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 2hiw_1_B DATA FIRST_RESID 244 DATA SEQUENCE GAMDPNYDKW EMERTDITMK HKLGGGQYGE VYEGVWKKYS LTVAVKTLKE DATA SEQUENCE DTMEVEEFLK EAAVMKEIKH PNLVQLLGVC TREPPFYIIT EFMTYGNLLD DATA SEQUENCE YLRECNRQEV NAVVLLYMAT QISSAMEYLE KKNFIHRDLA ARNCLVGENH DATA SEQUENCE LVKVADFGLS RLMTGDTYTA HAGAKFPIKW TAPESLAYNK FSIKSDVWAF DATA SEQUENCE GVLLWEIATY GMSPYPGIDL SQVYELLEKD YRMERPEGCP EKVYELMRAC DATA SEQUENCE WQWNPSDRPS FAEIHQAFET MFQE 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 244 G HA2 0.000 nan 3.960 nan 0.000 0.244 244 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 244 G C 0.000 174.753 174.900 -0.246 0.000 0.946 244 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 245 A N 0.964 123.555 122.820 -0.382 0.000 2.072 245 A HA 0.264 4.583 4.320 -0.002 0.000 0.216 245 A C 1.514 178.979 177.584 -0.198 0.000 1.156 245 A CA 0.922 52.668 52.037 -0.484 0.000 0.701 245 A CB -0.185 18.573 19.000 -0.404 0.000 0.816 245 A HN 0.493 nan 8.150 nan 0.000 0.458 246 M N 2.065 121.596 119.600 -0.115 0.000 3.742 246 M HA 0.277 4.756 4.480 -0.002 0.000 0.197 246 M C -1.393 174.899 176.300 -0.013 0.000 1.417 246 M CA -0.145 55.124 55.300 -0.051 0.000 1.653 246 M CB -1.392 31.184 32.600 -0.039 0.000 1.079 246 M HN 0.085 nan 8.290 nan 0.000 0.558 247 D N 1.458 121.864 120.400 0.009 0.000 2.738 247 D HA 0.501 5.140 4.640 -0.002 0.000 0.237 247 D C -1.924 174.415 176.300 0.064 0.000 1.123 247 D CA -1.010 53.023 54.000 0.055 0.000 0.856 247 D CB 2.107 42.976 40.800 0.116 0.000 1.552 247 D HN 0.105 nan 8.370 nan 0.000 0.480 248 P HA 0.303 nan 4.420 nan 0.000 0.227 248 P C -0.809 176.524 177.300 0.055 0.000 1.801 248 P CA -0.320 62.809 63.100 0.049 0.000 0.971 248 P CB -0.447 31.274 31.700 0.034 0.000 1.653 249 N N -2.670 116.077 118.700 0.080 0.000 3.503 249 N HA -0.097 4.642 4.740 -0.002 0.000 0.145 249 N C -0.706 174.860 175.510 0.092 0.000 1.029 249 N CA -0.676 52.416 53.050 0.070 0.000 2.824 249 N CB -1.727 36.782 38.487 0.038 0.000 1.282 249 N HN -0.097 nan 8.380 nan 0.000 0.780 250 Y N 1.775 122.084 120.300 0.015 0.000 2.987 250 Y HA 0.211 4.760 4.550 -0.002 0.000 0.339 250 Y C -0.365 175.551 175.900 0.026 0.000 1.272 250 Y CA 0.623 58.731 58.100 0.015 0.000 1.562 250 Y CB 0.417 38.881 38.460 0.007 0.000 1.253 250 Y HN 0.326 nan 8.280 nan 0.000 0.604 251 D N 4.344 124.318 120.400 -0.709 0.000 2.502 251 D HA 0.229 4.868 4.640 -0.002 0.000 0.249 251 D C 0.117 175.834 176.300 -0.970 0.000 1.092 251 D CA -0.670 52.939 54.000 -0.650 0.000 0.839 251 D CB 1.301 41.983 40.800 -0.197 0.000 1.264 251 D HN 0.651 nan 8.370 nan 0.000 0.511 252 K N 1.563 121.464 120.400 -0.832 0.000 2.432 252 K HA 0.058 4.377 4.320 -0.002 0.000 0.196 252 K C 1.117 177.495 176.600 -0.369 0.000 1.038 252 K CA 0.334 56.315 56.287 -0.511 0.000 0.986 252 K CB 0.182 32.421 32.500 -0.435 0.000 0.782 252 K HN 0.395 nan 8.250 nan 0.000 0.485 253 W N 2.165 123.345 121.300 -0.200 0.000 2.658 253 W HA 0.122 4.780 4.660 -0.002 0.000 0.263 253 W C 0.202 176.642 176.519 -0.132 0.000 1.274 253 W CA -0.521 56.740 57.345 -0.140 0.000 1.343 253 W CB 0.385 29.762 29.460 -0.137 0.000 1.106 253 W HN -0.090 nan 8.180 nan 0.000 0.615 254 E N 1.819 122.053 120.200 0.056 0.000 2.417 254 E HA 0.051 4.400 4.350 -0.002 0.000 0.261 254 E C 0.219 176.827 176.600 0.014 0.000 1.000 254 E CA 0.484 56.894 56.400 0.017 0.000 0.919 254 E CB 0.109 29.806 29.700 -0.004 0.000 0.955 254 E HN 0.231 nan 8.360 nan 0.000 0.455 255 M N 0.495 120.090 119.600 -0.008 0.000 2.727 255 M HA 0.514 4.993 4.480 -0.002 0.000 0.300 255 M C -0.145 176.146 176.300 -0.016 0.000 1.246 255 M CA -0.964 54.320 55.300 -0.028 0.000 0.835 255 M CB 2.229 34.740 32.600 -0.147 0.000 1.755 255 M HN -0.070 nan 8.290 nan 0.000 0.473 256 E N 1.376 121.584 120.200 0.014 0.000 2.115 256 E HA 0.303 4.652 4.350 -0.002 0.000 0.282 256 E C 0.244 176.864 176.600 0.033 0.000 0.987 256 E CA -0.005 56.415 56.400 0.033 0.000 0.797 256 E CB 1.511 31.254 29.700 0.071 0.000 1.086 256 E HN 0.746 nan 8.360 nan 0.000 0.397 257 R N 1.164 121.664 120.500 -0.000 0.000 2.103 257 R HA -0.133 4.206 4.340 -0.002 0.000 0.242 257 R C 1.701 178.042 176.300 0.067 0.000 1.142 257 R CA 2.161 58.265 56.100 0.007 0.000 0.960 257 R CB -0.070 30.174 30.300 -0.094 0.000 0.858 257 R HN 0.408 nan 8.270 nan 0.000 0.439 258 T N 0.527 115.114 114.554 0.055 0.000 3.098 258 T HA -0.052 4.296 4.350 -0.002 0.000 0.266 258 T C 0.433 175.193 174.700 0.101 0.000 1.145 258 T CA 1.066 63.206 62.100 0.066 0.000 1.092 258 T CB -0.070 68.827 68.868 0.047 0.000 0.908 258 T HN 0.223 nan 8.240 nan 0.000 0.526 259 D N 0.702 121.185 120.400 0.138 0.000 2.350 259 D HA 0.185 4.824 4.640 -0.002 0.000 0.213 259 D C 0.281 176.747 176.300 0.277 0.000 1.031 259 D CA 0.172 54.306 54.000 0.223 0.000 0.861 259 D CB 0.123 41.115 40.800 0.321 0.000 0.926 259 D HN 0.441 nan 8.370 nan 0.000 0.520 260 I N 0.790 121.475 120.570 0.190 0.000 2.330 260 I HA 0.188 4.357 4.170 -0.002 0.000 0.289 260 I C -0.019 176.180 176.117 0.138 0.000 1.001 260 I CA -0.500 60.907 61.300 0.179 0.000 1.193 260 I CB 1.658 39.743 38.000 0.142 0.000 1.345 260 I HN -0.380 nan 8.210 nan 0.000 0.461 261 T N 7.310 121.935 114.554 0.118 0.000 2.737 261 T HA 0.316 4.665 4.350 -0.002 0.000 0.296 261 T C 0.238 174.968 174.700 0.050 0.000 0.922 261 T CA -0.339 61.805 62.100 0.074 0.000 1.079 261 T CB 0.266 69.167 68.868 0.056 0.000 0.892 261 T HN 0.304 nan 8.240 nan 0.000 0.514 262 M N 4.149 123.770 119.600 0.035 0.000 2.108 262 M HA 0.333 4.812 4.480 -0.002 0.000 0.354 262 M C 0.677 176.998 176.300 0.035 0.000 1.229 262 M CA -0.191 55.109 55.300 0.000 0.000 1.081 262 M CB 1.266 33.824 32.600 -0.069 0.000 1.606 262 M HN 0.566 nan 8.290 nan 0.000 0.467 263 K N 1.385 121.829 120.400 0.072 0.000 2.878 263 K HA 0.231 4.550 4.320 -0.002 0.000 0.204 263 K C -0.086 176.725 176.600 0.352 0.000 1.093 263 K CA 0.244 56.589 56.287 0.095 0.000 1.250 263 K CB 0.387 32.880 32.500 -0.012 0.000 1.692 263 K HN 0.489 nan 8.250 nan 0.000 0.470 264 H N 0.169 119.324 119.070 0.142 0.000 2.907 264 H HA 0.346 4.900 4.556 -0.002 0.000 0.361 264 H C -1.065 174.345 175.328 0.137 0.000 1.194 264 H CA -0.967 55.187 56.048 0.177 0.000 1.152 264 H CB 1.196 30.999 29.762 0.067 0.000 1.867 264 H HN 0.024 nan 8.280 nan 0.000 0.561 265 K N 0.977 121.359 120.400 -0.031 0.000 2.527 265 K HA 0.019 4.337 4.320 -0.002 0.000 0.278 265 K C -0.073 176.458 176.600 -0.115 0.000 0.981 265 K CA 0.084 56.119 56.287 -0.420 0.000 1.009 265 K CB 0.392 32.651 32.500 -0.401 0.000 0.895 265 K HN 0.340 nan 8.250 nan 0.000 0.493 266 L N 2.687 123.854 121.223 -0.094 0.000 2.500 266 L HA -0.019 4.320 4.340 -0.002 0.000 0.272 266 L C 1.436 178.369 176.870 0.105 0.000 1.149 266 L CA 0.152 55.034 54.840 0.069 0.000 0.897 266 L CB 0.629 42.744 42.059 0.093 0.000 1.178 266 L HN 0.913 nan 8.230 nan 0.000 0.473 267 G N 2.400 111.259 108.800 0.097 0.000 2.539 267 G HA2 -0.069 3.889 3.960 -0.002 0.000 0.215 267 G HA3 -0.069 3.889 3.960 -0.002 0.000 0.215 267 G C 1.006 175.930 174.900 0.041 0.000 1.141 267 G CA 0.372 45.502 45.100 0.049 0.000 0.806 267 G HN 0.734 nan 8.290 nan 0.000 0.533 268 G N 0.063 108.934 108.800 0.118 0.000 3.090 268 G HA2 0.440 4.399 3.960 -0.002 0.000 0.259 268 G HA3 0.440 4.399 3.960 -0.002 0.000 0.259 268 G C 0.984 175.895 174.900 0.019 0.000 0.797 268 G CA 0.415 45.577 45.100 0.104 0.000 2.032 268 G HN 1.230 nan 8.290 nan 0.000 0.614 269 G N 0.061 108.750 108.800 -0.185 0.000 2.198 269 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.156 269 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.156 269 G C 0.254 174.705 174.900 -0.748 0.000 1.012 269 G CA -0.302 44.530 45.100 -0.447 0.000 0.692 269 G HN 0.730 nan 8.290 nan 0.000 0.492 270 Q N -1.217 118.254 119.800 -0.548 0.000 2.588 270 Q HA -0.224 4.114 4.340 -0.002 0.000 0.193 270 Q C 0.128 175.846 176.000 -0.470 0.000 1.361 270 Q CA 1.334 56.902 55.803 -0.392 0.000 0.694 270 Q CB -1.550 27.064 28.738 -0.208 0.000 0.802 270 Q HN 0.808 nan 8.270 nan 0.000 0.310 271 Y N 0.388 120.608 120.300 -0.134 0.000 2.468 271 Y HA 0.326 4.874 4.550 -0.002 0.000 0.268 271 Y C 1.843 177.693 175.900 -0.082 0.000 1.177 271 Y CA 0.539 58.567 58.100 -0.120 0.000 1.265 271 Y CB 0.641 38.982 38.460 -0.198 0.000 1.103 271 Y HN 0.909 nan 8.280 nan 0.000 0.522 272 G N 0.532 109.325 108.800 -0.011 0.000 2.662 272 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.236 272 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.236 272 G C -0.179 174.678 174.900 -0.072 0.000 1.212 272 G CA -0.407 44.678 45.100 -0.025 0.000 0.968 272 G HN 0.108 nan 8.290 nan 0.000 0.576 273 E N 1.207 121.413 120.200 0.009 0.000 2.452 273 E HA 0.432 4.781 4.350 -0.002 0.000 0.293 273 E C 0.009 176.674 176.600 0.108 0.000 1.535 273 E CA 0.108 56.556 56.400 0.080 0.000 1.816 273 E CB 0.423 30.244 29.700 0.203 0.000 1.494 273 E HN 0.500 nan 8.360 nan 0.000 0.464 274 V N 1.706 121.560 119.914 -0.100 0.000 2.384 274 V HA 0.334 4.453 4.120 -0.002 0.000 0.287 274 V C -0.674 175.295 176.094 -0.208 0.000 1.020 274 V CA -0.791 61.497 62.300 -0.021 0.000 0.850 274 V CB 0.560 32.382 31.823 -0.002 0.000 0.987 274 V HN 0.203 nan 8.190 nan 0.000 0.436 275 Y N 1.516 121.806 120.300 -0.016 0.000 2.485 275 Y HA 0.450 4.999 4.550 -0.002 0.000 0.345 275 Y C 0.391 176.280 175.900 -0.019 0.000 0.998 275 Y CA -0.957 57.134 58.100 -0.015 0.000 1.059 275 Y CB 1.608 40.033 38.460 -0.058 0.000 1.234 275 Y HN 0.667 nan 8.280 nan 0.000 0.461 276 E N 1.189 121.462 120.200 0.122 0.000 2.360 276 E HA 0.498 4.846 4.350 -0.002 0.000 0.269 276 E C -0.317 176.290 176.600 0.011 0.000 1.022 276 E CA -0.082 56.310 56.400 -0.013 0.000 0.887 276 E CB 0.571 30.194 29.700 -0.128 0.000 0.990 276 E HN 0.871 nan 8.360 nan 0.000 0.426 277 G N 1.641 110.421 108.800 -0.033 0.000 2.733 277 G HA2 0.529 4.488 3.960 -0.002 0.000 0.288 277 G HA3 0.529 4.488 3.960 -0.002 0.000 0.288 277 G C -1.474 173.428 174.900 0.003 0.000 1.373 277 G CA -0.570 44.530 45.100 0.000 0.000 0.895 277 G HN 0.441 nan 8.290 nan 0.000 0.479 278 V N 0.532 120.481 119.914 0.059 0.000 2.447 278 V HA 0.276 4.395 4.120 -0.002 0.000 0.292 278 V C -1.176 175.054 176.094 0.226 0.000 1.021 278 V CA -0.752 61.612 62.300 0.106 0.000 0.850 278 V CB 1.625 33.481 31.823 0.054 0.000 1.005 278 V HN 0.727 nan 8.190 nan 0.000 0.426 279 W N 5.898 127.234 121.300 0.060 0.000 2.659 279 W HA 0.288 4.946 4.660 -0.002 0.000 0.342 279 W C 1.160 177.741 176.519 0.103 0.000 1.287 279 W CA -0.998 56.406 57.345 0.097 0.000 1.460 279 W CB 0.351 29.886 29.460 0.126 0.000 1.503 279 W HN 0.651 nan 8.180 nan 0.000 0.483 280 K N 3.283 123.855 120.400 0.286 0.000 2.211 280 K HA -0.216 4.103 4.320 -0.002 0.000 0.204 280 K C 1.861 178.416 176.600 -0.075 0.000 1.047 280 K CA 1.244 57.582 56.287 0.086 0.000 0.935 280 K CB 0.194 32.750 32.500 0.092 0.000 0.728 280 K HN 0.200 nan 8.250 nan 0.000 0.452 281 K N -0.007 120.257 120.400 -0.227 0.000 2.209 281 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 281 K C 1.205 177.414 176.600 -0.651 0.000 1.048 281 K CA 1.446 57.463 56.287 -0.448 0.000 0.940 281 K CB -0.037 32.145 32.500 -0.530 0.000 0.729 281 K HN 0.335 nan 8.250 nan 0.000 0.451 282 Y N 0.319 120.325 120.300 -0.490 0.000 2.557 282 Y HA 0.103 4.652 4.550 -0.002 0.000 0.247 282 Y C 0.216 176.015 175.900 -0.168 0.000 1.164 282 Y CA -0.357 57.542 58.100 -0.335 0.000 1.218 282 Y CB 0.413 38.620 38.460 -0.422 0.000 1.210 282 Y HN -0.095 nan 8.280 nan 0.000 0.529 283 S N 1.031 116.718 115.700 -0.022 0.000 3.631 283 S HA -0.240 4.229 4.470 -0.002 0.000 0.366 283 S C -0.446 174.182 174.600 0.047 0.000 0.993 283 S CA 0.532 58.738 58.200 0.010 0.000 1.167 283 S CB -1.712 61.482 63.200 -0.010 0.000 0.909 283 S HN 0.401 nan 8.310 nan 0.000 0.478 284 L N 1.390 122.669 121.223 0.092 0.000 2.319 284 L HA 0.509 4.848 4.340 -0.002 0.000 0.281 284 L C 0.234 177.183 176.870 0.132 0.000 1.005 284 L CA -0.014 54.897 54.840 0.118 0.000 0.828 284 L CB 1.536 43.685 42.059 0.149 0.000 1.227 284 L HN 0.155 nan 8.230 nan 0.000 0.415 285 T N 4.710 119.298 114.554 0.056 0.000 2.902 285 T HA 0.401 4.749 4.350 -0.002 0.000 0.301 285 T C 0.005 174.750 174.700 0.076 0.000 1.012 285 T CA 0.307 62.389 62.100 -0.029 0.000 1.151 285 T CB 0.386 69.127 68.868 -0.212 0.000 0.946 285 T HN 0.567 nan 8.240 nan 0.000 0.542 286 V N -0.057 119.894 119.914 0.063 0.000 3.141 286 V HA 0.999 5.117 4.120 -0.002 0.000 0.312 286 V C -0.534 175.635 176.094 0.124 0.000 1.157 286 V CA -1.664 60.722 62.300 0.144 0.000 1.041 286 V CB 1.878 33.784 31.823 0.138 0.000 1.071 286 V HN 0.951 nan 8.190 nan 0.000 0.441 287 A N 1.379 124.298 122.820 0.166 0.000 2.287 287 A HA 0.834 5.153 4.320 -0.002 0.000 0.317 287 A C -0.685 176.936 177.584 0.062 0.000 1.220 287 A CA -0.610 51.510 52.037 0.139 0.000 0.835 287 A CB 1.168 20.259 19.000 0.152 0.000 1.180 287 A HN 1.340 nan 8.150 nan 0.000 0.500 288 V N 3.175 123.113 119.914 0.040 0.000 2.378 288 V HA 0.363 4.482 4.120 -0.002 0.000 0.288 288 V C 0.143 176.253 176.094 0.027 0.000 1.016 288 V CA -0.667 61.614 62.300 -0.032 0.000 0.840 288 V CB 1.399 33.095 31.823 -0.212 0.000 0.994 288 V HN 0.909 nan 8.190 nan 0.000 0.431 289 K N 3.437 123.885 120.400 0.081 0.000 2.211 289 K HA 0.614 4.933 4.320 -0.002 0.000 0.275 289 K C -0.282 176.519 176.600 0.334 0.000 1.024 289 K CA -0.160 56.251 56.287 0.207 0.000 0.887 289 K CB 1.008 33.631 32.500 0.205 0.000 1.084 289 K HN 0.798 nan 8.250 nan 0.000 0.463 290 T N 3.742 118.456 114.554 0.267 0.000 2.940 290 T HA 0.472 4.820 4.350 -0.002 0.000 0.288 290 T C -0.604 174.091 174.700 -0.009 0.000 1.045 290 T CA -0.969 61.225 62.100 0.157 0.000 1.018 290 T CB 0.932 69.846 68.868 0.077 0.000 1.151 290 T HN 0.633 nan 8.240 nan 0.000 0.529 291 L N -0.572 120.454 121.223 -0.327 0.000 2.386 291 L HA 0.808 5.146 4.340 -0.002 0.000 0.271 291 L C -0.221 176.529 176.870 -0.200 0.000 0.993 291 L CA -0.957 53.690 54.840 -0.323 0.000 0.819 291 L CB 2.056 43.723 42.059 -0.653 0.000 1.294 291 L HN 0.462 nan 8.230 nan 0.000 0.414 292 K N 0.810 121.147 120.400 -0.104 0.000 3.784 292 K HA 0.326 4.645 4.320 -0.002 0.000 0.226 292 K C 0.431 176.982 176.600 -0.082 0.000 1.180 292 K CA -0.103 56.139 56.287 -0.075 0.000 1.557 292 K CB 0.481 32.971 32.500 -0.017 0.000 2.225 292 K HN 0.688 nan 8.250 nan 0.000 0.479 293 E N 1.755 121.924 120.200 -0.052 0.000 2.423 293 E HA 0.071 4.420 4.350 -0.002 0.000 0.198 293 E C -0.843 175.730 176.600 -0.044 0.000 1.038 293 E CA 0.291 56.661 56.400 -0.049 0.000 1.011 293 E CB 0.475 30.155 29.700 -0.034 0.000 1.118 293 E HN 0.324 nan 8.360 nan 0.000 0.451 294 D N 0.186 120.556 120.400 -0.050 0.000 2.559 294 D HA 0.045 4.684 4.640 -0.002 0.000 0.234 294 D C 0.855 177.131 176.300 -0.039 0.000 1.226 294 D CA -0.112 53.867 54.000 -0.036 0.000 0.830 294 D CB 0.366 41.153 40.800 -0.021 0.000 1.028 294 D HN -0.115 nan 8.370 nan 0.000 0.492 295 T N 1.298 115.819 114.554 -0.054 0.000 2.960 295 T HA -0.302 4.046 4.350 -0.002 0.000 0.253 295 T C 1.621 176.304 174.700 -0.029 0.000 1.014 295 T CA 1.542 63.609 62.100 -0.055 0.000 1.173 295 T CB -0.322 68.515 68.868 -0.051 0.000 0.815 295 T HN 0.235 nan 8.240 nan 0.000 0.502 296 M N 1.293 120.882 119.600 -0.018 0.000 2.706 296 M HA -0.021 4.458 4.480 -0.002 0.000 0.251 296 M C 1.344 177.650 176.300 0.011 0.000 1.070 296 M CA 1.137 56.434 55.300 -0.005 0.000 1.073 296 M CB -0.651 31.944 32.600 -0.008 0.000 1.449 296 M HN 0.578 nan 8.290 nan 0.000 0.531 297 E N -2.584 117.628 120.200 0.020 0.000 2.945 297 E HA 0.191 4.540 4.350 -0.002 0.000 0.196 297 E C 0.754 177.420 176.600 0.111 0.000 0.965 297 E CA -0.161 56.276 56.400 0.061 0.000 1.270 297 E CB -0.420 29.322 29.700 0.070 0.000 1.045 297 E HN 0.088 nan 8.360 nan 0.000 0.474 298 V N 1.065 121.025 119.914 0.077 0.000 2.407 298 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 298 V C 2.390 178.602 176.094 0.195 0.000 1.055 298 V CA 2.118 64.503 62.300 0.142 0.000 1.049 298 V CB -0.209 31.661 31.823 0.078 0.000 0.662 298 V HN 0.400 nan 8.190 nan 0.000 0.455 299 E N -0.299 119.971 120.200 0.117 0.000 2.106 299 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 299 E C 2.182 178.828 176.600 0.077 0.000 0.984 299 E CA 0.970 57.422 56.400 0.086 0.000 0.806 299 E CB 0.087 29.816 29.700 0.049 0.000 0.750 299 E HN 0.556 nan 8.360 nan 0.000 0.458 300 E N -0.736 119.518 120.200 0.090 0.000 2.340 300 E HA -0.038 4.310 4.350 -0.002 0.000 0.194 300 E C 1.701 178.350 176.600 0.082 0.000 0.996 300 E CA -0.092 56.341 56.400 0.056 0.000 0.869 300 E CB -0.183 29.539 29.700 0.037 0.000 0.835 300 E HN 0.207 nan 8.360 nan 0.000 0.493 301 F N 0.901 120.863 119.950 0.020 0.000 2.234 301 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 301 F C 1.782 177.591 175.800 0.015 0.000 1.087 301 F CA 0.790 58.812 58.000 0.037 0.000 1.340 301 F CB 0.192 39.253 39.000 0.101 0.000 1.031 301 F HN -0.032 nan 8.300 nan 0.000 0.500 302 L N 0.214 121.522 121.223 0.143 0.000 2.131 302 L HA -0.068 4.271 4.340 -0.002 0.000 0.206 302 L C 2.274 179.085 176.870 -0.098 0.000 1.087 302 L CA 1.435 56.278 54.840 0.004 0.000 0.767 302 L CB -1.011 41.083 42.059 0.057 0.000 0.917 302 L HN -0.007 nan 8.230 nan 0.000 0.441 303 K N 0.085 120.441 120.400 -0.072 0.000 2.057 303 K HA -0.190 4.128 4.320 -0.002 0.000 0.206 303 K C 2.112 178.606 176.600 -0.176 0.000 1.050 303 K CA 1.369 57.590 56.287 -0.109 0.000 0.935 303 K CB -0.113 32.341 32.500 -0.077 0.000 0.715 303 K HN 0.293 nan 8.250 nan 0.000 0.439 304 E N -0.435 119.644 120.200 -0.202 0.000 2.058 304 E HA -0.219 4.129 4.350 -0.002 0.000 0.194 304 E C 1.777 178.182 176.600 -0.325 0.000 0.997 304 E CA 1.213 57.452 56.400 -0.269 0.000 0.801 304 E CB -0.180 29.339 29.700 -0.301 0.000 0.746 304 E HN 0.433 nan 8.360 nan 0.000 0.450 305 A N 1.227 123.825 122.820 -0.370 0.000 1.877 305 A HA -0.110 4.208 4.320 -0.002 0.000 0.216 305 A C 2.395 179.775 177.584 -0.341 0.000 1.186 305 A CA 1.881 53.691 52.037 -0.379 0.000 0.620 305 A CB -0.763 18.018 19.000 -0.365 0.000 0.822 305 A HN 0.401 nan 8.150 nan 0.000 0.443 306 A N -0.516 122.147 122.820 -0.262 0.000 1.883 306 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 306 A C 2.253 179.705 177.584 -0.220 0.000 1.186 306 A CA 1.904 53.809 52.037 -0.219 0.000 0.624 306 A CB -1.094 17.817 19.000 -0.148 0.000 0.822 306 A HN 0.404 nan 8.150 nan 0.000 0.444 307 V N -0.070 119.703 119.914 -0.234 0.000 2.252 307 V HA -0.370 3.749 4.120 -0.002 0.000 0.249 307 V C 2.673 178.639 176.094 -0.213 0.000 1.056 307 V CA 2.496 64.645 62.300 -0.251 0.000 1.022 307 V CB -0.687 30.939 31.823 -0.329 0.000 0.641 307 V HN 0.605 nan 8.190 nan 0.000 0.445 308 M N -0.876 118.564 119.600 -0.266 0.000 2.202 308 M HA -0.217 4.262 4.480 -0.002 0.000 0.262 308 M C 2.156 178.268 176.300 -0.314 0.000 1.063 308 M CA 1.742 56.882 55.300 -0.267 0.000 1.097 308 M CB -0.445 31.965 32.600 -0.316 0.000 1.382 308 M HN 0.279 nan 8.290 nan 0.000 0.413 309 K N -0.180 119.957 120.400 -0.438 0.000 2.211 309 K HA -0.105 4.214 4.320 -0.002 0.000 0.203 309 K C 1.508 178.059 176.600 -0.081 0.000 1.050 309 K CA 0.726 56.708 56.287 -0.508 0.000 0.945 309 K CB 0.000 32.126 32.500 -0.624 0.000 0.732 309 K HN 0.254 nan 8.250 nan 0.000 0.451 310 E N 0.755 120.945 120.200 -0.016 0.000 2.478 310 E HA 0.028 4.377 4.350 -0.002 0.000 0.194 310 E C 0.808 177.549 176.600 0.235 0.000 1.045 310 E CA 0.340 56.821 56.400 0.135 0.000 0.868 310 E CB -0.031 29.785 29.700 0.193 0.000 0.885 310 E HN 0.459 nan 8.360 nan 0.000 0.505 311 I N -1.706 118.980 120.570 0.193 0.000 2.474 311 I HA 0.507 4.675 4.170 -0.002 0.000 0.294 311 I C -0.771 175.432 176.117 0.144 0.000 1.005 311 I CA -1.036 60.438 61.300 0.290 0.000 1.113 311 I CB 1.625 39.806 38.000 0.303 0.000 1.289 311 I HN -0.324 nan 8.210 nan 0.000 0.436 312 K N 4.676 125.123 120.400 0.078 0.000 2.687 312 K HA 0.501 4.820 4.320 -0.002 0.000 0.249 312 K C -1.501 174.865 176.600 -0.390 0.000 0.994 312 K CA -0.619 55.629 56.287 -0.066 0.000 0.913 312 K CB 1.622 34.150 32.500 0.046 0.000 1.202 312 K HN 0.726 nan 8.250 nan 0.000 0.460 313 H N 1.949 120.744 119.070 -0.458 0.000 2.974 313 H HA 0.254 4.809 4.556 -0.001 0.000 0.366 313 H C -2.069 173.109 175.328 -0.251 0.000 1.155 313 H CA -1.771 53.968 56.048 -0.515 0.000 1.186 313 H CB 1.927 31.240 29.762 -0.748 0.000 1.799 313 H HN 0.260 nan 8.280 nan 0.000 0.541 314 P HA -0.140 nan 4.420 nan 0.000 0.222 314 P C -0.119 177.105 177.300 -0.127 0.000 1.142 314 P CA 1.148 64.058 63.100 -0.317 0.000 0.788 314 P CB 0.434 31.912 31.700 -0.370 0.000 0.767 315 N N -0.712 118.025 118.700 0.063 0.000 2.291 315 N HA 0.224 4.962 4.740 -0.002 0.000 0.244 315 N C -0.076 175.467 175.510 0.055 0.000 1.216 315 N CA -0.023 53.088 53.050 0.102 0.000 0.879 315 N CB 1.026 39.587 38.487 0.123 0.000 1.167 315 N HN 0.226 nan 8.380 nan 0.000 0.515 316 L N 0.664 121.904 121.223 0.030 0.000 2.346 316 L HA 0.403 4.742 4.340 -0.002 0.000 0.274 316 L C 0.426 177.277 176.870 -0.032 0.000 1.007 316 L CA -0.956 53.873 54.840 -0.018 0.000 0.818 316 L CB 2.823 44.866 42.059 -0.025 0.000 1.284 316 L HN -0.228 nan 8.230 nan 0.000 0.424 317 V N 3.635 123.524 119.914 -0.042 0.000 2.644 317 V HA -0.155 3.963 4.120 -0.002 0.000 0.303 317 V C 0.527 176.601 176.094 -0.033 0.000 1.058 317 V CA 0.559 62.837 62.300 -0.037 0.000 1.228 317 V CB 0.741 32.539 31.823 -0.041 0.000 0.861 317 V HN 0.814 nan 8.190 nan 0.000 0.484 318 Q N 5.799 125.591 119.800 -0.014 0.000 2.323 318 Q HA 0.208 4.546 4.340 -0.002 0.000 0.257 318 Q C -0.506 175.506 176.000 0.019 0.000 1.022 318 Q CA -0.743 55.066 55.803 0.009 0.000 0.919 318 Q CB 1.019 29.772 28.738 0.024 0.000 1.220 318 Q HN 0.753 nan 8.270 nan 0.000 0.427 319 L N 4.955 126.176 121.223 -0.002 0.000 2.410 319 L HA 0.051 4.390 4.340 -0.002 0.000 0.273 319 L C 0.109 177.074 176.870 0.157 0.000 1.152 319 L CA 0.616 55.434 54.840 -0.037 0.000 0.855 319 L CB 0.582 42.473 42.059 -0.279 0.000 1.129 319 L HN 0.844 nan 8.230 nan 0.000 0.463 320 L N 4.524 125.820 121.223 0.121 0.000 2.316 320 L HA 0.517 4.855 4.340 -0.002 0.000 0.207 320 L C 1.037 178.025 176.870 0.198 0.000 1.070 320 L CA 0.454 55.382 54.840 0.147 0.000 0.820 320 L CB -0.238 41.812 42.059 -0.014 0.000 0.992 320 L HN 0.850 nan 8.230 nan 0.000 0.466 321 G N -0.515 108.364 108.800 0.131 0.000 2.321 321 G HA2 0.431 4.390 3.960 -0.002 0.000 0.296 321 G HA3 0.431 4.390 3.960 -0.002 0.000 0.296 321 G C -1.837 173.084 174.900 0.035 0.000 1.287 321 G CA 0.029 45.238 45.100 0.182 0.000 0.846 321 G HN -0.099 nan 8.290 nan 0.000 0.508 322 V N -3.827 116.112 119.914 0.042 0.000 3.102 322 V HA 0.812 4.931 4.120 -0.002 0.000 0.312 322 V C -0.537 175.569 176.094 0.020 0.000 1.135 322 V CA -1.111 61.198 62.300 0.015 0.000 1.022 322 V CB 1.591 33.377 31.823 -0.062 0.000 1.056 322 V HN 1.209 nan 8.190 nan 0.000 0.436 323 C N 2.151 121.483 119.300 0.053 0.000 2.521 323 C HA 0.657 5.116 4.460 -0.002 0.000 0.291 323 C C 0.942 175.910 174.990 -0.036 0.000 1.074 323 C CA 0.319 59.331 59.018 -0.009 0.000 1.495 323 C CB -0.176 27.505 27.740 -0.098 0.000 1.862 323 C HN 1.069 nan 8.230 nan 0.000 0.418 324 T N -1.054 113.391 114.554 -0.183 0.000 3.374 324 T HA 0.232 4.581 4.350 -0.002 0.000 0.267 324 T C 1.112 175.707 174.700 -0.176 0.000 0.996 324 T CA -0.362 61.403 62.100 -0.558 0.000 0.977 324 T CB -0.001 68.388 68.868 -0.799 0.000 1.149 324 T HN 0.530 nan 8.240 nan 0.000 0.517 325 R N 1.669 122.191 120.500 0.037 0.000 2.103 325 R HA 0.243 4.582 4.340 -0.002 0.000 0.212 325 R C -0.163 176.194 176.300 0.096 0.000 1.107 325 R CA 0.393 56.523 56.100 0.050 0.000 1.025 325 R CB 0.046 30.356 30.300 0.017 0.000 0.929 325 R HN 0.579 nan 8.270 nan 0.000 0.456 326 E N -1.088 119.176 120.200 0.108 0.000 6.122 326 E HA -0.062 4.287 4.350 -0.002 0.000 0.189 326 E C -2.447 174.249 176.600 0.160 0.000 1.091 326 E CA -0.336 56.114 56.400 0.083 0.000 1.400 326 E CB -0.517 29.191 29.700 0.014 0.000 0.966 326 E HN 0.115 nan 8.360 nan 0.000 0.345 327 P HA -0.109 nan 4.420 nan 0.000 0.214 327 P C -1.973 175.076 177.300 -0.418 0.000 1.163 327 P CA 1.240 64.182 63.100 -0.264 0.000 0.889 327 P CB -0.577 30.985 31.700 -0.230 0.000 0.790 328 P HA 0.004 nan 4.420 nan 0.000 0.263 328 P C -0.316 176.951 177.300 -0.055 0.000 1.601 328 P CA 0.108 63.095 63.100 -0.188 0.000 1.161 328 P CB -0.920 30.722 31.700 -0.096 0.000 1.730 329 F N 2.463 122.359 119.950 -0.091 0.000 2.563 329 F HA 0.102 4.628 4.527 -0.002 0.000 0.363 329 F C 1.115 177.149 175.800 0.390 0.000 1.123 329 F CA -0.268 57.759 58.000 0.045 0.000 1.307 329 F CB 0.398 39.451 39.000 0.089 0.000 1.115 329 F HN 0.242 nan 8.300 nan 0.000 0.592 330 Y N 3.255 123.772 120.300 0.362 0.000 2.429 330 Y HA 0.542 5.091 4.550 -0.002 0.000 0.342 330 Y C -0.095 175.955 175.900 0.250 0.000 1.004 330 Y CA -1.319 56.949 58.100 0.281 0.000 1.075 330 Y CB 2.161 40.695 38.460 0.124 0.000 1.214 330 Y HN 0.281 nan 8.280 nan 0.000 0.455 331 I N 4.986 125.761 120.570 0.341 0.000 2.382 331 I HA 0.298 4.466 4.170 -0.002 0.000 0.286 331 I C -1.048 175.092 176.117 0.038 0.000 1.002 331 I CA -0.555 60.781 61.300 0.060 0.000 1.135 331 I CB 1.283 39.188 38.000 -0.158 0.000 1.288 331 I HN 0.378 nan 8.210 nan 0.000 0.448 332 I N 5.853 126.426 120.570 0.005 0.000 2.354 332 I HA 0.454 4.623 4.170 -0.002 0.000 0.292 332 I C 0.179 176.285 176.117 -0.018 0.000 0.989 332 I CA 0.049 61.342 61.300 -0.011 0.000 1.188 332 I CB 1.793 39.760 38.000 -0.056 0.000 1.342 332 I HN 0.419 nan 8.210 nan 0.000 0.457 333 T N 3.860 118.421 114.554 0.012 0.000 2.916 333 T HA 0.350 4.699 4.350 -0.002 0.000 0.292 333 T C -0.547 174.195 174.700 0.071 0.000 1.064 333 T CA -0.857 61.258 62.100 0.025 0.000 1.011 333 T CB 1.566 70.441 68.868 0.012 0.000 1.152 333 T HN 0.709 nan 8.240 nan 0.000 0.510 334 E N 0.967 121.211 120.200 0.073 0.000 2.415 334 E HA 0.159 4.508 4.350 -0.002 0.000 0.262 334 E C -0.953 175.718 176.600 0.120 0.000 1.038 334 E CA -0.417 56.044 56.400 0.102 0.000 0.921 334 E CB 0.380 30.117 29.700 0.061 0.000 0.950 334 E HN 0.422 nan 8.360 nan 0.000 0.438 335 F N 3.862 123.812 119.950 -0.000 0.000 2.424 335 F HA 0.237 4.763 4.527 -0.002 0.000 0.356 335 F C -0.248 175.523 175.800 -0.047 0.000 1.110 335 F CA -0.939 57.044 58.000 -0.028 0.000 1.161 335 F CB 0.881 39.866 39.000 -0.024 0.000 1.115 335 F HN 0.402 nan 8.300 nan 0.000 0.507 336 M N 6.706 125.899 119.600 -0.678 0.000 2.108 336 M HA 0.093 4.572 4.480 -0.002 0.000 0.347 336 M C 1.322 177.110 176.300 -0.853 0.000 1.326 336 M CA 0.005 54.971 55.300 -0.558 0.000 1.126 336 M CB 0.835 33.235 32.600 -0.332 0.000 1.606 336 M HN 0.711 nan 8.290 nan 0.000 0.462 337 T N 2.123 116.339 114.554 -0.564 0.000 2.685 337 T HA -0.201 4.147 4.350 -0.002 0.000 0.268 337 T C 1.005 175.308 174.700 -0.663 0.000 1.034 337 T CA 2.039 63.792 62.100 -0.579 0.000 1.149 337 T CB -0.264 68.193 68.868 -0.685 0.000 0.860 337 T HN 0.598 nan 8.240 nan 0.000 0.449 338 Y N 1.106 121.263 120.300 -0.239 0.000 2.571 338 Y HA 0.434 4.983 4.550 -0.002 0.000 0.275 338 Y C 1.727 177.544 175.900 -0.138 0.000 1.179 338 Y CA -0.372 57.628 58.100 -0.167 0.000 1.242 338 Y CB -0.270 38.001 38.460 -0.314 0.000 1.126 338 Y HN 0.412 nan 8.280 nan 0.000 0.524 339 G N 1.886 110.597 108.800 -0.149 0.000 2.598 339 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.269 339 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.269 339 G C -0.025 174.874 174.900 -0.001 0.000 1.289 339 G CA -0.198 44.842 45.100 -0.101 0.000 0.926 339 G HN 0.553 nan 8.290 nan 0.000 0.567 340 N N 0.173 118.922 118.700 0.082 0.000 2.479 340 N HA 0.187 4.926 4.740 -0.002 0.000 0.257 340 N C 1.477 177.100 175.510 0.188 0.000 1.232 340 N CA 0.211 53.360 53.050 0.165 0.000 0.920 340 N CB 1.428 40.069 38.487 0.257 0.000 1.105 340 N HN 0.973 nan 8.380 nan 0.000 0.444 341 L N 1.491 122.821 121.223 0.178 0.000 2.191 341 L HA -0.092 4.247 4.340 -0.002 0.000 0.212 341 L C 2.043 179.046 176.870 0.220 0.000 1.103 341 L CA 1.131 56.088 54.840 0.195 0.000 0.769 341 L CB -0.724 41.411 42.059 0.126 0.000 0.908 341 L HN 0.731 nan 8.230 nan 0.000 0.438 342 L N -0.412 120.930 121.223 0.199 0.000 1.988 342 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 342 L C 2.049 179.025 176.870 0.177 0.000 1.071 342 L CA 1.942 56.894 54.840 0.187 0.000 0.744 342 L CB -1.037 41.134 42.059 0.186 0.000 0.893 342 L HN 0.245 nan 8.230 nan 0.000 0.433 343 D N -1.357 119.150 120.400 0.177 0.000 2.116 343 D HA -0.294 4.345 4.640 -0.002 0.000 0.193 343 D C 2.043 178.453 176.300 0.183 0.000 0.998 343 D CA 1.955 56.053 54.000 0.162 0.000 0.836 343 D CB -0.474 40.421 40.800 0.158 0.000 0.951 343 D HN 0.505 nan 8.370 nan 0.000 0.449 344 Y N 1.034 121.396 120.300 0.103 0.000 2.128 344 Y HA -0.170 4.379 4.550 -0.003 0.000 0.284 344 Y C 2.161 178.117 175.900 0.094 0.000 1.154 344 Y CA 1.318 59.473 58.100 0.092 0.000 1.149 344 Y CB -0.446 38.067 38.460 0.087 0.000 0.976 344 Y HN -0.045 nan 8.280 nan 0.000 0.505 345 L N -0.225 121.038 121.223 0.066 0.000 2.046 345 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 345 L C 2.581 179.484 176.870 0.056 0.000 1.077 345 L CA 1.691 56.551 54.840 0.032 0.000 0.747 345 L CB -0.437 41.678 42.059 0.093 0.000 0.896 345 L HN 0.150 nan 8.230 nan 0.000 0.432 346 R N -0.241 120.296 120.500 0.060 0.000 2.115 346 R HA -0.123 4.215 4.340 -0.002 0.000 0.230 346 R C 1.632 177.927 176.300 -0.008 0.000 1.111 346 R CA 1.073 57.201 56.100 0.047 0.000 0.976 346 R CB -0.055 30.289 30.300 0.072 0.000 0.870 346 R HN 0.406 nan 8.270 nan 0.000 0.445 347 E N -0.222 119.959 120.200 -0.032 0.000 2.481 347 E HA 0.014 4.362 4.350 -0.002 0.000 0.198 347 E C 0.247 176.777 176.600 -0.116 0.000 1.027 347 E CA -0.230 56.144 56.400 -0.043 0.000 0.900 347 E CB 0.436 30.145 29.700 0.014 0.000 0.993 347 E HN 0.347 nan 8.360 nan 0.000 0.482 348 C N -0.266 118.907 119.300 -0.211 0.000 2.520 348 C HA 0.315 4.774 4.460 -0.002 0.000 0.376 348 C C 0.616 175.498 174.990 -0.181 0.000 1.268 348 C CA -1.124 57.714 59.018 -0.301 0.000 2.414 348 C CB 0.180 27.585 27.740 -0.557 0.000 2.521 348 C HN 0.251 nan 8.230 nan 0.000 0.618 349 N N 1.346 119.965 118.700 -0.135 0.000 2.405 349 N HA 0.138 4.877 4.740 -0.002 0.000 0.260 349 N C 1.060 176.524 175.510 -0.078 0.000 1.152 349 N CA -0.351 52.646 53.050 -0.088 0.000 0.948 349 N CB 0.415 38.881 38.487 -0.036 0.000 1.111 349 N HN 0.645 nan 8.380 nan 0.000 0.485 350 R N 1.672 122.088 120.500 -0.139 0.000 2.316 350 R HA -0.032 4.307 4.340 -0.002 0.000 0.202 350 R C 1.089 177.367 176.300 -0.036 0.000 1.029 350 R CA 0.558 56.573 56.100 -0.142 0.000 1.018 350 R CB 0.201 30.252 30.300 -0.415 0.000 0.888 350 R HN 0.656 nan 8.270 nan 0.000 0.471 351 Q N 0.201 119.981 119.800 -0.033 0.000 2.398 351 Q HA -0.041 4.298 4.340 -0.002 0.000 0.204 351 Q C 1.464 177.477 176.000 0.021 0.000 0.932 351 Q CA 0.793 56.593 55.803 -0.005 0.000 0.916 351 Q CB 0.411 29.142 28.738 -0.011 0.000 1.024 351 Q HN 0.459 nan 8.270 nan 0.000 0.504 352 E N 0.363 120.583 120.200 0.033 0.000 2.045 352 E HA -0.012 4.336 4.350 -0.002 0.000 0.190 352 E C 0.114 176.746 176.600 0.053 0.000 0.968 352 E CA 0.456 56.903 56.400 0.079 0.000 0.813 352 E CB 0.698 30.470 29.700 0.121 0.000 0.780 352 E HN -0.020 nan 8.360 nan 0.000 0.455 353 V N 4.062 124.017 119.914 0.068 0.000 2.056 353 V HA 0.078 4.197 4.120 -0.002 0.000 0.267 353 V C 0.171 176.351 176.094 0.142 0.000 1.535 353 V CA -0.206 62.132 62.300 0.063 0.000 1.475 353 V CB -1.065 30.829 31.823 0.119 0.000 1.441 353 V HN 0.291 nan 8.190 nan 0.000 0.500 354 N N 1.898 120.639 118.700 0.069 0.000 2.452 354 N HA 0.483 5.221 4.740 -0.002 0.000 0.296 354 N C 1.608 177.157 175.510 0.065 0.000 1.304 354 N CA -0.052 53.058 53.050 0.099 0.000 0.956 354 N CB 0.686 39.205 38.487 0.053 0.000 1.106 354 N HN 0.142 nan 8.380 nan 0.000 0.555 355 A N -0.034 122.822 122.820 0.061 0.000 1.873 355 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 355 A C 2.261 179.880 177.584 0.057 0.000 1.193 355 A CA 1.966 54.029 52.037 0.043 0.000 0.629 355 A CB -1.402 17.623 19.000 0.043 0.000 0.826 355 A HN 0.484 nan 8.150 nan 0.000 0.447 356 V N -0.318 119.644 119.914 0.079 0.000 2.490 356 V HA -0.177 3.942 4.120 -0.002 0.000 0.250 356 V C 2.370 178.563 176.094 0.165 0.000 1.061 356 V CA 2.246 64.637 62.300 0.151 0.000 1.064 356 V CB -0.246 31.652 31.823 0.126 0.000 0.670 356 V HN 0.332 nan 8.190 nan 0.000 0.461 357 V N -0.092 119.849 119.914 0.045 0.000 2.719 357 V HA -0.141 3.977 4.120 -0.002 0.000 0.252 357 V C 2.238 178.326 176.094 -0.010 0.000 1.065 357 V CA 1.702 63.990 62.300 -0.020 0.000 1.086 357 V CB -0.291 31.367 31.823 -0.274 0.000 0.700 357 V HN 0.492 nan 8.190 nan 0.000 0.467 358 L N -0.970 120.228 121.223 -0.042 0.000 2.056 358 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 358 L C 2.463 179.298 176.870 -0.059 0.000 1.078 358 L CA 1.117 55.896 54.840 -0.101 0.000 0.749 358 L CB -0.689 41.263 42.059 -0.179 0.000 0.901 358 L HN 0.310 nan 8.230 nan 0.000 0.433 359 L N -0.715 120.534 121.223 0.043 0.000 2.017 359 L HA -0.267 4.072 4.340 -0.002 0.000 0.208 359 L C 2.547 179.385 176.870 -0.053 0.000 1.073 359 L CA 1.771 56.690 54.840 0.132 0.000 0.745 359 L CB -0.881 41.354 42.059 0.293 0.000 0.894 359 L HN 0.168 nan 8.230 nan 0.000 0.432 360 Y N -0.331 119.737 120.300 -0.386 0.000 2.114 360 Y HA -0.324 4.225 4.550 -0.002 0.000 0.282 360 Y C 2.515 178.168 175.900 -0.412 0.000 1.165 360 Y CA 2.060 59.676 58.100 -0.806 0.000 1.148 360 Y CB -0.468 37.658 38.460 -0.557 0.000 0.972 360 Y HN 0.201 nan 8.280 nan 0.000 0.504 361 M N -0.714 118.686 119.600 -0.334 0.000 2.108 361 M HA -0.252 4.227 4.480 -0.002 0.000 0.261 361 M C 2.394 178.507 176.300 -0.311 0.000 1.066 361 M CA 1.938 57.039 55.300 -0.332 0.000 1.107 361 M CB -0.597 31.901 32.600 -0.169 0.000 1.356 361 M HN 0.412 nan 8.290 nan 0.000 0.406 362 A N -0.431 122.191 122.820 -0.330 0.000 1.929 362 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 362 A C 2.116 179.454 177.584 -0.411 0.000 1.176 362 A CA 1.862 53.619 52.037 -0.466 0.000 0.628 362 A CB -0.960 17.538 19.000 -0.837 0.000 0.816 362 A HN 0.452 nan 8.150 nan 0.000 0.444 363 T N 0.152 114.524 114.554 -0.304 0.000 2.788 363 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 363 T C 2.032 176.746 174.700 0.023 0.000 1.044 363 T CA 1.766 63.833 62.100 -0.057 0.000 1.139 363 T CB -0.223 68.613 68.868 -0.053 0.000 0.867 363 T HN 0.616 nan 8.240 nan 0.000 0.454 364 Q N 0.039 119.737 119.800 -0.171 0.000 2.083 364 Q HA 0.079 4.418 4.340 -0.002 0.000 0.198 364 Q C 2.356 178.306 176.000 -0.084 0.000 0.969 364 Q CA 1.011 56.723 55.803 -0.152 0.000 0.838 364 Q CB -0.266 28.266 28.738 -0.344 0.000 0.900 364 Q HN 0.484 nan 8.270 nan 0.000 0.436 365 I N 0.782 121.303 120.570 -0.081 0.000 2.361 365 I HA -0.253 3.916 4.170 -0.002 0.000 0.251 365 I C 2.253 178.352 176.117 -0.030 0.000 1.133 365 I CA 1.291 62.581 61.300 -0.017 0.000 1.413 365 I CB -0.090 37.950 38.000 0.066 0.000 1.073 365 I HN 0.186 nan 8.210 nan 0.000 0.424 366 S N -1.620 114.080 115.700 -0.001 0.000 2.496 366 S HA -0.034 4.434 4.470 -0.002 0.000 0.224 366 S C 1.956 176.460 174.600 -0.160 0.000 0.996 366 S CA 0.714 58.831 58.200 -0.139 0.000 0.927 366 S CB 0.034 63.169 63.200 -0.108 0.000 0.774 366 S HN 0.321 nan 8.310 nan 0.000 0.524 367 S N 1.804 117.401 115.700 -0.170 0.000 2.371 367 S HA 0.160 4.629 4.470 -0.002 0.000 0.224 367 S C 2.151 176.465 174.600 -0.478 0.000 1.029 367 S CA 0.882 58.851 58.200 -0.385 0.000 0.978 367 S CB -0.698 62.380 63.200 -0.202 0.000 0.833 367 S HN 0.711 nan 8.310 nan 0.000 0.466 368 A N 1.739 124.297 122.820 -0.438 0.000 1.902 368 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 368 A C 2.154 179.475 177.584 -0.438 0.000 1.181 368 A CA 1.618 53.314 52.037 -0.568 0.000 0.623 368 A CB -0.525 18.320 19.000 -0.258 0.000 0.818 368 A HN 0.517 nan 8.150 nan 0.000 0.443 369 M N -0.821 118.472 119.600 -0.511 0.000 2.288 369 M HA -0.023 4.455 4.480 -0.002 0.000 0.266 369 M C 1.924 177.881 176.300 -0.572 0.000 1.072 369 M CA 1.283 56.088 55.300 -0.826 0.000 1.132 369 M CB -1.356 30.122 32.600 -1.870 0.000 1.386 369 M HN 0.663 nan 8.290 nan 0.000 0.432 370 E N -0.475 119.533 120.200 -0.320 0.000 2.077 370 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 370 E C 2.046 178.580 176.600 -0.110 0.000 0.989 370 E CA 1.195 57.537 56.400 -0.097 0.000 0.800 370 E CB -0.130 29.515 29.700 -0.091 0.000 0.746 370 E HN 0.489 nan 8.360 nan 0.000 0.452 371 Y N 0.623 120.732 120.300 -0.319 0.000 2.114 371 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 371 Y C 1.994 177.783 175.900 -0.185 0.000 1.143 371 Y CA 1.381 59.326 58.100 -0.258 0.000 1.135 371 Y CB -0.365 37.839 38.460 -0.428 0.000 0.980 371 Y HN 0.061 nan 8.280 nan 0.000 0.499 372 L N 1.160 122.304 121.223 -0.132 0.000 2.079 372 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 372 L C 2.532 179.319 176.870 -0.139 0.000 1.081 372 L CA 2.223 56.997 54.840 -0.110 0.000 0.752 372 L CB -1.174 40.896 42.059 0.017 0.000 0.896 372 L HN 0.496 nan 8.230 nan 0.000 0.433 373 E N -0.215 119.924 120.200 -0.102 0.000 2.031 373 E HA -0.295 4.054 4.350 -0.002 0.000 0.193 373 E C 2.283 178.829 176.600 -0.091 0.000 0.994 373 E CA 1.425 57.819 56.400 -0.009 0.000 0.800 373 E CB -0.133 29.641 29.700 0.122 0.000 0.752 373 E HN 0.414 nan 8.360 nan 0.000 0.447 374 K N 0.504 120.816 120.400 -0.146 0.000 2.103 374 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 374 K C 1.922 178.343 176.600 -0.297 0.000 1.048 374 K CA 1.538 57.715 56.287 -0.183 0.000 0.930 374 K CB 0.005 32.402 32.500 -0.171 0.000 0.716 374 K HN -0.122 nan 8.250 nan 0.000 0.444 375 K N 0.934 121.055 120.400 -0.466 0.000 2.487 375 K HA 0.023 4.342 4.320 -0.002 0.000 0.192 375 K C -0.222 175.982 176.600 -0.661 0.000 1.027 375 K CA 0.471 56.360 56.287 -0.663 0.000 1.054 375 K CB 0.116 32.035 32.500 -0.969 0.000 0.824 375 K HN 0.315 nan 8.250 nan 0.000 0.510 376 N N -0.494 118.003 118.700 -0.339 0.000 2.782 376 N HA -0.213 4.526 4.740 -0.002 0.000 0.251 376 N C -1.040 174.485 175.510 0.025 0.000 1.101 376 N CA 0.789 53.742 53.050 -0.161 0.000 0.764 376 N CB -1.524 36.867 38.487 -0.159 0.000 1.122 376 N HN 0.047 nan 8.380 nan 0.000 0.561 377 F N 1.060 120.974 119.950 -0.061 0.000 2.422 377 F HA 0.563 5.089 4.527 -0.002 0.000 0.333 377 F C 1.058 176.859 175.800 0.001 0.000 1.095 377 F CA -1.240 56.735 58.000 -0.041 0.000 1.038 377 F CB 0.806 39.768 39.000 -0.064 0.000 1.156 377 F HN -0.160 nan 8.300 nan 0.000 0.483 378 I N 3.777 124.468 120.570 0.202 0.000 2.355 378 I HA 0.163 4.332 4.170 -0.002 0.000 0.288 378 I C 1.264 177.438 176.117 0.095 0.000 0.999 378 I CA -0.371 61.022 61.300 0.156 0.000 1.163 378 I CB 1.317 39.404 38.000 0.145 0.000 1.316 378 I HN 0.613 nan 8.210 nan 0.000 0.454 379 H N 6.742 125.845 119.070 0.056 0.000 2.299 379 H HA -0.018 4.536 4.556 -0.003 0.000 0.302 379 H C 1.283 176.614 175.328 0.005 0.000 1.078 379 H CA 2.032 58.084 56.048 0.008 0.000 1.323 379 H CB 0.415 30.184 29.762 0.011 0.000 1.381 379 H HN 0.640 nan 8.280 nan 0.000 0.498 380 R N -1.137 119.530 120.500 0.278 0.000 3.746 380 R HA -0.165 4.174 4.340 -0.002 0.000 0.465 380 R C -0.392 176.053 176.300 0.241 0.000 0.725 380 R CA 1.349 57.557 56.100 0.181 0.000 1.545 380 R CB -1.260 28.991 30.300 -0.082 0.000 2.197 380 R HN 0.310 nan 8.270 nan 0.000 0.438 381 D N 0.284 120.933 120.400 0.416 0.000 2.997 381 D HA 0.150 4.789 4.640 -0.002 0.000 0.362 381 D C -1.243 175.144 176.300 0.145 0.000 1.298 381 D CA -0.401 53.777 54.000 0.296 0.000 0.756 381 D CB 0.370 41.323 40.800 0.255 0.000 1.216 381 D HN 0.005 nan 8.370 nan 0.000 0.496 382 L N 1.732 122.966 121.223 0.018 0.000 2.418 382 L HA 0.623 4.961 4.340 -0.002 0.000 0.274 382 L C -0.517 176.365 176.870 0.020 0.000 1.135 382 L CA 0.217 54.950 54.840 -0.178 0.000 0.870 382 L CB 0.381 42.390 42.059 -0.083 0.000 1.154 382 L HN 0.246 nan 8.230 nan 0.000 0.462 383 A N 3.938 126.721 122.820 -0.061 0.000 2.599 383 A HA 0.663 4.982 4.320 -0.002 0.000 0.294 383 A C 0.573 178.171 177.584 0.024 0.000 1.055 383 A CA -0.166 51.846 52.037 -0.041 0.000 0.683 383 A CB 0.357 19.021 19.000 -0.561 0.000 1.278 383 A HN 1.046 nan 8.150 nan 0.000 0.412 384 A N 1.302 124.204 122.820 0.137 0.000 1.903 384 A HA -0.247 4.071 4.320 -0.002 0.000 0.219 384 A C 1.982 179.648 177.584 0.137 0.000 1.191 384 A CA 2.459 54.577 52.037 0.136 0.000 0.638 384 A CB -0.732 18.385 19.000 0.195 0.000 0.823 384 A HN 1.291 nan 8.150 nan 0.000 0.451 385 R N -1.018 119.557 120.500 0.124 0.000 2.241 385 R HA -0.040 4.299 4.340 -0.002 0.000 0.224 385 R C 0.771 177.275 176.300 0.339 0.000 1.101 385 R CA 1.568 57.787 56.100 0.199 0.000 0.995 385 R CB -0.467 29.909 30.300 0.126 0.000 0.870 385 R HN 0.417 nan 8.270 nan 0.000 0.463 386 N N 0.020 118.821 118.700 0.169 0.000 2.280 386 N HA 0.091 4.829 4.740 -0.002 0.000 0.192 386 N C -0.548 174.924 175.510 -0.063 0.000 1.109 386 N CA 0.047 53.098 53.050 0.002 0.000 0.855 386 N CB 0.474 38.916 38.487 -0.074 0.000 0.974 386 N HN 0.165 nan 8.380 nan 0.000 0.482 387 C N 0.942 120.290 119.300 0.081 0.000 2.365 387 C HA 0.563 5.021 4.460 -0.002 0.000 0.349 387 C C -0.001 175.070 174.990 0.136 0.000 1.191 387 C CA -0.842 58.209 59.018 0.055 0.000 2.114 387 C CB 1.019 28.771 27.740 0.019 0.000 2.367 387 C HN 0.108 nan 8.230 nan 0.000 0.530 388 L N 2.185 123.450 121.223 0.071 0.000 2.362 388 L HA 0.716 5.054 4.340 -0.002 0.000 0.271 388 L C -0.345 176.497 176.870 -0.046 0.000 1.002 388 L CA -0.259 54.602 54.840 0.035 0.000 0.818 388 L CB 1.919 43.993 42.059 0.025 0.000 1.298 388 L HN 0.507 nan 8.230 nan 0.000 0.420 389 V N 2.390 122.245 119.914 -0.097 0.000 2.459 389 V HA 0.886 5.005 4.120 -0.002 0.000 0.295 389 V C 0.462 176.485 176.094 -0.119 0.000 1.029 389 V CA -0.352 61.844 62.300 -0.174 0.000 0.874 389 V CB 1.118 32.677 31.823 -0.440 0.000 0.985 389 V HN 0.890 nan 8.190 nan 0.000 0.438 390 G N 2.543 111.300 108.800 -0.071 0.000 3.135 390 G HA2 0.547 4.506 3.960 -0.002 0.000 0.159 390 G HA3 0.547 4.506 3.960 -0.002 0.000 0.159 390 G C -0.724 174.244 174.900 0.112 0.000 1.244 390 G CA -0.385 44.706 45.100 -0.015 0.000 0.965 390 G HN 0.541 nan 8.290 nan 0.000 0.599 391 E N 0.784 121.025 120.200 0.069 0.000 2.354 391 E HA 0.241 4.590 4.350 -0.002 0.000 0.269 391 E C 0.074 176.693 176.600 0.031 0.000 1.036 391 E CA -0.038 56.422 56.400 0.099 0.000 0.876 391 E CB 0.279 30.016 29.700 0.062 0.000 1.009 391 E HN 0.387 nan 8.360 nan 0.000 0.416 392 N N 3.361 122.027 118.700 -0.056 0.000 2.735 392 N HA -0.265 4.473 4.740 -0.002 0.000 0.248 392 N C -0.851 174.696 175.510 0.063 0.000 1.083 392 N CA 1.237 54.246 53.050 -0.068 0.000 0.703 392 N CB -1.933 36.596 38.487 0.070 0.000 1.005 392 N HN 0.792 nan 8.380 nan 0.000 0.550 393 H N -3.002 116.142 119.070 0.123 0.000 2.899 393 H HA -0.167 4.388 4.556 -0.002 0.000 0.282 393 H C 0.558 175.924 175.328 0.063 0.000 1.198 393 H CA 0.819 56.940 56.048 0.122 0.000 1.140 393 H CB -1.314 28.611 29.762 0.271 0.000 1.317 393 H HN 0.462 nan 8.280 nan 0.000 0.375 394 L N 1.450 122.723 121.223 0.084 0.000 2.477 394 L HA 0.251 4.590 4.340 -0.002 0.000 0.272 394 L C -0.001 176.817 176.870 -0.086 0.000 1.157 394 L CA 0.101 54.937 54.840 -0.007 0.000 0.889 394 L CB 0.395 42.463 42.059 0.014 0.000 1.158 394 L HN 0.091 nan 8.230 nan 0.000 0.473 395 V N 5.548 125.372 119.914 -0.150 0.000 2.444 395 V HA 0.399 4.518 4.120 -0.002 0.000 0.294 395 V C -0.390 175.641 176.094 -0.105 0.000 1.022 395 V CA -0.775 61.446 62.300 -0.132 0.000 0.850 395 V CB 2.089 33.815 31.823 -0.162 0.000 0.992 395 V HN 0.658 nan 8.190 nan 0.000 0.426 396 K N 2.757 123.115 120.400 -0.071 0.000 2.259 396 K HA 0.728 5.047 4.320 -0.002 0.000 0.249 396 K C -0.937 175.633 176.600 -0.050 0.000 0.942 396 K CA -0.490 55.765 56.287 -0.054 0.000 0.816 396 K CB 2.313 34.787 32.500 -0.044 0.000 1.155 396 K HN 0.428 nan 8.250 nan 0.000 0.428 397 V N 2.397 122.277 119.914 -0.056 0.000 2.509 397 V HA 0.769 4.888 4.120 -0.002 0.000 0.284 397 V C -0.013 176.040 176.094 -0.069 0.000 1.047 397 V CA -0.211 62.050 62.300 -0.065 0.000 0.952 397 V CB 1.107 32.887 31.823 -0.073 0.000 0.988 397 V HN 0.941 nan 8.190 nan 0.000 0.469 398 A N 3.343 126.083 122.820 -0.133 0.000 2.566 398 A HA 0.869 5.188 4.320 -0.002 0.000 0.291 398 A C -1.441 175.907 177.584 -0.393 0.000 1.278 398 A CA -0.409 51.449 52.037 -0.300 0.000 0.711 398 A CB 1.922 20.656 19.000 -0.444 0.000 1.332 398 A HN 0.648 nan 8.150 nan 0.000 0.478 399 D N -0.953 119.032 120.400 -0.692 0.000 2.333 399 D HA 0.388 5.026 4.640 -0.002 0.000 0.225 399 D C -1.160 174.866 176.300 -0.456 0.000 1.345 399 D CA -0.224 53.462 54.000 -0.523 0.000 0.971 399 D CB 0.197 40.746 40.800 -0.419 0.000 1.451 399 D HN 0.267 nan 8.370 nan 0.000 0.561 400 F N 1.265 121.226 119.950 0.018 0.000 2.727 400 F HA 0.305 4.831 4.527 -0.001 0.000 0.302 400 F C 1.922 177.739 175.800 0.028 0.000 1.097 400 F CA -0.165 57.852 58.000 0.029 0.000 1.330 400 F CB 0.664 39.738 39.000 0.123 0.000 1.084 400 F HN 0.556 nan 8.300 nan 0.000 0.578 401 G N 1.965 110.816 108.800 0.085 0.000 2.350 401 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.298 401 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.298 401 G C 0.569 175.462 174.900 -0.011 0.000 1.037 401 G CA 0.008 45.117 45.100 0.014 0.000 1.074 401 G HN 0.486 nan 8.290 nan 0.000 0.511 402 L N 0.502 121.712 121.223 -0.022 0.000 2.650 402 L HA 0.019 4.358 4.340 -0.002 0.000 0.235 402 L C 2.519 179.020 176.870 -0.615 0.000 1.149 402 L CA 1.083 55.855 54.840 -0.114 0.000 0.887 402 L CB -0.255 41.872 42.059 0.113 0.000 1.021 402 L HN 0.617 nan 8.230 nan 0.000 0.441 403 S N -0.863 114.405 115.700 -0.720 0.000 2.607 403 S HA -0.030 4.439 4.470 -0.002 0.000 0.224 403 S C 1.688 176.063 174.600 -0.374 0.000 0.969 403 S CA 0.119 57.803 58.200 -0.861 0.000 0.927 403 S CB -0.016 62.919 63.200 -0.442 0.000 0.772 403 S HN 0.485 nan 8.310 nan 0.000 0.533 404 R N -0.451 119.901 120.500 -0.247 0.000 2.316 404 R HA 0.409 4.748 4.340 -0.002 0.000 0.201 404 R C 1.825 178.064 176.300 -0.102 0.000 0.888 404 R CA 0.186 56.211 56.100 -0.126 0.000 1.041 404 R CB -0.326 29.931 30.300 -0.071 0.000 1.115 404 R HN 0.341 nan 8.270 nan 0.000 0.559 405 L N 2.098 123.250 121.223 -0.118 0.000 2.240 405 L HA 0.101 4.440 4.340 -0.002 0.000 0.211 405 L C 1.043 177.877 176.870 -0.061 0.000 1.106 405 L CA 0.889 55.674 54.840 -0.091 0.000 0.793 405 L CB -0.360 41.640 42.059 -0.099 0.000 0.927 405 L HN 0.195 nan 8.230 nan 0.000 0.446 406 M N 1.223 120.767 119.600 -0.094 0.000 3.082 406 M HA -0.181 4.298 4.480 -0.002 0.000 0.446 406 M C 0.922 177.274 176.300 0.087 0.000 1.685 406 M CA 1.321 56.651 55.300 0.051 0.000 1.307 406 M CB -2.066 30.535 32.600 0.002 0.000 1.820 406 M HN 0.486 nan 8.290 nan 0.000 0.490 407 T N 0.961 115.569 114.554 0.090 0.000 2.737 407 T HA 0.126 4.474 4.350 -0.002 0.000 0.269 407 T C 1.511 176.255 174.700 0.072 0.000 1.040 407 T CA 1.464 63.599 62.100 0.059 0.000 1.142 407 T CB -0.278 68.619 68.868 0.049 0.000 0.861 407 T HN 0.866 nan 8.240 nan 0.000 0.456 408 G N 0.656 109.520 108.800 0.108 0.000 3.482 408 G HA2 0.077 4.036 3.960 -0.002 0.000 0.120 408 G HA3 0.077 4.036 3.960 -0.002 0.000 0.120 408 G C 0.025 174.997 174.900 0.120 0.000 1.169 408 G CA 0.325 45.484 45.100 0.098 0.000 1.382 408 G HN 0.286 nan 8.290 nan 0.000 0.629 409 D N 1.235 121.707 120.400 0.120 0.000 2.323 409 D HA 0.058 4.697 4.640 -0.002 0.000 0.209 409 D C 2.273 178.663 176.300 0.150 0.000 0.973 409 D CA 1.383 55.457 54.000 0.123 0.000 0.874 409 D CB 0.217 41.085 40.800 0.113 0.000 0.930 409 D HN 0.308 nan 8.370 nan 0.000 0.521 410 T N 0.424 115.074 114.554 0.160 0.000 2.542 410 T HA -0.156 4.193 4.350 -0.002 0.000 0.257 410 T C 0.642 175.366 174.700 0.040 0.000 1.111 410 T CA 0.876 63.039 62.100 0.105 0.000 1.203 410 T CB -0.605 68.262 68.868 -0.002 0.000 0.866 410 T HN 0.103 nan 8.240 nan 0.000 0.399 411 Y N 2.914 123.289 120.300 0.125 0.000 2.613 411 Y HA 0.297 4.846 4.550 -0.002 0.000 0.354 411 Y C 0.641 176.611 175.900 0.117 0.000 1.063 411 Y CA -0.616 57.563 58.100 0.133 0.000 1.384 411 Y CB -0.491 38.027 38.460 0.096 0.000 1.199 411 Y HN 0.098 nan 8.280 nan 0.000 0.517 412 T N 2.138 116.834 114.554 0.237 0.000 2.856 412 T HA 0.573 4.921 4.350 -0.002 0.000 0.292 412 T C 0.398 175.185 174.700 0.146 0.000 0.980 412 T CA -0.874 61.326 62.100 0.167 0.000 1.091 412 T CB 1.192 70.145 68.868 0.141 0.000 0.936 412 T HN 0.692 nan 8.240 nan 0.000 0.503 413 A N 2.623 125.489 122.820 0.076 0.000 2.450 413 A HA 0.329 4.648 4.320 -0.002 0.000 0.255 413 A C 0.181 177.765 177.584 0.000 0.000 1.096 413 A CA -0.279 51.759 52.037 0.003 0.000 0.778 413 A CB -0.107 18.882 19.000 -0.019 0.000 1.031 413 A HN 1.005 nan 8.150 nan 0.000 0.494 414 H N 2.076 120.988 119.070 -0.263 0.000 2.974 414 H HA 0.439 4.995 4.556 -0.001 0.000 0.285 414 H C -0.092 175.050 175.328 -0.310 0.000 1.227 414 H CA 0.311 56.200 56.048 -0.265 0.000 1.569 414 H CB 0.429 30.046 29.762 -0.240 0.000 1.648 414 H HN 1.709 nan 8.280 nan 0.000 0.521 415 A N 2.819 125.352 122.820 -0.479 0.000 2.183 415 A HA -0.114 4.204 4.320 -0.002 0.000 0.278 415 A C 1.662 179.091 177.584 -0.259 0.000 1.404 415 A CA 1.371 53.179 52.037 -0.382 0.000 0.737 415 A CB -2.125 16.586 19.000 -0.482 0.000 1.172 415 A HN 1.992 nan 8.150 nan 0.000 0.338 416 G N -1.211 107.476 108.800 -0.188 0.000 2.200 416 G HA2 0.185 4.144 3.960 -0.002 0.000 0.267 416 G HA3 0.185 4.144 3.960 -0.002 0.000 0.267 416 G C 0.690 175.494 174.900 -0.160 0.000 0.993 416 G CA 1.491 46.508 45.100 -0.138 0.000 0.701 416 G HN 2.745 nan 8.290 nan 0.000 0.524 417 A N -0.029 122.631 122.820 -0.267 0.000 2.332 417 A HA 0.683 5.001 4.320 -0.002 0.000 0.300 417 A C 0.143 177.468 177.584 -0.431 0.000 1.153 417 A CA -0.671 51.145 52.037 -0.369 0.000 0.764 417 A CB 1.002 19.655 19.000 -0.578 0.000 1.174 417 A HN 0.100 nan 8.150 nan 0.000 0.467 418 K N 2.581 122.896 120.400 -0.141 0.000 2.378 418 K HA 0.269 4.588 4.320 -0.002 0.000 0.288 418 K C -1.131 175.661 176.600 0.321 0.000 1.057 418 K CA 0.736 57.054 56.287 0.051 0.000 0.971 418 K CB 0.067 32.625 32.500 0.096 0.000 0.975 418 K HN 0.649 nan 8.250 nan 0.000 0.475 419 F N 4.734 124.839 119.950 0.259 0.000 2.458 419 F HA 0.233 4.760 4.527 -0.000 0.000 0.336 419 F C -1.617 174.289 175.800 0.176 0.000 1.114 419 F CA -2.583 55.564 58.000 0.244 0.000 0.987 419 F CB 2.263 41.366 39.000 0.172 0.000 1.130 419 F HN 0.242 nan 8.300 nan 0.000 0.458 420 P HA 0.163 nan 4.420 nan 0.000 0.266 420 P C 0.658 178.101 177.300 0.238 0.000 1.586 420 P CA 0.233 63.325 63.100 -0.014 0.000 1.088 420 P CB 0.186 31.666 31.700 -0.367 0.000 1.584 421 I N 2.296 122.995 120.570 0.216 0.000 2.226 421 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 421 I C 1.997 178.174 176.117 0.101 0.000 1.100 421 I CA 1.532 62.916 61.300 0.139 0.000 1.374 421 I CB -0.358 37.696 38.000 0.090 0.000 1.057 421 I HN 0.242 nan 8.210 nan 0.000 0.413 422 K N -0.287 120.204 120.400 0.152 0.000 2.486 422 K HA -0.091 4.227 4.320 -0.002 0.000 0.194 422 K C 1.578 178.166 176.600 -0.020 0.000 1.033 422 K CA 0.739 57.025 56.287 -0.001 0.000 1.004 422 K CB 0.076 32.512 32.500 -0.107 0.000 0.798 422 K HN 0.469 nan 8.250 nan 0.000 0.495 423 W N 1.272 122.660 121.300 0.147 0.000 3.013 423 W HA 0.084 4.742 4.660 -0.003 0.000 0.280 423 W C 0.203 176.850 176.519 0.213 0.000 1.249 423 W CA -0.032 57.447 57.345 0.223 0.000 1.577 423 W CB 0.333 29.877 29.460 0.141 0.000 1.057 423 W HN -0.185 nan 8.180 nan 0.000 0.613 424 T N 1.789 116.474 114.554 0.218 0.000 2.832 424 T HA 0.430 4.779 4.350 -0.002 0.000 0.296 424 T C 0.414 174.828 174.700 -0.476 0.000 0.968 424 T CA -0.252 61.811 62.100 -0.060 0.000 1.107 424 T CB 1.784 70.587 68.868 -0.107 0.000 0.916 424 T HN -0.029 nan 8.240 nan 0.000 0.517 425 A N 5.253 127.665 122.820 -0.680 0.000 2.386 425 A HA 0.453 4.772 4.320 -0.002 0.000 0.248 425 A C -1.101 175.912 177.584 -0.951 0.000 1.082 425 A CA -1.431 49.869 52.037 -1.228 0.000 0.789 425 A CB -0.107 18.484 19.000 -0.682 0.000 1.025 425 A HN 0.512 nan 8.150 nan 0.000 0.490 426 P HA -0.260 nan 4.420 nan 0.000 0.215 426 P C 1.333 178.421 177.300 -0.355 0.000 1.163 426 P CA 1.930 64.599 63.100 -0.719 0.000 0.894 426 P CB 0.016 30.822 31.700 -1.491 0.000 0.791 427 E N -0.341 119.581 120.200 -0.463 0.000 2.204 427 E HA -0.114 4.235 4.350 -0.002 0.000 0.195 427 E C 1.536 177.981 176.600 -0.259 0.000 0.990 427 E CA 1.479 57.743 56.400 -0.226 0.000 0.821 427 E CB -1.111 28.415 29.700 -0.290 0.000 0.750 427 E HN 0.214 nan 8.360 nan 0.000 0.477 428 S N 0.917 116.310 115.700 -0.512 0.000 2.406 428 S HA 0.109 4.578 4.470 -0.002 0.000 0.224 428 S C 2.151 176.415 174.600 -0.559 0.000 1.030 428 S CA 0.431 58.145 58.200 -0.810 0.000 0.958 428 S CB -0.133 62.286 63.200 -1.301 0.000 0.811 428 S HN 0.156 nan 8.310 nan 0.000 0.489 429 L N 1.206 122.185 121.223 -0.406 0.000 2.044 429 L HA -0.001 4.337 4.340 -0.002 0.000 0.205 429 L C 2.765 179.425 176.870 -0.350 0.000 1.075 429 L CA 1.300 55.951 54.840 -0.315 0.000 0.747 429 L CB -0.580 41.362 42.059 -0.195 0.000 0.903 429 L HN 0.325 nan 8.230 nan 0.000 0.435 430 A N -1.331 121.284 122.820 -0.342 0.000 1.930 430 A HA -0.096 4.223 4.320 -0.002 0.000 0.215 430 A C 1.468 178.710 177.584 -0.570 0.000 1.176 430 A CA 1.187 52.913 52.037 -0.518 0.000 0.632 430 A CB -0.295 18.444 19.000 -0.436 0.000 0.819 430 A HN 0.470 nan 8.150 nan 0.000 0.445 431 Y N -2.300 117.912 120.300 -0.146 0.000 2.563 431 Y HA 0.253 4.805 4.550 0.002 0.000 0.250 431 Y C 0.632 176.506 175.900 -0.044 0.000 1.126 431 Y CA -0.396 57.659 58.100 -0.076 0.000 1.231 431 Y CB 0.138 38.553 38.460 -0.075 0.000 1.288 431 Y HN 0.350 nan 8.280 nan 0.000 0.537 432 N N 1.384 120.100 118.700 0.027 0.000 2.721 432 N HA -0.240 4.499 4.740 -0.002 0.000 0.249 432 N C -0.514 175.049 175.510 0.087 0.000 1.072 432 N CA 0.698 53.810 53.050 0.103 0.000 0.710 432 N CB -0.596 38.069 38.487 0.297 0.000 0.993 432 N HN 0.230 nan 8.380 nan 0.000 0.547 433 K N 0.959 121.271 120.400 -0.146 0.000 2.264 433 K HA 0.420 4.738 4.320 -0.002 0.000 0.277 433 K C -1.265 175.129 176.600 -0.344 0.000 1.067 433 K CA -0.227 55.990 56.287 -0.116 0.000 0.900 433 K CB -0.043 32.399 32.500 -0.096 0.000 1.124 433 K HN 0.091 nan 8.250 nan 0.000 0.469 434 F N 2.715 122.647 119.950 -0.030 0.000 2.469 434 F HA 0.547 5.073 4.527 -0.001 0.000 0.332 434 F C 0.571 176.376 175.800 0.009 0.000 1.103 434 F CA -0.085 57.901 58.000 -0.024 0.000 0.979 434 F CB 2.026 41.010 39.000 -0.027 0.000 1.137 434 F HN 0.756 nan 8.300 nan 0.000 0.463 435 S N 2.608 118.413 115.700 0.175 0.000 2.757 435 S HA 0.453 4.921 4.470 -0.002 0.000 0.285 435 S C 0.135 174.835 174.600 0.166 0.000 1.196 435 S CA -0.812 57.468 58.200 0.134 0.000 0.856 435 S CB 0.975 64.212 63.200 0.063 0.000 1.212 435 S HN 0.439 nan 8.310 nan 0.000 0.516 436 I N 1.251 121.912 120.570 0.152 0.000 2.614 436 I HA -0.017 4.152 4.170 -0.002 0.000 0.258 436 I C 1.693 177.913 176.117 0.171 0.000 1.189 436 I CA 1.167 62.592 61.300 0.209 0.000 1.462 436 I CB -0.722 37.390 38.000 0.186 0.000 1.092 436 I HN 0.611 nan 8.210 nan 0.000 0.442 437 K N 0.232 120.683 120.400 0.084 0.000 2.296 437 K HA -0.005 4.314 4.320 -0.002 0.000 0.200 437 K C 2.088 178.751 176.600 0.105 0.000 1.048 437 K CA 1.102 57.414 56.287 0.041 0.000 0.966 437 K CB -0.130 32.373 32.500 0.005 0.000 0.754 437 K HN 0.391 nan 8.250 nan 0.000 0.466 438 S N 1.214 116.979 115.700 0.108 0.000 2.387 438 S HA -0.100 4.369 4.470 -0.002 0.000 0.226 438 S C 1.490 176.256 174.600 0.278 0.000 1.026 438 S CA 0.882 59.151 58.200 0.115 0.000 0.972 438 S CB -0.084 63.103 63.200 -0.022 0.000 0.814 438 S HN 0.106 nan 8.310 nan 0.000 0.477 439 D N 1.589 122.182 120.400 0.322 0.000 2.178 439 D HA -0.030 4.609 4.640 -0.002 0.000 0.201 439 D C 2.098 178.728 176.300 0.550 0.000 0.980 439 D CA 1.024 55.288 54.000 0.441 0.000 0.842 439 D CB -0.326 40.760 40.800 0.477 0.000 0.948 439 D HN 0.362 nan 8.370 nan 0.000 0.472 440 V N 0.854 120.942 119.914 0.291 0.000 2.358 440 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 440 V C 2.203 178.434 176.094 0.227 0.000 1.047 440 V CA 1.032 63.314 62.300 -0.029 0.000 1.035 440 V CB -0.443 31.151 31.823 -0.383 0.000 0.658 440 V HN 0.363 nan 8.190 nan 0.000 0.452 441 W N 1.451 122.839 121.300 0.146 0.000 2.333 441 W HA -0.282 4.374 4.660 -0.007 0.000 0.316 441 W C 2.495 179.235 176.519 0.369 0.000 1.215 441 W CA 2.649 60.152 57.345 0.263 0.000 1.278 441 W CB -0.530 29.030 29.460 0.167 0.000 1.154 441 W HN 0.294 nan 8.180 nan 0.000 0.486 442 A N 0.003 123.218 122.820 0.660 0.000 1.933 442 A HA -0.238 4.080 4.320 -0.002 0.000 0.218 442 A C 1.916 179.793 177.584 0.489 0.000 1.175 442 A CA 1.618 54.018 52.037 0.605 0.000 0.628 442 A CB -1.569 17.744 19.000 0.521 0.000 0.814 442 A HN 0.403 nan 8.150 nan 0.000 0.444 443 F N 1.221 121.363 119.950 0.321 0.000 2.126 443 F HA -0.058 4.468 4.527 -0.001 0.000 0.299 443 F C 2.274 178.144 175.800 0.117 0.000 1.096 443 F CA 1.544 59.690 58.000 0.243 0.000 1.255 443 F CB -0.636 38.592 39.000 0.378 0.000 0.997 443 F HN 0.209 nan 8.300 nan 0.000 0.479 444 G N -0.025 108.836 108.800 0.101 0.000 2.442 444 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 444 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 444 G C 1.667 176.550 174.900 -0.028 0.000 1.141 444 G CA 1.324 46.231 45.100 -0.322 0.000 0.763 444 G HN 0.363 nan 8.290 nan 0.000 0.554 445 V N 0.706 120.828 119.914 0.346 0.000 2.358 445 V HA -0.093 4.026 4.120 -0.002 0.000 0.246 445 V C 2.629 178.850 176.094 0.213 0.000 1.047 445 V CA 1.395 63.867 62.300 0.287 0.000 1.035 445 V CB -0.573 31.230 31.823 -0.035 0.000 0.658 445 V HN 0.330 nan 8.190 nan 0.000 0.452 446 L N -0.130 121.196 121.223 0.172 0.000 2.079 446 L HA -0.163 4.175 4.340 -0.002 0.000 0.210 446 L C 2.183 178.988 176.870 -0.107 0.000 1.081 446 L CA 1.808 56.694 54.840 0.076 0.000 0.752 446 L CB -0.702 41.336 42.059 -0.036 0.000 0.896 446 L HN 0.212 nan 8.230 nan 0.000 0.433 447 L N -2.347 118.699 121.223 -0.296 0.000 2.131 447 L HA -0.254 4.084 4.340 -0.002 0.000 0.210 447 L C 2.327 179.159 176.870 -0.063 0.000 1.092 447 L CA 1.563 56.232 54.840 -0.286 0.000 0.759 447 L CB -0.483 41.376 42.059 -0.335 0.000 0.903 447 L HN 0.517 nan 8.230 nan 0.000 0.435 448 W N 1.130 122.369 121.300 -0.102 0.000 2.407 448 W HA -0.144 4.515 4.660 -0.003 0.000 0.305 448 W C 2.455 178.958 176.519 -0.027 0.000 1.196 448 W CA 1.248 58.586 57.345 -0.013 0.000 1.311 448 W CB 0.080 29.604 29.460 0.106 0.000 1.135 448 W HN 0.058 nan 8.180 nan 0.000 0.514 449 E N 0.181 120.556 120.200 0.291 0.000 2.118 449 E HA -0.266 4.082 4.350 -0.002 0.000 0.195 449 E C 2.063 178.642 176.600 -0.035 0.000 0.992 449 E CA 1.801 58.312 56.400 0.186 0.000 0.804 449 E CB -0.523 29.354 29.700 0.295 0.000 0.741 449 E HN 0.393 nan 8.360 nan 0.000 0.458 450 I N 1.212 121.727 120.570 -0.092 0.000 2.202 450 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 450 I C 2.565 178.470 176.117 -0.355 0.000 1.091 450 I CA 0.939 62.117 61.300 -0.204 0.000 1.368 450 I CB -0.312 37.567 38.000 -0.202 0.000 1.058 450 I HN 0.061 nan 8.210 nan 0.000 0.410 451 A N 0.331 122.955 122.820 -0.326 0.000 2.070 451 A HA -0.167 4.151 4.320 -0.002 0.000 0.220 451 A C 2.076 179.418 177.584 -0.403 0.000 1.159 451 A CA 2.024 53.845 52.037 -0.361 0.000 0.656 451 A CB -0.911 17.914 19.000 -0.291 0.000 0.800 451 A HN 0.539 nan 8.150 nan 0.000 0.453 452 T N -6.271 108.002 114.554 -0.468 0.000 3.176 452 T HA 0.268 4.616 4.350 -0.002 0.000 0.263 452 T C 0.268 174.933 174.700 -0.059 0.000 1.021 452 T CA -0.095 61.777 62.100 -0.379 0.000 0.905 452 T CB -0.863 67.530 68.868 -0.792 0.000 1.057 452 T HN 0.451 nan 8.240 nan 0.000 0.558 453 Y N 1.397 121.599 120.300 -0.164 0.000 3.305 453 Y HA -0.177 4.373 4.550 -0.001 0.000 0.214 453 Y C 1.469 177.340 175.900 -0.049 0.000 1.185 453 Y CA 1.020 59.063 58.100 -0.095 0.000 1.326 453 Y CB -2.003 36.398 38.460 -0.098 0.000 1.367 453 Y HN 0.760 nan 8.280 nan 0.000 0.588 454 G N -1.314 107.526 108.800 0.067 0.000 2.135 454 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.183 454 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.183 454 G C 0.195 175.193 174.900 0.163 0.000 1.004 454 G CA -0.164 45.014 45.100 0.130 0.000 0.677 454 G HN 0.346 nan 8.290 nan 0.000 0.512 455 M N 0.719 120.393 119.600 0.124 0.000 2.232 455 M HA 0.312 4.791 4.480 -0.002 0.000 0.321 455 M C 1.138 177.681 176.300 0.406 0.000 1.101 455 M CA 0.389 55.820 55.300 0.219 0.000 1.181 455 M CB 0.686 33.377 32.600 0.151 0.000 1.432 455 M HN 0.154 nan 8.290 nan 0.000 0.457 456 S N 2.007 117.911 115.700 0.341 0.000 2.528 456 S HA 0.298 4.767 4.470 -0.002 0.000 0.277 456 S C -2.172 172.530 174.600 0.170 0.000 1.297 456 S CA -1.370 56.998 58.200 0.280 0.000 1.052 456 S CB 0.460 63.786 63.200 0.210 0.000 0.917 456 S HN 0.285 nan 8.310 nan 0.000 0.492 457 P HA 0.032 nan 4.420 nan 0.000 0.269 457 P C -0.819 176.226 177.300 -0.425 0.000 1.211 457 P CA 0.140 62.831 63.100 -0.682 0.000 0.781 457 P CB -0.031 31.190 31.700 -0.798 0.000 0.877 458 Y N -1.571 118.349 120.300 -0.635 0.000 2.980 458 Y HA -0.178 4.370 4.550 -0.003 0.000 0.199 458 Y C -1.707 174.111 175.900 -0.136 0.000 1.319 458 Y CA -0.505 57.407 58.100 -0.314 0.000 0.877 458 Y CB -2.397 35.927 38.460 -0.226 0.000 1.259 458 Y HN 0.375 nan 8.280 nan 0.000 0.437 459 P HA 0.155 nan 4.420 nan 0.000 0.261 459 P C 1.181 178.531 177.300 0.085 0.000 1.203 459 P CA 1.990 65.145 63.100 0.091 0.000 0.767 459 P CB 0.756 32.552 31.700 0.159 0.000 0.785 460 G N 3.792 112.636 108.800 0.072 0.000 2.527 460 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.218 460 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.218 460 G C 0.255 175.174 174.900 0.032 0.000 1.177 460 G CA -0.364 44.767 45.100 0.051 0.000 0.695 460 G HN 0.502 nan 8.290 nan 0.000 0.517 461 I N 4.112 124.701 120.570 0.030 0.000 2.752 461 I HA 0.157 4.325 4.170 -0.002 0.000 0.286 461 I C 0.823 176.933 176.117 -0.012 0.000 1.180 461 I CA 0.238 61.532 61.300 -0.010 0.000 1.404 461 I CB 0.335 38.325 38.000 -0.018 0.000 1.389 461 I HN 0.458 nan 8.210 nan 0.000 0.549 462 D N 6.664 127.049 120.400 -0.024 0.000 2.362 462 D HA 0.009 4.648 4.640 -0.002 0.000 0.242 462 D C 1.111 177.394 176.300 -0.028 0.000 1.132 462 D CA -0.399 53.594 54.000 -0.012 0.000 0.907 462 D CB 1.254 42.050 40.800 -0.007 0.000 1.195 462 D HN 0.416 nan 8.370 nan 0.000 0.429 463 L N 1.596 122.815 121.223 -0.007 0.000 2.051 463 L HA -0.301 4.038 4.340 -0.002 0.000 0.214 463 L C 2.603 179.460 176.870 -0.021 0.000 1.076 463 L CA 2.221 57.056 54.840 -0.009 0.000 0.758 463 L CB -0.648 41.429 42.059 0.030 0.000 0.890 463 L HN 0.592 nan 8.230 nan 0.000 0.433 464 S N -1.674 114.019 115.700 -0.011 0.000 2.555 464 S HA -0.091 4.377 4.470 -0.002 0.000 0.230 464 S C 1.681 176.272 174.600 -0.015 0.000 0.978 464 S CA 0.360 58.556 58.200 -0.007 0.000 0.934 464 S CB -0.035 63.164 63.200 -0.002 0.000 0.766 464 S HN 0.456 nan 8.310 nan 0.000 0.533 465 Q N 0.497 120.272 119.800 -0.041 0.000 2.391 465 Q HA 0.202 4.540 4.340 -0.002 0.000 0.211 465 Q C 2.239 178.190 176.000 -0.082 0.000 0.908 465 Q CA 0.515 56.283 55.803 -0.057 0.000 0.920 465 Q CB -0.302 28.386 28.738 -0.084 0.000 1.056 465 Q HN 0.502 nan 8.270 nan 0.000 0.523 466 V N 0.945 120.782 119.914 -0.128 0.000 2.250 466 V HA -0.323 3.795 4.120 -0.002 0.000 0.250 466 V C 2.080 178.095 176.094 -0.131 0.000 1.060 466 V CA 2.231 64.385 62.300 -0.245 0.000 1.030 466 V CB -0.803 30.794 31.823 -0.376 0.000 0.643 466 V HN 0.317 nan 8.190 nan 0.000 0.445 467 Y N 1.052 121.277 120.300 -0.125 0.000 2.181 467 Y HA -0.250 4.299 4.550 -0.002 0.000 0.288 467 Y C 2.515 178.428 175.900 0.022 0.000 1.146 467 Y CA 2.149 60.226 58.100 -0.039 0.000 1.164 467 Y CB -0.067 38.369 38.460 -0.040 0.000 0.982 467 Y HN 0.293 nan 8.280 nan 0.000 0.515 468 E N 0.108 120.392 120.200 0.141 0.000 2.153 468 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 468 E C 2.067 178.643 176.600 -0.041 0.000 0.988 468 E CA 1.450 57.885 56.400 0.058 0.000 0.811 468 E CB -0.277 29.448 29.700 0.041 0.000 0.746 468 E HN 0.523 nan 8.360 nan 0.000 0.466 469 L N -0.382 120.805 121.223 -0.060 0.000 2.068 469 L HA -0.042 4.297 4.340 -0.002 0.000 0.204 469 L C 2.230 179.126 176.870 0.044 0.000 1.076 469 L CA 0.618 55.431 54.840 -0.046 0.000 0.753 469 L CB -0.467 41.508 42.059 -0.139 0.000 0.910 469 L HN 0.127 nan 8.230 nan 0.000 0.439 470 L N 0.040 121.277 121.223 0.024 0.000 2.079 470 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 470 L C 2.538 179.409 176.870 0.001 0.000 1.081 470 L CA 1.368 56.279 54.840 0.118 0.000 0.752 470 L CB -0.511 41.622 42.059 0.123 0.000 0.896 470 L HN 0.348 nan 8.230 nan 0.000 0.433 471 E N 0.180 120.216 120.200 -0.273 0.000 2.209 471 E HA -0.184 4.164 4.350 -0.002 0.000 0.196 471 E C 1.102 177.398 176.600 -0.507 0.000 0.993 471 E CA 0.853 56.814 56.400 -0.733 0.000 0.819 471 E CB 0.311 29.744 29.700 -0.446 0.000 0.745 471 E HN 0.265 nan 8.360 nan 0.000 0.477 472 K N 0.397 120.661 120.400 -0.226 0.000 2.437 472 K HA 0.058 4.377 4.320 -0.002 0.000 0.205 472 K C -0.455 176.112 176.600 -0.055 0.000 1.026 472 K CA 0.184 56.391 56.287 -0.133 0.000 1.153 472 K CB 0.642 33.103 32.500 -0.065 0.000 0.863 472 K HN 0.112 nan 8.250 nan 0.000 0.502 473 D N -0.331 120.038 120.400 -0.051 0.000 3.059 473 D HA -0.231 4.407 4.640 -0.002 0.000 0.208 473 D C -0.407 175.943 176.300 0.083 0.000 1.079 473 D CA 0.571 54.581 54.000 0.017 0.000 0.986 473 D CB -1.605 39.191 40.800 -0.007 0.000 1.090 473 D HN 0.352 nan 8.370 nan 0.000 0.428 474 Y N 1.995 122.299 120.300 0.006 0.000 2.402 474 Y HA 0.307 4.856 4.550 -0.002 0.000 0.333 474 Y C 0.501 176.439 175.900 0.063 0.000 1.076 474 Y CA 0.340 58.459 58.100 0.031 0.000 1.299 474 Y CB 0.431 38.898 38.460 0.012 0.000 1.197 474 Y HN -0.172 nan 8.280 nan 0.000 0.517 475 R N 5.770 125.896 120.500 -0.622 0.000 2.807 475 R HA 0.372 4.711 4.340 -0.002 0.000 0.276 475 R C -0.639 175.230 176.300 -0.719 0.000 0.979 475 R CA -1.244 54.573 56.100 -0.472 0.000 0.928 475 R CB 1.671 31.905 30.300 -0.109 0.000 1.191 475 R HN 0.867 nan 8.270 nan 0.000 0.471 476 M N 1.555 120.773 119.600 -0.636 0.000 2.251 476 M HA -0.032 4.447 4.480 -0.002 0.000 0.343 476 M C 0.640 176.983 176.300 0.071 0.000 1.245 476 M CA 0.725 55.739 55.300 -0.478 0.000 1.061 476 M CB 0.225 32.226 32.600 -0.999 0.000 1.723 476 M HN 0.339 nan 8.290 nan 0.000 0.449 477 E N 2.101 122.362 120.200 0.102 0.000 2.280 477 E HA 0.238 4.587 4.350 -0.002 0.000 0.261 477 E C -0.436 176.164 176.600 0.000 0.000 1.088 477 E CA -0.480 55.984 56.400 0.107 0.000 0.915 477 E CB 0.814 30.521 29.700 0.011 0.000 1.141 477 E HN 0.432 nan 8.360 nan 0.000 0.433 478 R N 2.345 122.454 120.500 -0.652 0.000 2.404 478 R HA 0.137 4.476 4.340 -0.002 0.000 0.315 478 R C -2.003 174.110 176.300 -0.312 0.000 1.032 478 R CA -1.268 54.294 56.100 -0.897 0.000 0.992 478 R CB -0.030 29.549 30.300 -1.201 0.000 0.959 478 R HN 0.345 nan 8.270 nan 0.000 0.428 479 P HA -0.075 nan 4.420 nan 0.000 0.267 479 P C -0.856 176.346 177.300 -0.164 0.000 1.200 479 P CA -0.050 62.921 63.100 -0.215 0.000 0.772 479 P CB 0.477 31.949 31.700 -0.380 0.000 0.855 480 E N 1.319 121.448 120.200 -0.118 0.000 2.765 480 E HA 0.017 4.365 4.350 -0.002 0.000 0.256 480 E C 1.196 177.754 176.600 -0.070 0.000 0.935 480 E CA 1.121 57.473 56.400 -0.080 0.000 0.954 480 E CB -0.421 29.245 29.700 -0.057 0.000 0.908 480 E HN 0.782 nan 8.360 nan 0.000 0.500 481 G N 3.255 112.022 108.800 -0.055 0.000 2.175 481 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.265 481 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.265 481 G C 0.319 175.195 174.900 -0.040 0.000 0.979 481 G CA 0.271 45.350 45.100 -0.034 0.000 0.663 481 G HN 0.707 nan 8.290 nan 0.000 0.533 482 C N 2.057 121.314 119.300 -0.072 0.000 2.499 482 C HA 0.650 5.108 4.460 -0.002 0.000 0.386 482 C C -0.888 174.080 174.990 -0.037 0.000 1.293 482 C CA -1.962 57.017 59.018 -0.065 0.000 1.884 482 C CB 0.088 27.769 27.740 -0.099 0.000 2.509 482 C HN 0.393 nan 8.230 nan 0.000 0.566 483 P HA 0.090 nan 4.420 nan 0.000 0.269 483 P C 0.640 177.951 177.300 0.017 0.000 1.217 483 P CA 0.273 63.371 63.100 -0.002 0.000 0.783 483 P CB 0.497 32.197 31.700 0.001 0.000 0.898 484 E N 1.217 121.424 120.200 0.013 0.000 2.112 484 E HA -0.113 4.236 4.350 -0.002 0.000 0.190 484 E C 1.485 178.100 176.600 0.024 0.000 0.979 484 E CA 1.177 57.602 56.400 0.042 0.000 0.814 484 E CB -0.065 29.646 29.700 0.020 0.000 0.762 484 E HN 0.471 nan 8.360 nan 0.000 0.460 485 K N 0.594 120.978 120.400 -0.027 0.000 2.097 485 K HA -0.069 4.249 4.320 -0.002 0.000 0.206 485 K C 2.250 178.772 176.600 -0.129 0.000 1.049 485 K CA 0.937 57.174 56.287 -0.083 0.000 0.933 485 K CB -0.082 32.356 32.500 -0.103 0.000 0.717 485 K HN -0.044 nan 8.250 nan 0.000 0.442 486 V N 0.659 120.520 119.914 -0.088 0.000 2.270 486 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 486 V C 2.103 178.184 176.094 -0.023 0.000 1.043 486 V CA 1.663 63.921 62.300 -0.070 0.000 1.014 486 V CB -0.575 31.271 31.823 0.038 0.000 0.645 486 V HN 0.243 nan 8.190 nan 0.000 0.447 487 Y N 0.795 121.033 120.300 -0.103 0.000 2.274 487 Y HA -0.182 4.368 4.550 0.001 0.000 0.290 487 Y C 2.615 178.427 175.900 -0.146 0.000 1.145 487 Y CA 1.711 59.742 58.100 -0.115 0.000 1.203 487 Y CB -0.162 38.261 38.460 -0.063 0.000 0.984 487 Y HN 0.246 nan 8.280 nan 0.000 0.533 488 E N -0.152 119.951 120.200 -0.162 0.000 2.058 488 E HA -0.201 4.147 4.350 -0.002 0.000 0.194 488 E C 2.140 178.574 176.600 -0.277 0.000 0.997 488 E CA 1.152 57.418 56.400 -0.222 0.000 0.801 488 E CB -0.405 29.221 29.700 -0.123 0.000 0.746 488 E HN 0.405 nan 8.360 nan 0.000 0.450 489 L N 0.688 121.768 121.223 -0.239 0.000 2.083 489 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 489 L C 2.422 179.116 176.870 -0.294 0.000 1.083 489 L CA 1.427 56.142 54.840 -0.210 0.000 0.752 489 L CB -0.701 41.259 42.059 -0.165 0.000 0.899 489 L HN 0.194 nan 8.230 nan 0.000 0.433 490 M N -1.844 117.488 119.600 -0.448 0.000 2.229 490 M HA -0.177 4.302 4.480 -0.002 0.000 0.264 490 M C 2.109 177.706 176.300 -1.171 0.000 1.063 490 M CA 1.271 56.044 55.300 -0.878 0.000 1.114 490 M CB -0.069 32.025 32.600 -0.843 0.000 1.387 490 M HN 0.110 nan 8.290 nan 0.000 0.420 491 R N -0.371 119.664 120.500 -0.776 0.000 2.119 491 R HA 0.095 4.434 4.340 -0.002 0.000 0.222 491 R C 2.097 178.216 176.300 -0.300 0.000 1.088 491 R CA 1.298 57.096 56.100 -0.503 0.000 0.984 491 R CB -0.834 29.181 30.300 -0.475 0.000 0.884 491 R HN 0.415 nan 8.270 nan 0.000 0.447 492 A N 0.317 122.965 122.820 -0.286 0.000 1.930 492 A HA -0.153 4.165 4.320 -0.002 0.000 0.217 492 A C 2.478 179.956 177.584 -0.176 0.000 1.175 492 A CA 1.435 53.365 52.037 -0.178 0.000 0.627 492 A CB -0.804 18.102 19.000 -0.156 0.000 0.815 492 A HN 0.378 nan 8.150 nan 0.000 0.443 493 C N -2.422 116.702 119.300 -0.294 0.000 2.419 493 C HA -0.103 4.356 4.460 -0.002 0.000 0.281 493 C C 1.505 176.364 174.990 -0.219 0.000 1.336 493 C CA -0.005 58.847 59.018 -0.277 0.000 1.770 493 C CB -1.424 26.087 27.740 -0.382 0.000 1.929 493 C HN 0.806 nan 8.230 nan 0.000 0.509 494 W N 0.848 121.886 121.300 -0.436 0.000 3.194 494 W HA 0.306 4.964 4.660 -0.004 0.000 0.408 494 W C 0.509 176.916 176.519 -0.187 0.000 1.072 494 W CA -0.623 56.247 57.345 -0.792 0.000 1.953 494 W CB -1.081 27.824 29.460 -0.925 0.000 1.091 494 W HN 0.384 nan 8.180 nan 0.000 0.699 495 Q N 0.196 120.106 119.800 0.183 0.000 2.337 495 Q HA -0.111 4.228 4.340 -0.002 0.000 0.270 495 Q C 1.459 177.696 176.000 0.396 0.000 1.002 495 Q CA 0.191 56.139 55.803 0.242 0.000 0.888 495 Q CB 1.063 29.877 28.738 0.127 0.000 1.222 495 Q HN 0.364 nan 8.270 nan 0.000 0.400 496 W N 4.589 126.013 121.300 0.207 0.000 2.363 496 W HA -0.141 4.514 4.660 -0.008 0.000 0.296 496 W C 0.204 176.780 176.519 0.095 0.000 1.212 496 W CA 0.863 58.305 57.345 0.160 0.000 1.260 496 W CB 0.323 29.826 29.460 0.072 0.000 1.131 496 W HN 0.649 nan 8.180 nan 0.000 0.530 497 N N 1.709 120.529 118.700 0.199 0.000 2.401 497 N HA 0.008 4.747 4.740 -0.002 0.000 0.255 497 N C -1.526 173.996 175.510 0.020 0.000 1.110 497 N CA -1.121 51.971 53.050 0.070 0.000 0.949 497 N CB 1.415 39.971 38.487 0.116 0.000 1.110 497 N HN -0.200 nan 8.380 nan 0.000 0.490 498 P HA -0.213 nan 4.420 nan 0.000 0.217 498 P C 1.022 178.316 177.300 -0.011 0.000 1.148 498 P CA 1.380 64.460 63.100 -0.032 0.000 0.834 498 P CB 0.068 31.720 31.700 -0.080 0.000 0.783 499 S N -2.124 113.570 115.700 -0.011 0.000 2.562 499 S HA -0.002 4.466 4.470 -0.002 0.000 0.221 499 S C 1.288 175.886 174.600 -0.003 0.000 0.975 499 S CA 0.317 58.511 58.200 -0.010 0.000 0.918 499 S CB -0.676 62.517 63.200 -0.010 0.000 0.772 499 S HN -0.001 nan 8.310 nan 0.000 0.531 500 D N 1.599 122.008 120.400 0.015 0.000 2.348 500 D HA 0.133 4.772 4.640 -0.002 0.000 0.211 500 D C 0.516 176.815 176.300 -0.003 0.000 0.998 500 D CA 0.297 54.307 54.000 0.016 0.000 0.873 500 D CB 0.035 40.863 40.800 0.046 0.000 0.925 500 D HN 0.464 nan 8.370 nan 0.000 0.524 501 R N 1.772 122.268 120.500 -0.007 0.000 2.390 501 R HA 0.248 4.587 4.340 -0.002 0.000 0.291 501 R C -2.129 174.120 176.300 -0.085 0.000 1.070 501 R CA -1.416 54.660 56.100 -0.039 0.000 1.014 501 R CB 0.583 30.874 30.300 -0.014 0.000 1.007 501 R HN 0.029 nan 8.270 nan 0.000 0.466 502 P HA -0.063 nan 4.420 nan 0.000 0.271 502 P C -0.522 176.655 177.300 -0.205 0.000 1.238 502 P CA -0.146 62.872 63.100 -0.136 0.000 0.794 502 P CB 0.559 32.175 31.700 -0.140 0.000 0.959 503 S N -0.986 114.611 115.700 -0.171 0.000 2.687 503 S HA 0.340 4.808 4.470 -0.002 0.000 0.283 503 S C 0.970 175.433 174.600 -0.227 0.000 1.170 503 S CA -0.487 57.593 58.200 -0.200 0.000 1.008 503 S CB 0.205 63.366 63.200 -0.065 0.000 1.026 503 S HN 0.204 nan 8.310 nan 0.000 0.541 504 F N 0.759 120.652 119.950 -0.096 0.000 2.269 504 F HA 0.044 4.572 4.527 0.003 0.000 0.301 504 F C 2.733 178.499 175.800 -0.056 0.000 1.082 504 F CA 1.141 59.053 58.000 -0.147 0.000 1.360 504 F CB -1.053 37.839 39.000 -0.180 0.000 1.041 504 F HN 0.783 nan 8.300 nan 0.000 0.512 505 A N 0.707 123.609 122.820 0.136 0.000 1.883 505 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 505 A C 2.180 179.827 177.584 0.105 0.000 1.186 505 A CA 1.999 54.105 52.037 0.115 0.000 0.624 505 A CB -0.839 18.203 19.000 0.070 0.000 0.822 505 A HN 0.553 nan 8.150 nan 0.000 0.444 506 E N -0.314 119.912 120.200 0.043 0.000 2.152 506 E HA -0.063 4.286 4.350 -0.002 0.000 0.192 506 E C 1.890 178.506 176.600 0.027 0.000 0.983 506 E CA 0.952 57.364 56.400 0.019 0.000 0.818 506 E CB -0.432 29.256 29.700 -0.019 0.000 0.758 506 E HN 0.637 nan 8.360 nan 0.000 0.467 507 I N 1.440 122.027 120.570 0.028 0.000 2.142 507 I HA -0.274 3.894 4.170 -0.002 0.000 0.240 507 I C 2.799 179.067 176.117 0.252 0.000 1.078 507 I CA 1.832 63.184 61.300 0.087 0.000 1.343 507 I CB -0.421 37.543 38.000 -0.060 0.000 1.046 507 I HN 0.207 nan 8.210 nan 0.000 0.405 508 H N 0.704 119.855 119.070 0.135 0.000 2.387 508 H HA -0.241 4.313 4.556 -0.003 0.000 0.299 508 H C 2.162 177.595 175.328 0.175 0.000 1.090 508 H CA 2.015 58.162 56.048 0.165 0.000 1.332 508 H CB -0.008 29.810 29.762 0.095 0.000 1.386 508 H HN 0.208 nan 8.280 nan 0.000 0.516 509 Q N 0.464 120.291 119.800 0.045 0.000 2.084 509 Q HA -0.039 4.300 4.340 -0.002 0.000 0.202 509 Q C 2.368 178.346 176.000 -0.037 0.000 0.978 509 Q CA 1.853 57.644 55.803 -0.020 0.000 0.844 509 Q CB -0.675 28.091 28.738 0.048 0.000 0.898 509 Q HN 0.564 nan 8.270 nan 0.000 0.426 510 A N -0.839 121.969 122.820 -0.021 0.000 1.930 510 A HA -0.100 4.218 4.320 -0.002 0.000 0.217 510 A C 1.826 179.334 177.584 -0.127 0.000 1.175 510 A CA 1.302 53.283 52.037 -0.093 0.000 0.627 510 A CB -0.764 18.146 19.000 -0.149 0.000 0.815 510 A HN 0.466 nan 8.150 nan 0.000 0.443 511 F N -0.288 119.647 119.950 -0.026 0.000 2.293 511 F HA 0.019 4.545 4.527 -0.003 0.000 0.297 511 F C 2.274 178.081 175.800 0.013 0.000 1.089 511 F CA 1.283 59.292 58.000 0.015 0.000 1.377 511 F CB -0.147 38.887 39.000 0.057 0.000 1.051 511 F HN 0.373 nan 8.300 nan 0.000 0.511 512 E N -0.357 119.860 120.200 0.029 0.000 2.058 512 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 512 E C 2.033 178.686 176.600 0.088 0.000 0.997 512 E CA 1.863 58.257 56.400 -0.011 0.000 0.801 512 E CB -0.107 29.434 29.700 -0.266 0.000 0.746 512 E HN 0.236 nan 8.360 nan 0.000 0.450 513 T N 1.114 115.683 114.554 0.025 0.000 2.701 513 T HA -0.173 4.176 4.350 -0.002 0.000 0.263 513 T C 1.873 176.587 174.700 0.022 0.000 1.040 513 T CA 1.918 64.024 62.100 0.009 0.000 1.147 513 T CB -0.206 68.648 68.868 -0.023 0.000 0.865 513 T HN 0.407 nan 8.240 nan 0.000 0.426 514 M N -0.147 119.469 119.600 0.026 0.000 2.476 514 M HA 0.188 4.667 4.480 -0.002 0.000 0.262 514 M C 1.137 177.520 176.300 0.137 0.000 1.079 514 M CA 1.066 56.383 55.300 0.028 0.000 1.104 514 M CB -0.598 31.968 32.600 -0.056 0.000 1.409 514 M HN 0.082 nan 8.290 nan 0.000 0.467 515 F N 3.366 123.353 119.950 0.063 0.000 2.665 515 F HA 0.331 4.856 4.527 -0.003 0.000 0.360 515 F C -0.448 175.378 175.800 0.044 0.000 1.168 515 F CA -0.021 58.034 58.000 0.090 0.000 1.366 515 F CB -0.639 38.456 39.000 0.158 0.000 1.592 515 F HN 0.293 nan 8.300 nan 0.000 0.610 516 Q N 1.196 120.903 119.800 -0.155 0.000 2.418 516 Q HA 0.360 4.698 4.340 -0.002 0.000 0.282 516 Q C -0.656 175.264 176.000 -0.133 0.000 1.044 516 Q CA -1.081 54.588 55.803 -0.223 0.000 0.813 516 Q CB 2.844 31.501 28.738 -0.135 0.000 1.428 516 Q HN 0.463 nan 8.270 nan 0.000 0.402 517 E N 0.000 120.119 120.200 -0.135 0.000 2.725 517 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 517 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 517 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 517 E HN 0.000 nan 8.360 nan 0.000 0.440