.249 4.044 4.340 -0.079 0.000 0.200 345 Q C 2.197 178.212 176.000 0.024 0.000 0.964 345 Q CA 2.164 57.957 55.803 -0.017 0.000 0.855 345 Q CB -1.467 27.132 28.738 -0.231 0.000 0.918 345 Q HN 0.541 nan 8.270 nan 0.000 0.444 346 H N 0.109 119.132 119.070 -0.077 0.000 2.357 346 H HA -0.097 4.411 4.556 -0.080 0.000 0.301 346 H C 1.838 177.068 175.328 -0.164 0.000 1.082 346 H CA 1.846 57.836 56.048 -0.097 0.000 1.342 346 H CB 0.314 30.034 29.762 -0.071 0.000 1.389 346 H HN 0.453 nan 8.280 nan 0.000 0.511 347 Q N 0.342 120.023 119.800 -0.199 0.000 2.170 347 Q HA -0.150 4.142 4.340 -0.079 0.000 0.203 347 Q C 1.274 176.941 176.000 -0.555 0.000 0.976 347 Q CA 1.761 57.345 55.803 -0.364 0.000 0.858 347 Q CB -0.157 28.371 28.738 -0.350 0.000 0.907 347 Q HN 0.604 nan 8.270 nan 0.000 0.433 348 H N -1.050 117.747 119.070 -0.455 0.000 2.553 348 H HA 0.227 4.735 4.556 -0.079 0.000 0.265 348 H C -0.134 175.024 175.328 -0.282 0.000 0.964 348 H CA -0.084 55.706 56.048 -0.429 0.000 1.156 348 H CB 0.252 29.577 29.762 -0.728 0.000 1.411 348 H HN 0.116 nan 8.280 nan 0.000 0.558 349 N N 1.479 120.012 118.700 -0.278 0.000 2.525 349 N HA -0.025 4.668 4.740 -0.079 0.000 0.271 349 N C -0.502 174.747 175.510 -0.435 0.000 1.194 349 N CA -0.044 52.674 53.050 -0.554 0.000 0.964 349 N CB 0.715 38.718 38.487 -0.806 0.000 1.126 349 N HN 0.163 nan 8.380 nan 0.000 0.452 350 Q N 2.592 122.134 119.800 -0.430 0.000 2.314 350 Q HA 0.252 4.545 4.340 -0.079 0.000 0.257 350 Q C -0.206 175.706 176.000 -0.147 0.000 0.975 350 Q CA -0.314 55.267 55.803 -0.370 0.000 0.933 350 Q CB 0.875 29.186 28.738 -0.713 0.000 1.195 350 Q HN 0.500 nan 8.270 nan 0.000 0.426 351 L N 0.922 122.059 121.223 -0.144 0.000 2.436 351 L HA 0.490 4.783 4.340 -0.079 0.000 0.265 351 L C 0.798 177.590 176.870 -0.130 0.000 1.168 351 L CA -0.073 54.721 54.840 -0.076 0.000 0.815 351 L CB 0.494 42.489 42.059 -0.106 0.000 1.109 351 L HN 0.822 nan 8.230 nan 0.000 0.462 352 G N 1.670 110.302 108.800 -0.280 0.000 3.421 352 G HA2 -0.170 3.743 3.960 -0.079 0.000 0.686 352 G HA3 -0.170 3.743 3.960 -0.079 0.000 0.686 352 G C 0.039 174.661 174.900 -0.464 0.000 1.056 352 G CA -0.512 44.416 45.100 -0.287 0.000 0.891 352 G HN 0.765 nan 8.290 nan 0.000 0.514 353 D N 0.978 121.075 120.400 -0.504 0.000 2.310 353 D HA -0.082 4.510 4.640 -0.079 0.000 0.212 353 D C 2.168 178.400 176.300 -0.113 0.000 0.965 353 D CA 1.227 54.972 54.000 -0.425 0.000 0.879 353 D CB 0.164 40.824 40.800 -0.234 0.000 0.921 353 D HN 0.664 nan 8.370 nan 0.000 0.510 354 D N -1.274 119.079 120.400 -0.079 0.000 2.269 354 D HA -0.180 4.412 4.640 -0.079 0.000 0.208 354 D C 0.985 177.299 176.300 0.023 0.000 0.963 354 D CA 0.335 54.323 54.000 -0.020 0.000 0.864 354 D CB -0.718 40.063 40.800 -0.032 0.000 0.936 354 D HN 0.287 nan 8.370 nan 0.000 0.505 355 H N 1.906 120.960 119.070 -0.027 0.000 2.764 355 H HA -0.000 4.508 4.556 -0.080 0.000 0.341 355 H C 1.282 176.639 175.328 0.049 0.000 1.072 355 H CA 0.657 56.711 56.048 0.009 0.000 1.444 355 H CB 1.245 31.012 29.762 0.008 0.000 1.458 355 H HN 0.258 nan 8.280 nan 0.000 0.572 356 E N 2.778 122.977 120.200 -0.003 0.000 2.209 356 E HA -0.170 4.133 4.350 -0.079 0.000 0.196 356 E C 0.535 177.281 176.600 0.245 0.000 0.993 356 E CA 1.443 57.901 56.400 0.097 0.000 0.819 356 E CB 0.080 29.778 29.700 -0.003 0.000 0.745 356 E HN 0.683 nan 8.360 nan 0.000 0.477 357 E N 0.070 120.557 120.200 0.479 0.000 2.476 357 E HA 0.023 4.326 4.350 -0.079 0.000 0.196 357 E C -0.585 176.117 176.600 0.170 0.000 1.029 357 E CA -0.261 56.318 56.400 0.298 0.000 0.896 357 E CB 0.174 30.022 29.700 0.246 0.000 1.012 357 E HN 0.350 nan 8.360 nan 0.000 0.475 358 H N 0.717 119.825 119.070 0.064 0.000 2.929 358 H HA 0.008 4.517 4.556 -0.079 0.000 0.317 358 H C -0.807 174.503 175.328 -0.030 0.000 1.031 358 H CA -0.061 55.908 56.048 -0.133 0.000 1.466 358 H CB 0.058 29.770 29.762 -0.082 0.000 1.482 358 H HN -0.038 nan 8.280 nan 0.000 0.561 359 Y N 1.971 121.954 120.300 -0.528 0.000 2.420 359 Y HA 0.317 4.820 4.550 -0.079 0.000 0.334 359 Y C 0.469 176.101 175.900 -0.447 0.000 1.094 359 Y CA -1.284 56.627 58.100 -0.314 0.000 1.126 359 Y CB 0.953 39.332 38.460 -0.135 0.000 1.217 359 Y HN 0.507 nan 8.280 nan 0.000 0.462 360 D N 1.459 121.882 120.400 0.039 0.000 2.289 360 D HA 0.237 4.830 4.640 -0.079 0.000 0.207 360 D C 0.140 176.518 176.300 0.130 0.000 0.966 360 D CA 0.964 55.020 54.000 0.094 0.000 0.868 360 D CB 0.436 41.316 40.800 0.133 0.000 0.943 360 D HN 0.650 nan 8.370 nan 0.000 0.514 361 A N -0.101 122.823 122.820 0.173 0.000 2.574 361 A HA 0.722 4.994 4.320 -0.079 0.000 0.297 361 A C -1.507 176.171 177.584 0.158 0.000 1.062 361 A CA -0.466 51.668 52.037 0.161 0.000 0.686 361 A CB 1.921 20.986 19.000 0.107 0.000 1.285 361 A HN 0.024 nan 8.150 nan 0.000 0.403 362 A N 1.713 124.627 122.820 0.157 0.000 2.371 362 A HA 0.760 5.032 4.320 -0.079 0.000 0.311 362 A C -0.943 176.837 177.584 0.326 0.000 1.068 362 A CA -0.411 51.714 52.037 0.145 0.000 0.744 362 A CB 0.687 19.728 19.000 0.068 0.000 1.239 362 A HN 0.748 nan 8.150 nan 0.000 0.435 363 I N 2.872 123.574 120.570 0.220 0.000 2.436 363 I HA 0.358 4.480 4.170 -0.079 0.000 0.289 363 I C -0.854 175.084 176.117 -0.298 0.000 1.010 363 I CA -0.608 60.669 61.300 -0.039 0.000 1.098 363 I CB 1.268 39.172 38.000 -0.160 0.000 1.266 363 I HN 0.587 nan 8.210 nan 0.000 0.434 364 L N 7.110 127.883 121.223 -0.751 0.000 2.282 364 L HA 0.593 4.886 4.340 -0.079 0.000 0.288 364 L C -1.255 175.216 176.870 -0.666 0.000 1.033 364 L CA 0.142 54.438 54.840 -0.907 0.000 0.807 364 L CB 0.808 41.933 42.059 -1.558 0.000 1.209 364 L HN 0.228 nan 8.230 nan 0.000 0.423 365 F N 3.158 122.962 119.950 -0.243 0.000 2.443 365 F HA 0.687 5.162 4.527 -0.086 0.000 0.335 365 F C 0.619 176.354 175.800 -0.108 0.000 1.104 365 F CA -0.385 57.541 58.000 -0.124 0.000 1.013 365 F CB 2.084 41.051 39.000 -0.055 0.000 1.136 365 F HN 0.485 nan 8.300 nan 0.000 0.470 366 T N 2.004 116.614 114.554 0.093 0.000 2.900 366 T HA 0.355 4.658 4.350 -0.079 0.000 0.303 366 T C 0.706 175.452 174.700 0.078 0.000 1.142 366 T CA -0.728 61.400 62.100 0.047 0.000 1.007 366 T CB 1.310 70.160 68.868 -0.029 0.000 1.156 366 T HN 0.566 nan 8.240 nan 0.000 0.490 367 R N 1.310 121.843 120.500 0.055 0.000 2.275 367 R HA 0.165 4.457 4.340 -0.079 0.000 0.199 367 R C 0.339 176.646 176.300 0.012 0.000 0.989 367 R CA 0.160 56.283 56.100 0.038 0.000 1.016 367 R CB -0.045 30.258 30.300 0.005 0.000 0.918 367 R HN 0.619 nan 8.270 nan 0.000 0.473 368 E N 1.843 122.044 120.200 0.002 0.000 2.452 368 E HA -0.092 4.210 4.350 -0.079 0.000 0.261 368 E C -0.276 176.323 176.600 -0.002 0.000 0.987 368 E CA 0.194 56.590 56.400 -0.007 0.000 0.926 368 E CB 0.446 30.137 29.700 -0.016 0.000 0.934 368 E HN -0.031 nan 8.360 nan 0.000 0.452 369 D N 3.567 123.964 120.400 -0.005 0.000 2.348 369 D HA 0.052 4.645 4.640 -0.079 0.000 0.259 369 D C -0.311 175.986 176.300 -0.005 0.000 1.296 369 D CA -0.084 53.915 54.000 -0.002 0.000 0.931 369 D CB -0.145 40.652 40.800 -0.005 0.000 1.067 369 D HN 0.245 nan 8.370 nan 0.000 0.503 370 L N 3.164 124.385 121.223 -0.003 0.000 2.426 370 L HA 0.253 4.546 4.340 -0.079 0.000 0.271 370 L C 0.018 176.884 176.870 -0.008 0.000 1.169 370 L CA -0.597 54.239 54.840 -0.006 0.000 0.836 370 L CB 0.904 42.959 42.059 -0.006 0.000 1.112 370 L HN 0.410 nan 8.230 nan 0.000 0.465 371 c N 2.312 120.907 118.600 -0.008 0.000 2.455 371 c HA 0.746 5.268 4.570 -0.079 0.000 0.320 371 c C 0.870 174.952 174.090 -0.013 0.000 1.226 371 c CA -0.712 55.607 56.329 -0.017 0.000 1.569 371 c CB 0.797 43.296 42.510 -0.019 0.000 2.200 371 c HN 0.973 nan 8.230 nan 0.000 0.491 372 G N 0.975 109.749 108.800 -0.044 0.000 2.736 372 G HA2 0.341 4.253 3.960 -0.079 0.000 0.229 372 G HA3 0.341 4.253 3.960 -0.079 0.000 0.229 372 G C 0.969 175.835 174.900 -0.056 0.000 1.380 372 G CA -0.065 45.008 45.100 -0.044 0.000 1.040 372 G HN 0.883 nan 8.290 nan 0.000 0.568 373 H N -1.183 117.923 119.070 0.061 0.000 2.387 373 H HA -0.119 4.388 4.556 -0.080 0.000 0.299 373 H C 1.666 177.046 175.328 0.086 0.000 1.099 373 H CA 1.885 57.972 56.048 0.064 0.000 1.315 373 H CB -0.346 29.458 29.762 0.069 0.000 1.380 373 H HN 0.596 nan 8.280 nan 0.000 0.513 374 H N 0.425 119.326 119.070 -0.281 0.000 2.506 374 H HA 0.220 4.729 4.556 -0.079 0.000 0.289 374 H C 0.133 175.397 175.328 -0.106 0.000 1.009 374 H CA 0.852 56.826 56.048 -0.123 0.000 1.303 374 H CB 1.029 30.720 29.762 -0.118 0.000 1.453 374 H HN 0.400 nan 8.280 nan 0.000 0.526 375 S N -1.434 114.230 115.700 -0.059 0.000 2.588 375 S HA 0.209 4.631 4.470 -0.079 0.000 0.269 375 S C 0.174 174.748 174.600 -0.043 0.000 1.157 375 S CA -0.477 57.705 58.200 -0.029 0.000 0.824 375 S CB 0.915 64.180 63.200 0.110 0.000 1.126 375 S HN 0.272 nan 8.310 nan 0.000 0.464 376 c N 1.972 120.555 118.600 -0.028 0.000 2.613 376 c HA 0.253 4.776 4.570 -0.079 0.000 0.273 376 c C 1.468 175.550 174.090 -0.013 0.000 1.304 376 c CA -0.196 56.120 56.329 -0.022 0.000 1.702 376 c CB -1.729 40.770 42.510 -0.018 0.000 1.792 376 c HN 0.814 nan 8.230 nan 0.000 0.588 377 D N 0.974 121.367 120.400 -0.012 0.000 2.310 377 D HA -0.055 4.538 4.640 -0.079 0.000 0.212 377 D C 1.080 177.367 176.300 -0.021 0.000 0.965 377 D CA 0.827 54.821 54.000 -0.010 0.000 0.879 377 D CB -0.350 40.444 40.800 -0.010 0.000 0.921 377 D HN 0.372 nan 8.370 nan 0.000 0.510 378 T N 0.756 115.291 114.554 -0.031 0.000 2.903 378 T HA -0.028 4.274 4.350 -0.079 0.000 0.299 378 T C 1.594 176.287 174.700 -0.012 0.000 1.041 378 T CA 0.314 62.398 62.100 -0.028 0.000 1.138 378 T CB 0.696 69.548 68.868 -0.027 0.000 1.040 378 T HN 0.052 nan 8.240 nan 0.000 0.524 379 L N 1.794 123.007 121.223 -0.016 0.000 2.556 379 L HA 0.373 4.666 4.340 -0.079 0.000 0.226 379 L C 1.275 178.146 176.870 0.003 0.000 1.089 379 L CA -0.078 54.761 54.840 -0.001 0.000 0.864 379 L CB 0.412 42.468 42.059 -0.005 0.000 1.067 379 L HN 0.823 nan 8.230 nan 0.000 0.477 380 G N 0.887 109.692 108.800 0.008 0.000 1.824 380 G HA2 0.397 4.309 3.960 -0.079 0.000 0.294 380 G HA3 0.397 4.309 3.960 -0.079 0.000 0.294 380 G C -1.483 173.467 174.900 0.083 0.000 1.796 380 G CA -0.436 44.684 45.100 0.033 0.000 0.919 380 G HN -0.126 nan 8.290 nan 0.000 0.595 381 M N 1.992 121.643 119.600 0.085 0.000 2.421 381 M HA 0.782 5.214 4.480 -0.079 0.000 0.287 381 M C -1.344 175.022 176.300 0.110 0.000 1.183 381 M CA -0.485 54.880 55.300 0.108 0.000 0.916 381 M CB 2.319 34.966 32.600 0.079 0.000 1.701 381 M HN 1.458 nan 8.290 nan 0.000 0.470 382 A N 2.585 125.470 122.820 0.108 0.000 2.594 382 A HA 0.581 4.853 4.320 -0.079 0.000 0.296 382 A C -1.792 175.802 177.584 0.016 0.000 1.056 382 A CA -0.875 51.218 52.037 0.095 0.000 0.693 382 A CB 1.272 20.365 19.000 0.155 0.000 1.278 382 A HN 0.738 nan 8.150 nan 0.000 0.408 383 D N 0.367 120.775 120.400 0.015 0.000 2.361 383 D HA 0.346 4.938 4.640 -0.079 0.000 0.239 383 D C 0.059 176.332 176.300 -0.045 0.000 1.200 383 D CA 0.281 54.261 54.000 -0.033 0.000 0.915 383 D CB 1.006 41.800 40.800 -0.009 0.000 1.170 383 D HN 0.232 nan 8.370 nan 0.000 0.444 384 V N 0.662 120.521 119.914 -0.092 0.000 2.383 384 V HA 0.481 4.553 4.120 -0.079 0.000 0.275 384 V C 1.225 177.290 176.094 -0.049 0.000 1.036 384 V CA 0.296 62.542 62.300 -0.090 0.000 0.889 384 V CB 0.640 32.368 31.823 -0.157 0.000 0.985 384 V HN 0.895 nan 8.190 nan 0.000 0.459 385 G N 4.130 112.906 108.800 -0.040 0.000 2.157 385 G HA2 -0.255 3.657 3.960 -0.079 0.000 0.248 385 G HA3 -0.255 3.657 3.960 -0.079 0.000 0.248 385 G C 0.600 175.628 174.900 0.214 0.000 0.979 385 G CA 0.365 45.530 45.100 0.109 0.000 0.650 385 G HN 1.022 nan 8.290 nan 0.000 0.529 386 T N -1.509 113.112 114.554 0.111 0.000 3.206 386 T HA 0.456 4.758 4.350 -0.079 0.000 0.253 386 T C 2.023 176.801 174.700 0.131 0.000 1.042 386 T CA 0.514 62.674 62.100 0.100 0.000 0.931 386 T CB 0.307 69.205 68.868 0.050 0.000 1.029 386 T HN 0.451 nan 8.240 nan 0.000 0.564 387 I N 0.313 120.997 120.570 0.189 0.000 2.423 387 I HA -0.120 4.002 4.170 -0.079 0.000 0.254 387 I C 1.110 177.324 176.117 0.162 0.000 1.151 387 I CA 1.022 62.424 61.300 0.169 0.000 1.421 387 I CB 0.073 38.180 38.000 0.179 0.000 1.079 387 I HN 0.384 nan 8.210 nan 0.000 0.431 388 c N 0.304 119.003 118.600 0.165 0.000 2.881 388 c HA 0.317 4.839 4.570 -0.079 0.000 0.290 388 c C 0.784 174.930 174.090 0.092 0.000 1.362 388 c CA -0.417 55.986 56.329 0.124 0.000 1.757 388 c CB -1.267 41.306 42.510 0.105 0.000 2.265 388 c HN 0.266 nan 8.230 nan 0.000 0.600 389 S N 2.559 118.309 115.700 0.084 0.000 2.488 389 S HA 0.220 4.642 4.470 -0.079 0.000 0.310 389 S C -1.688 172.951 174.600 0.064 0.000 1.093 389 S CA -0.458 57.774 58.200 0.053 0.000 1.129 389 S CB 1.058 64.273 63.200 0.025 0.000 0.989 389 S HN 0.253 nan 8.310 nan 0.000 0.479 390 P HA -0.203 nan 4.420 nan 0.000 0.216 390 P C 1.614 178.999 177.300 0.141 0.000 1.150 390 P CA 0.944 64.135 63.100 0.150 0.000 0.843 390 P CB 0.155 31.993 31.700 0.230 0.000 0.787 391 E N -0.731 119.444 120.200 -0.042 0.000 2.274 391 E HA -0.132 4.170 4.350 -0.079 0.000 0.194 391 E C 1.137 177.700 176.600 -0.062 0.000 0.996 391 E CA 1.025 57.298 56.400 -0.212 0.000 0.840 391 E CB -0.333 29.088 29.700 -0.466 0.000 0.772 391 E HN 0.192 nan 8.360 nan 0.000 0.491 392 R N 0.687 121.180 120.500 -0.012 0.000 2.596 392 R HA 0.193 4.485 4.340 -0.079 0.000 0.369 392 R C 0.086 176.418 176.300 0.054 0.000 1.042 392 R CA -0.044 56.066 56.100 0.016 0.000 1.120 392 R CB 0.538 30.840 30.300 0.003 0.000 1.353 392 R HN -0.029 nan 8.270 nan 0.000 0.564 393 S N 1.399 117.143 115.700 0.074 0.000 3.363 393 S HA 0.301 4.723 4.470 -0.079 0.000 0.267 393 S C -0.142 174.530 174.600 0.119 0.000 1.288 393 S CA -0.402 57.858 58.200 0.100 0.000 0.948 393 S CB -0.761 62.507 63.200 0.113 0.000 1.397 393 S HN 0.394 nan 8.310 nan 0.000 0.493 394 c N 1.564 120.241 118.600 0.129 0.000 3.239 394 c HA 0.966 5.489 4.570 -0.079 0.000 0.329 394 c C -0.408 173.806 174.090 0.206 0.000 1.252 394 c CA -1.009 55.438 56.329 0.197 0.000 1.323 394 c CB 0.615 43.218 42.510 0.156 0.000 1.663 394 c HN 0.816 nan 8.230 nan 0.000 0.487 395 A N 0.796 123.761 122.820 0.242 0.000 2.572 395 A HA 0.971 5.244 4.320 -0.079 0.000 0.295 395 A C -0.744 176.834 177.584 -0.009 0.000 1.072 395 A CA -0.180 51.924 52.037 0.113 0.000 0.691 395 A CB 1.381 20.418 19.000 0.062 0.000 1.291 395 A HN 2.446 nan 8.150 nan 0.000 0.404 396 V N -0.437 119.438 119.914 -0.065 0.000 2.628 396 V HA 0.863 4.935 4.120 -0.079 0.000 0.306 396 V C -0.826 175.155 176.094 -0.188 0.000 1.045 396 V CA -0.774 61.404 62.300 -0.203 0.000 0.905 396 V CB 1.471 33.213 31.823 -0.134 0.000 0.997 396 V HN 0.658 nan 8.190 nan 0.000 0.436 397 I N 2.696 123.092 120.570 -0.289 0.000 2.499 397 I HA 0.489 4.611 4.170 -0.079 0.000 0.288 397 I C -0.073 175.998 176.117 -0.076 0.000 1.048 397 I CA -0.334 60.843 61.300 -0.205 0.000 1.062 397 I CB 1.899 39.661 38.000 -0.398 0.000 1.238 397 I HN 0.965 nan 8.210 nan 0.000 0.426 398 E N 4.437 124.637 120.200 0.001 0.000 2.180 398 E HA 0.070 4.372 4.350 -0.079 0.000 0.283 398 E C -0.735 175.936 176.600 0.118 0.000 1.061 398 E CA -0.394 56.036 56.400 0.049 0.000 0.861 398 E CB 0.842 30.563 29.700 0.035 0.000 1.056 398 E HN 0.497 nan 8.360 nan 0.000 0.407 399 D N 4.081 124.586 120.400 0.175 0.000 2.374 399 D HA -0.028 4.564 4.640 -0.079 0.000 0.240 399 D C 0.158 176.549 176.300 0.152 0.000 1.229 399 D CA -0.303 53.836 54.000 0.232 0.000 0.895 399 D CB 0.713 41.711 40.800 0.331 0.000 1.046 399 D HN 0.452 nan 8.370 nan 0.000 0.498 400 D N 2.628 123.102 120.400 0.124 0.000 2.349 400 D HA 0.095 4.687 4.640 -0.079 0.000 0.214 400 D C 1.457 177.781 176.300 0.040 0.000 1.063 400 D CA 0.210 54.249 54.000 0.064 0.000 0.847 400 D CB -0.317 40.517 40.800 0.056 0.000 0.933 400 D HN 0.549 nan 8.370 nan 0.000 0.513 401 G N 0.587 109.450 108.800 0.105 0.000 2.233 401 G HA2 -0.307 3.605 3.960 -0.079 0.000 0.270 401 G HA3 -0.307 3.605 3.960 -0.079 0.000 0.270 401 G C 0.395 175.303 174.900 0.014 0.000 1.011 401 G CA 1.071 46.234 45.100 0.105 0.000 0.762 401 G HN 0.485 nan 8.290 nan 0.000 0.511 402 L N -2.610 118.582 121.223 -0.053 0.000 2.692 402 L HA 0.463 4.755 4.340 -0.079 0.000 0.175 402 L C 1.817 178.559 176.870 -0.213 0.000 1.112 402 L CA 0.933 55.657 54.840 -0.194 0.000 0.908 402 L CB -0.184 41.662 42.059 -0.355 0.000 1.672 402 L HN 0.111 nan 8.230 nan 0.000 0.500 403 H N 0.094 119.164 119.070 0.001 0.000 2.553 403 H HA 0.395 4.897 4.556 -0.091 0.000 0.265 403 H C 1.903 177.214 175.328 -0.029 0.000 0.964 403 H CA 0.622 56.678 56.048 0.013 0.000 1.156 403 H CB 0.084 29.894 29.762 0.081 0.000 1.411 403 H HN 0.458 nan 8.280 nan 0.000 0.558 404 A N 1.480 124.346 122.820 0.077 0.000 1.903 404 A HA -0.230 4.043 4.320 -0.079 0.000 0.219 404 A C 2.672 180.292 177.584 0.061 0.000 1.191 404 A CA 2.150 54.251 52.037 0.105 0.000 0.638 404 A CB -0.839 18.246 19.000 0.142 0.000 0.823 404 A HN 0.423 nan 8.150 nan 0.000 0.451 405 A N -1.274 121.488 122.820 -0.098 0.000 1.933 405 A HA -0.004 4.269 4.320 -0.079 0.000 0.218 405 A C 2.074 179.685 177.584 0.045 0.000 1.175 405 A CA 1.371 53.351 52.037 -0.094 0.000 0.628 405 A CB -0.788 18.065 19.000 -0.245 0.000 0.814 405 A HN 0.573 nan 8.150 nan 0.000 0.444 406 F N 0.317 120.290 119.950 0.038 0.000 2.146 406 F HA -0.161 4.265 4.527 -0.169 0.000 0.298 406 F C 2.758 178.580 175.800 0.036 0.000 1.096 406 F CA 1.145 59.146 58.000 0.001 0.000 1.275 406 F CB -0.618 38.366 39.000 -0.027 0.000 1.008 406 F HN 0.151 nan 8.300 nan 0.000 0.480 407 T N 0.020 114.709 114.554 0.225 0.000 2.746 407 T HA -0.158 4.144 4.350 -0.079 0.000 0.267 407 T C 2.108 176.907 174.700 0.165 0.000 1.039 407 T CA 1.206 63.385 62.100 0.132 0.000 1.142 407 T CB -0.597 68.324 68.868 0.088 0.000 0.866 407 T HN 0.027 nan 8.240 nan 0.000 0.444 408 V N 1.812 121.828 119.914 0.170 0.000 2.255 408 V HA -0.216 3.857 4.120 -0.079 0.000 0.247 408 V C 2.927 179.175 176.094 0.257 0.000 1.051 408 V CA 1.856 64.260 62.300 0.174 0.000 1.018 408 V CB -1.264 30.681 31.823 0.203 0.000 0.641 408 V HN 0.553 nan 8.190 nan 0.000 0.445 409 A N -0.810 122.196 122.820 0.310 0.000 1.933 409 A HA -0.310 3.962 4.320 -0.079 0.000 0.218 409 A C 2.093 179.927 177.584 0.416 0.000 1.175 409 A CA 2.330 54.632 52.037 0.443 0.000 0.628 409 A CB -0.903 18.268 19.000 0.284 0.000 0.814 409 A HN 0.799 nan 8.150 nan 0.000 0.444 410 H N -0.566 118.600 119.070 0.160 0.000 2.321 410 H HA -0.097 4.406 4.556 -0.088 0.000 0.300 410 H C 1.967 177.298 175.328 0.005 0.000 1.087 410 H CA 1.730 57.812 56.048 0.058 0.000 1.319 410 H CB 0.146 29.916 29.762 0.013 0.000 1.379 410 H HN 0.388 nan 8.280 nan 0.000 0.501 411 E N 0.532 120.916 120.200 0.308 0.000 2.107 411 E HA -0.109 4.193 4.350 -0.079 0.000 0.191 411 E C 2.500 179.210 176.600 0.182 0.000 0.982 411 E CA 0.864 57.428 56.400 0.273 0.000 0.809 411 E CB -0.100 29.733 29.700 0.221 0.000 0.756 411 E HN 0.628 nan 8.360 nan 0.000 0.459 412 I N 1.082 121.761 120.570 0.181 0.000 2.264 412 I HA -0.203 3.920 4.170 -0.079 0.000 0.248 412 I C 2.463 178.649 176.117 0.115 0.000 1.111 412 I CA 1.238 62.618 61.300 0.134 0.000 1.382 412 I CB -0.642 37.426 38.000 0.112 0.000 1.060 412 I HN 0.112 nan 8.210 nan 0.000 0.418 413 G N 0.373 109.279 108.800 0.177 0.000 2.491 413 G HA2 -0.285 3.627 3.960 -0.079 0.000 0.218 413 G HA3 -0.285 3.627 3.960 -0.079 0.000 0.218 413 G C 1.497 176.326 174.900 -0.117 0.000 1.180 413 G CA 0.881 45.998 45.100 0.028 0.000 0.774 413 G HN 0.349 nan 8.290 nan 0.000 0.562 414 H N 0.538 119.564 119.070 -0.075 0.000 2.319 414 H HA -0.011 4.502 4.556 -0.072 0.000 0.297 414 H C 2.792 178.037 175.328 -0.139 0.000 1.097 414 H CA 1.223 57.197 56.048 -0.124 0.000 1.285 414 H CB -0.577 29.149 29.762 -0.060 0.000 1.368 414 H HN 0.273 nan 8.280 nan 0.000 0.495 415 L N 0.277 121.528 121.223 0.048 0.000 2.127 415 L HA -0.168 4.125 4.340 -0.079 0.000 0.211 415 L C 2.061 178.836 176.870 -0.158 0.000 1.089 415 L CA 0.745 55.582 54.840 -0.005 0.000 0.757 415 L CB -0.360 41.725 42.059 0.042 0.000 0.899 415 L HN 0.145 nan 8.230 nan 0.000 0.434 416 L N -0.228 120.821 121.223 -0.290 0.000 2.645 416 L HA 0.111 4.404 4.340 -0.079 0.000 0.235 416 L C 1.308 177.392 176.870 -1.310 0.000 1.150 416 L CA 0.508 54.931 54.840 -0.696 0.000 0.911 416 L CB -0.380 41.465 42.059 -0.356 0.000 1.077 416 L HN 0.474 nan 8.230 nan 0.000 0.438 417 G N -0.247 108.058 108.800 -0.824 0.000 2.159 417 G HA2 -0.234 3.679 3.960 -0.079 0.000 0.227 417 G HA3 -0.234 3.679 3.960 -0.079 0.000 0.227 417 G C 0.134 174.857 174.900 -0.295 0.000 0.986 417 G CA -0.476 44.263 45.100 -0.602 0.000 0.651 417 G HN 0.195 nan 8.290 nan 0.000 0.523 418 L N 1.577 122.662 121.223 -0.230 0.000 2.349 418 L HA 0.562 4.854 4.340 -0.079 0.000 0.275 418 L C 0.878 177.701 176.870 -0.078 0.000 1.115 418 L CA -0.462 54.295 54.840 -0.139 0.000 0.820 418 L CB 1.409 43.374 42.059 -0.157 0.000 1.135 418 L HN 0.157 nan 8.230 nan 0.000 0.445 419 S N 0.007 115.650 115.700 -0.094 0.000 2.707 419 S HA 0.339 4.762 4.470 -0.079 0.000 0.276 419 S C -0.305 174.291 174.600 -0.007 0.000 1.179 419 S CA -0.685 57.459 58.200 -0.093 0.000 0.992 419 S CB 0.671 63.822 63.200 -0.081 0.000 1.030 419 S HN 0.480 nan 8.310 nan 0.000 0.554 420 H N 0.694 119.853 119.070 0.149 0.000 2.707 420 H HA 0.078 4.585 4.556 -0.082 0.000 0.359 420 H C 0.444 175.839 175.328 0.111 0.000 1.113 420 H CA -0.378 55.741 56.048 0.118 0.000 1.422 420 H CB 0.473 30.329 29.762 0.156 0.000 1.443 420 H HN 0.527 nan 8.280 nan 0.000 0.591 421 D N 1.026 121.552 120.400 0.209 0.000 2.218 421 D HA -0.138 4.454 4.640 -0.079 0.000 0.204 421 D C 0.940 177.307 176.300 0.111 0.000 0.976 421 D CA 1.139 55.211 54.000 0.119 0.000 0.853 421 D CB -0.060 40.768 40.800 0.047 0.000 0.939 421 D HN 0.678 nan 8.370 nan 0.000 0.481 422 D N 0.152 120.629 120.400 0.128 0.000 2.395 422 D HA -0.027 4.565 4.640 -0.079 0.000 0.226 422 D C 0.210 176.589 176.300 0.132 0.000 1.146 422 D CA -0.153 53.903 54.000 0.094 0.000 0.830 422 D CB -0.319 40.506 40.800 0.042 0.000 0.958 422 D HN -0.042 nan 8.370 nan 0.000 0.501 423 S N -0.455 115.360 115.700 0.192 0.000 2.617 423 S HA 0.241 4.664 4.470 -0.079 0.000 0.269 423 S C 1.107 175.809 174.600 0.170 0.000 1.292 423 S CA -0.692 57.631 58.200 0.206 0.000 1.010 423 S CB 2.608 65.965 63.200 0.262 0.000 0.944 423 S HN -0.152 nan 8.310 nan 0.000 0.536 424 K N 0.622 121.113 120.400 0.151 0.000 2.103 424 K HA -0.069 4.204 4.320 -0.079 0.000 0.207 424 K C 1.527 178.213 176.600 0.143 0.000 1.048 424 K CA 1.449 57.808 56.287 0.121 0.000 0.930 424 K CB -0.907 31.654 32.500 0.100 0.000 0.716 424 K HN 0.705 nan 8.250 nan 0.000 0.444 425 F N 0.178 120.166 119.950 0.062 0.000 2.069 425 F HA -0.311 4.166 4.527 -0.082 0.000 0.298 425 F C 2.010 177.871 175.800 0.103 0.000 1.113 425 F CA 1.843 59.882 58.000 0.066 0.000 1.214 425 F CB -0.705 38.330 39.000 0.058 0.000 0.978 425 F HN 0.061 nan 8.300 nan 0.000 0.474 426 c N 0.320 118.996 118.600 0.127 0.000 2.446 426 c HA -0.147 4.375 4.570 -0.079 0.000 0.277 426 c C 2.740 176.874 174.090 0.073 0.000 1.275 426 c CA 1.308 57.686 56.329 0.082 0.000 1.727 426 c CB -1.197 41.424 42.510 0.186 0.000 2.010 426 c HN 0.630 nan 8.230 nan 0.000 0.486 427 E N 0.835 121.073 120.200 0.064 0.000 2.077 427 E HA -0.221 4.081 4.350 -0.079 0.000 0.193 427 E C 1.930 178.533 176.600 0.006 0.000 0.989 427 E CA 1.243 57.674 56.400 0.051 0.000 0.800 427 E CB -0.076 29.653 29.700 0.048 0.000 0.746 427 E HN 0.652 nan 8.360 nan 0.000 0.452 428 E N -0.737 119.435 120.200 -0.047 0.000 2.285 428 E HA -0.079 4.223 4.350 -0.079 0.000 0.194 428 E C 1.845 178.339 176.600 -0.176 0.000 0.997 428 E CA 1.125 57.472 56.400 -0.088 0.000 0.845 428 E CB 0.212 29.868 29.700 -0.073 0.000 0.782 428 E HN 0.226 nan 8.360 nan 0.000 0.491 429 T N -0.114 114.274 114.554 -0.276 0.000 2.896 429 T HA -0.017 4.285 4.350 -0.079 0.000 0.263 429 T C 1.098 175.473 174.700 -0.542 0.000 1.050 429 T CA 0.868 62.694 62.100 -0.457 0.000 1.140 429 T CB -0.014 68.475 68.868 -0.632 0.000 0.877 429 T HN 0.101 nan 8.240 nan 0.000 0.457 430 F N -0.224 119.651 119.950 -0.125 0.000 2.727 430 F HA 0.425 4.909 4.527 -0.071 0.000 0.302 430 F C 1.941 177.711 175.800 -0.049 0.000 1.107 430 F CA 0.084 58.041 58.000 -0.072 0.000 1.277 430 F CB 0.466 39.433 39.000 -0.056 0.000 1.079 430 F HN 0.267 nan 8.300 nan 0.000 0.594 431 G N 0.738 109.592 108.800 0.090 0.000 2.176 431 G HA2 -0.208 3.705 3.960 -0.079 0.000 0.253 431 G HA3 -0.208 3.705 3.960 -0.079 0.000 0.253 431 G C 0.210 175.145 174.900 0.059 0.000 0.979 431 G CA 0.294 45.423 45.100 0.049 0.000 0.641 431 G HN 0.695 nan 8.290 nan 0.000 0.530 432 S N -1.480 114.272 115.700 0.086 0.000 2.615 432 S HA 0.862 5.285 4.470 -0.079 0.000 0.269 432 S C -0.668 173.960 174.600 0.048 0.000 1.161 432 S CA 0.560 58.792 58.200 0.054 0.000 0.817 432 S CB 2.166 65.390 63.200 0.041 0.000 1.131 432 S HN 1.757 nan 8.310 nan 0.000 0.467 433 T N -1.431 113.135 114.554 0.019 0.000 2.907 433 T HA 0.723 5.026 4.350 -0.079 0.000 0.292 433 T C -1.168 173.518 174.700 -0.024 0.000 1.043 433 T CA -0.755 61.348 62.100 0.004 0.000 1.003 433 T CB 1.738 70.620 68.868 0.023 0.000 1.084 433 T HN 0.704 nan 8.240 nan 0.000 0.483 434 E N 1.350 121.524 120.200 -0.043 0.000 2.166 434 E HA 0.405 4.708 4.350 -0.079 0.000 0.275 434 E C -0.844 175.724 176.600 -0.054 0.000 0.941 434 E CA -0.868 55.497 56.400 -0.059 0.000 0.784 434 E CB 1.157 30.806 29.700 -0.085 0.000 1.115 434 E HN 0.593 nan 8.360 nan 0.000 0.399 435 D N 1.850 122.214 120.400 -0.059 0.000 2.388 435 D HA 0.181 4.773 4.640 -0.079 0.000 0.254 435 D C -0.067 176.174 176.300 -0.098 0.000 1.111 435 D CA -0.358 53.601 54.000 -0.069 0.000 0.993 435 D CB 0.724 41.489 40.800 -0.059 0.000 1.118 435 D HN 0.350 nan 8.370 nan 0.000 0.502 436 K N -0.768 119.560 120.400 -0.119 0.000 3.230 436 K HA -0.160 4.113 4.320 -0.079 0.000 0.285 436 K C -0.241 176.225 176.600 -0.223 0.000 1.196 436 K CA 0.581 56.770 56.287 -0.163 0.000 0.838 436 K CB -0.773 31.645 32.500 -0.138 0.000 1.262 436 K HN 0.315 nan 8.250 nan 0.000 0.492 437 R N 0.053 120.425 120.500 -0.214 0.000 2.902 437 R HA 0.367 4.659 4.340 -0.079 0.000 0.258 437 R C 1.436 177.551 176.300 -0.309 0.000 1.071 437 R CA -0.880 55.055 56.100 -0.275 0.000 1.024 437 R CB 0.276 30.473 30.300 -0.172 0.000 1.184 437 R HN -0.045 nan 8.270 nan 0.000 0.492 438 L N 0.698 121.649 121.223 -0.453 0.000 2.201 438 L HA -0.047 4.246 4.340 -0.079 0.000 0.212 438 L C 1.499 178.313 176.870 -0.093 0.000 1.105 438 L CA 1.123 55.702 54.840 -0.435 0.000 0.775 438 L CB -0.084 41.443 42.059 -0.886 0.000 0.913 438 L HN 0.338 nan 8.230 nan 0.000 0.440 439 M N -0.805 118.763 119.600 -0.053 0.000 2.505 439 M HA 0.100 4.532 4.480 -0.079 0.000 0.230 439 M C 0.913 177.290 176.300 0.129 0.000 1.153 439 M CA 0.126 55.411 55.300 -0.025 0.000 0.997 439 M CB -0.859 31.724 32.600 -0.029 0.000 1.606 439 M HN 0.009 nan 8.290 nan 0.000 0.481 440 S N 0.979 116.717 115.700 0.063 0.000 2.560 440 S HA 0.078 4.500 4.470 -0.079 0.000 0.284 440 S C 1.372 175.969 174.600 -0.006 0.000 1.327 440 S CA 0.283 58.490 58.200 0.012 0.000 1.055 440 S CB 0.670 63.828 63.200 -0.070 0.000 0.868 440 S HN 0.565 nan 8.310 nan 0.000 0.506 441 S N 4.151 119.738 115.700 -0.188 0.000 2.558 441 S HA 0.151 4.574 4.470 -0.079 0.000 0.217 441 S C 0.657 175.119 174.600 -0.230 0.000 0.975 441 S CA -0.130 57.827 58.200 -0.404 0.000 0.912 441 S CB -0.761 62.033 63.200 -0.676 0.000 0.776 441 S HN 0.773 nan 8.310 nan 0.000 0.526 442 I N -1.475 118.998 120.570 -0.161 0.000 2.648 442 I HA 0.591 4.714 4.170 -0.079 0.000 0.304 442 I C -0.927 175.099 176.117 -0.152 0.000 1.009 442 I CA -1.506 59.712 61.300 -0.135 0.000 1.114 442 I CB 1.549 39.492 38.000 -0.095 0.000 1.293 442 I HN -0.091 nan 8.210 nan 0.000 0.449 443 L N 5.396 126.530 121.223 -0.149 0.000 2.270 443 L HA 0.371 4.663 4.340 -0.079 0.000 0.286 443 L C 0.720 177.527 176.870 -0.106 0.000 1.059 443 L CA -0.117 54.608 54.840 -0.192 0.000 0.839 443 L CB 0.698 42.624 42.059 -0.222 0.000 1.221 443 L HN 0.985 nan 8.230 nan 0.000 0.431 444 T N -1.550 112.940 114.554 -0.107 0.000 3.257 444 T HA 0.440 4.742 4.350 -0.079 0.000 0.176 444 T C 0.507 175.183 174.700 -0.040 0.000 0.892 444 T CA 0.399 62.464 62.100 -0.059 0.000 1.147 444 T CB 0.823 69.649 68.868 -0.069 0.000 1.840 444 T HN 0.479 nan 8.240 nan 0.000 0.375 445 S N -0.257 115.389 115.700 -0.089 0.000 2.643 445 S HA 0.700 5.123 4.470 -0.079 0.000 0.270 445 S C -1.950 172.514 174.600 -0.227 0.000 1.166 445 S CA -1.075 57.065 58.200 -0.100 0.000 0.815 445 S CB 1.398 64.569 63.200 -0.049 0.000 1.139 445 S HN 0.506 nan 8.310 nan 0.000 0.472 446 I N 2.057 122.442 120.570 -0.308 0.000 2.406 446 I HA 0.414 4.537 4.170 -0.079 0.000 0.290 446 I C -0.572 175.372 176.117 -0.287 0.000 0.999 446 I CA -0.319 60.718 61.300 -0.439 0.000 1.124 446 I CB 1.497 38.982 38.000 -0.858 0.000 1.289 446 I HN 0.871 nan 8.210 nan 0.000 0.441 447 D N 5.218 125.460 120.400 -0.265 0.000 2.344 447 D HA 0.254 4.846 4.640 -0.079 0.000 0.253 447 D C 1.034 177.192 176.300 -0.236 0.000 1.255 447 D CA 0.001 53.882 54.000 -0.199 0.000 0.894 447 D CB 1.344 42.041 40.800 -0.171 0.000 1.067 447 D HN 0.646 nan 8.370 nan 0.000 0.492 448 A N 3.137 125.858 122.820 -0.164 0.000 2.019 448 A HA -0.152 4.120 4.320 -0.079 0.000 0.219 448 A C 2.058 179.556 177.584 -0.142 0.000 1.164 448 A CA 1.661 53.611 52.037 -0.144 0.000 0.644 448 A CB -0.362 18.611 19.000 -0.046 0.000 0.805 448 A HN 0.591 nan 8.150 nan 0.000 0.449 449 S N -1.776 113.867 115.700 -0.095 0.000 2.527 449 S HA 0.120 4.542 4.470 -0.079 0.000 0.222 449 S C 0.732 175.296 174.600 -0.061 0.000 0.985 449 S CA 0.798 59.003 58.200 0.007 0.000 0.921 449 S CB -0.019 63.195 63.200 0.024 0.000 0.772 449 S HN 0.458 nan 8.310 nan 0.000 0.529 450 K N 1.416 121.652 120.400 -0.274 0.000 2.987 450 K HA 0.261 4.534 4.320 -0.079 0.000 0.224 450 K C -2.770 173.587 176.600 -0.405 0.000 1.209 450 K CA -1.226 54.877 56.287 -0.306 0.000 0.971 450 K CB 1.413 33.858 32.500 -0.092 0.000 1.252 450 K HN -0.003 nan 8.250 nan 0.000 0.580 451 P HA -0.058 nan 4.420 nan 0.000 0.233 451 P C -0.655 176.188 177.300 -0.762 0.000 1.167 451 P CA 0.487 63.145 63.100 -0.737 0.000 0.770 451 P CB 0.121 31.265 31.700 -0.928 0.000 0.837 452 W N 0.837 121.987 121.300 -0.251 0.000 2.632 452 W HA 0.370 5.045 4.660 0.025 0.000 0.328 452 W C 0.696 177.126 176.519 -0.148 0.000 1.044 452 W CA -0.732 56.502 57.345 -0.184 0.000 1.225 452 W CB 1.142 30.512 29.460 -0.150 0.000 1.396 452 W HN -0.240 nan 8.180 nan 0.000 0.499 453 S N 1.180 116.949 115.700 0.115 0.000 2.624 453 S HA 0.188 4.611 4.470 -0.079 0.000 0.263 453 S C 1.174 175.740 174.600 -0.057 0.000 1.287 453 S CA -0.464 57.726 58.200 -0.017 0.000 0.990 453 S CB 1.554 64.722 63.200 -0.053 0.000 0.950 453 S HN 0.540 nan 8.310 nan 0.000 0.561 454 K N 0.252 120.537 120.400 -0.192 0.000 2.097 454 K HA -0.066 4.206 4.320 -0.079 0.000 0.206 454 K C 2.222 178.580 176.600 -0.404 0.000 1.049 454 K CA 1.654 57.761 56.287 -0.300 0.000 0.933 454 K CB -1.192 31.031 32.500 -0.460 0.000 0.717 454 K HN 0.715 nan 8.250 nan 0.000 0.442 455 c N 0.161 118.462 118.600 -0.497 0.000 2.413 455 c HA -0.126 4.397 4.570 -0.079 0.000 0.276 455 c C 2.467 176.595 174.090 0.063 0.000 1.248 455 c CA 1.794 58.015 56.329 -0.181 0.000 1.742 455 c CB -1.164 41.322 42.510 -0.040 0.000 2.017 455 c HN 0.611 nan 8.230 nan 0.000 0.481 456 T N 0.683 115.252 114.554 0.025 0.000 2.674 456 T HA -0.164 4.139 4.350 -0.079 0.000 0.265 456 T C 2.029 176.722 174.700 -0.011 0.000 1.039 456 T CA 2.283 64.400 62.100 0.029 0.000 1.150 456 T CB -0.464 68.449 68.868 0.076 0.000 0.864 456 T HN 0.845 nan 8.240 nan 0.000 0.427 457 S N 2.032 117.724 115.700 -0.014 0.000 2.368 457 S HA -0.048 4.374 4.470 -0.079 0.000 0.225 457 S C 2.432 177.064 174.600 0.055 0.000 1.030 457 S CA 1.128 59.319 58.200 -0.013 0.000 0.999 457 S CB -0.754 62.448 63.200 0.003 0.000 0.844 457 S HN 0.501 nan 8.310 nan 0.000 0.459 458 A N 1.828 124.721 122.820 0.123 0.000 1.902 458 A HA -0.038 4.234 4.320 -0.079 0.000 0.217 458 A C 2.451 180.150 177.584 0.191 0.000 1.181 458 A CA 2.129 54.285 52.037 0.199 0.000 0.623 458 A CB -1.664 17.567 19.000 0.384 0.000 0.818 458 A HN 0.587 nan 8.150 nan 0.000 0.443 459 T N -0.239 114.440 114.554 0.208 0.000 2.777 459 T HA -0.067 4.236 4.350 -0.079 0.000 0.266 459 T C 1.841 176.635 174.700 0.157 0.000 1.040 459 T CA 1.367 63.596 62.100 0.216 0.000 1.141 459 T CB -0.296 68.708 68.868 0.227 0.000 0.868 459 T HN 0.421 nan 8.240 nan 0.000 0.444 460 I N 0.795 121.411 120.570 0.077 0.000 2.353 460 I HA -0.167 3.955 4.170 -0.079 0.000 0.248 460 I C 2.372 178.574 176.117 0.142 0.000 1.119 460 I CA 1.060 62.401 61.300 0.069 0.000 1.417 460 I CB -0.152 37.814 38.000 -0.056 0.000 1.078 460 I HN 0.203 nan 8.210 nan 0.000 0.421 461 T N 0.400 115.017 114.554 0.105 0.000 2.684 461 T HA -0.219 4.083 4.350 -0.079 0.000 0.267 461 T C 1.723 176.492 174.700 0.115 0.000 1.036 461 T CA 1.691 63.850 62.100 0.098 0.000 1.148 461 T CB -0.249 68.667 68.868 0.080 0.000 0.863 461 T HN 0.445 nan 8.240 nan 0.000 0.436 462 E N -0.065 120.220 120.200 0.142 0.000 2.077 462 E HA -0.093 4.209 4.350 -0.079 0.000 0.193 462 E C 1.925 178.624 176.600 0.165 0.000 0.989 462 E CA 0.823 57.305 56.400 0.137 0.000 0.800 462 E CB -0.258 29.539 29.700 0.161 0.000 0.746 462 E HN 0.471 nan 8.360 nan 0.000 0.452 463 F N 1.506 121.502 119.950 0.076 0.000 2.095 463 F HA -0.202 4.280 4.527 -0.075 0.000 0.298 463 F C 1.970 177.796 175.800 0.043 0.000 1.104 463 F CA 1.342 59.411 58.000 0.115 0.000 1.232 463 F CB -0.082 38.980 39.000 0.104 0.000 0.987 463 F HN -0.086 nan 8.300 nan 0.000 0.475 464 L N -0.445 120.877 121.223 0.164 0.000 2.072 464 L HA -0.174 4.118 4.340 -0.079 0.000 0.205 464 L C 2.103 178.927 176.870 -0.077 0.000 1.079 464 L CA 1.208 56.063 54.840 0.025 0.000 0.752 464 L CB -0.830 41.290 42.059 0.101 0.000 0.906 464 L HN 0.024 nan 8.230 nan 0.000 0.436 465 D N 0.118 120.494 120.400 -0.041 0.000 2.178 465 D HA -0.164 4.429 4.640 -0.079 0.000 0.201 465 D C 1.535 177.747 176.300 -0.147 0.000 0.980 465 D CA 1.095 55.055 54.000 -0.066 0.000 0.842 465 D CB -0.142 40.646 40.800 -0.021 0.000 0.948 465 D HN 0.254 nan 8.370 nan 0.000 0.472 466 D N -0.636 119.628 120.400 -0.228 0.000 2.378 466 D HA 0.076 4.668 4.640 -0.079 0.000 0.227 466 D C 1.360 177.250 176.300 -0.683 0.000 1.012 466 D CA 0.824 54.582 54.000 -0.403 0.000 0.905 466 D CB 0.190 40.758 40.800 -0.387 0.000 0.895 466 D HN 0.286 nan 8.370 nan 0.000 0.532 467 G N 0.471 108.945 108.800 -0.543 0.000 2.132 467 G HA2 -0.299 3.614 3.960 -0.079 0.000 0.228 467 G HA3 -0.299 3.614 3.960 -0.079 0.000 0.228 467 G C 0.502 175.125 174.900 -0.460 0.000 1.000 467 G CA 0.089 44.939 45.100 -0.417 0.000 0.693 467 G HN 0.503 nan 8.290 nan 0.000 0.515 468 H N -0.570 118.207 119.070 -0.490 0.000 2.539 468 H HA 0.387 4.895 4.556 -0.080 0.000 0.269 468 H C 2.133 177.159 175.328 -0.505 0.000 0.980 468 H CA 0.510 56.144 56.048 -0.690 0.000 1.152 468 H CB 0.883 29.819 29.762 -1.377 0.000 1.407 468 H HN 0.382 nan 8.280 nan 0.000 0.564 469 G N -0.190 108.489 108.800 -0.201 0.000 3.993 469 G HA2 -0.098 3.815 3.960 -0.079 0.000 0.294 469 G HA3 -0.098 3.815 3.960 -0.079 0.000 0.294 469 G C 0.827 175.742 174.900 0.025 0.000 1.043 469 G CA -0.342 44.789 45.100 0.051 0.000 0.839 469 G HN 0.310 nan 8.290 nan 0.000 0.516 470 N N 0.550 119.239 118.700 -0.018 0.000 2.223 470 N HA -0.145 4.547 4.740 -0.079 0.000 0.185 470 N C 2.234 177.753 175.510 0.015 0.000 1.016 470 N CA 1.707 54.749 53.050 -0.013 0.000 0.863 470 N CB -0.015 38.453 38.487 -0.032 0.000 0.983 470 N HN 0.429 nan 8.380 nan 0.000 0.429 471 c N -0.226 118.398 118.600 0.041 0.000 2.539 471 c HA 0.219 4.741 4.570 -0.079 0.000 0.271 471 c C 1.974 176.109 174.090 0.076 0.000 1.412 471 c CA -0.417 55.948 56.329 0.060 0.000 1.729 471 c CB -1.555 41.011 42.510 0.093 0.000 1.739 471 c HN 0.314 nan 8.230 nan 0.000 0.570 472 L N -0.030 121.236 121.223 0.070 0.000 2.628 472 L HA 0.254 4.547 4.340 -0.079 0.000 0.229 472 L C 2.123 179.024 176.870 0.053 0.000 1.137 472 L CA 0.101 54.984 54.840 0.072 0.000 0.909 472 L CB -0.251 41.857 42.059 0.081 0.000 1.137 472 L HN 0.321 nan 8.230 nan 0.000 0.470 473 L N -0.234 121.010 121.223 0.036 0.000 2.179 473 L HA -0.022 4.271 4.340 -0.079 0.000 0.208 473 L C 1.146 178.027 176.870 0.018 0.000 1.096 473 L CA 0.361 55.213 54.840 0.020 0.000 0.779 473 L CB -0.273 41.789 42.059 0.005 0.000 0.922 473 L HN 0.408 nan 8.230 nan 0.000 0.443 474 D N 0.444 120.858 120.400 0.024 0.000 2.354 474 D HA 0.205 4.798 4.640 -0.079 0.000 0.247 474 D C -0.196 176.125 176.300 0.035 0.000 1.138 474 D CA -0.292 53.721 54.000 0.022 0.000 0.958 474 D CB 1.467 42.278 40.800 0.018 0.000 1.144 474 D HN -0.047 nan 8.370 nan 0.000 0.458 475 L N 0.321 121.562 121.223 0.030 0.000 2.343 475 L HA 0.349 4.642 4.340 -0.079 0.000 0.275 475 L C -1.899 174.999 176.870 0.047 0.000 1.056 475 L CA -1.983 52.879 54.840 0.036 0.000 0.804 475 L CB 1.481 43.555 42.059 0.025 0.000 1.203 475 L HN 0.314 nan 8.230 nan 0.000 0.440 476 P HA 0.103 nan 4.420 nan 0.000 0.268 476 P C -0.338 176.992 177.300 0.051 0.000 1.205 476 P CA -0.175 62.964 63.100 0.065 0.000 0.771 476 P CB 0.921 32.662 31.700 0.068 0.000 0.858 477 R N 1.148 121.680 120.500 0.053 0.000 2.312 477 R HA 0.131 4.424 4.340 -0.079 0.000 0.205 477 R C 0.721 177.043 176.300 0.036 0.000 0.904 477 R CA 0.359 56.479 56.100 0.034 0.000 1.052 477 R CB 0.329 30.641 30.300 0.019 0.000 1.014 477 R HN 0.443 nan 8.270 nan 0.000 0.503 478 K N 1.363 121.795 120.400 0.052 0.000 2.656 478 K HA 0.080 4.352 4.320 -0.079 0.000 0.253 478 K C -1.649 174.987 176.600 0.060 0.000 1.002 478 K CA -0.498 55.820 56.287 0.052 0.000 0.880 478 K CB 1.331 33.865 32.500 0.058 0.000 1.232 478 K HN -0.106 nan 8.250 nan 0.000 0.456 479 Q N 6.315 126.145 119.800 0.050 0.000 2.330 479 Q HA 0.391 4.683 4.340 -0.079 0.000 0.269 479 Q C -0.908 175.118 176.000 0.043 0.000 1.022 479 Q CA -0.787 55.046 55.803 0.050 0.000 0.796 479 Q CB 1.491 30.259 28.738 0.049 0.000 1.271 479 Q HN 0.554 nan 8.270 nan 0.000 0.450 480 I N 0.000 120.595 120.570 0.041 0.000 2.984 480 I HA 0.000 4.122 4.170 -0.079 0.000 0.288 480 I CA 0.000 61.320 61.300 0.034 0.000 1.566 480 I CB 0.000 38.019 38.000 0.032 0.000 1.214 480 I HN 0.000 nan 8.210 nan 0.000 0.494