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 1usv_1_E DATA FIRST_RESID 272 DATA SEQUENCE KTKPLWTRNP SDITQEEYNA FYKSISNDWE DPLYVKHFSV EGQLEFRAIL DATA SEQUENCE FIPKRAPFDL XXXXXKKNNI KLYVRRVFIT DEAEDLIPEW LSFVKGVVDS DATA SEQUENCE EDLPLNLSRE MLQQNKIMKV IRKNIVKKLI EAFNEIAEDS EQFEKFYSAF DATA SEQUENCE SKNIKLGVHE DTQNRAALAK LLRYNSTKSV DELTSLTDYV TRMPEHQKNI DATA SEQUENCE YYITGESLKA VEKSPFLDAL KAKNFEVLFL TDPIDEYAFT QLKEFEGKTL DATA SEQUENCE VDITKD 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 272 K HA 0.000 nan 4.320 nan 0.000 0.191 272 K C 0.000 176.576 176.600 -0.040 0.000 0.988 272 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 272 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 273 T N 0.896 115.419 114.554 -0.052 0.000 2.922 273 T HA 0.391 4.741 4.350 -0.000 0.000 0.281 273 T C -0.932 173.699 174.700 -0.115 0.000 1.005 273 T CA -0.767 61.288 62.100 -0.075 0.000 0.982 273 T CB 1.160 69.984 68.868 -0.072 0.000 1.158 273 T HN 0.338 nan 8.240 nan 0.000 0.566 274 K N 2.583 122.893 120.400 -0.150 0.000 2.394 274 K HA 0.352 4.672 4.320 -0.000 0.000 0.260 274 K C -2.460 173.947 176.600 -0.322 0.000 0.967 274 K CA -2.158 54.001 56.287 -0.212 0.000 0.855 274 K CB 0.879 33.274 32.500 -0.175 0.000 1.101 274 K HN 0.338 nan 8.250 nan 0.000 0.433 275 P HA -0.070 nan 4.420 nan 0.000 0.263 275 P C 0.830 177.619 177.300 -0.851 0.000 1.195 275 P CA -0.320 62.275 63.100 -0.842 0.000 0.762 275 P CB 0.809 31.652 31.700 -1.428 0.000 0.799 276 L N 4.843 125.670 121.223 -0.660 0.000 2.040 276 L HA -0.193 4.147 4.340 -0.000 0.000 0.228 276 L C 2.190 178.764 176.870 -0.493 0.000 1.092 276 L CA 2.312 56.815 54.840 -0.561 0.000 0.805 276 L CB -1.705 39.922 42.059 -0.720 0.000 0.905 276 L HN 0.687 nan 8.230 nan 0.000 0.443 277 W N -1.059 119.946 121.300 -0.492 0.000 2.560 277 W HA -0.067 4.593 4.660 -0.000 0.000 0.252 277 W C 1.915 178.340 176.519 -0.157 0.000 1.242 277 W CA 1.121 58.203 57.345 -0.439 0.000 1.242 277 W CB -1.778 27.464 29.460 -0.362 0.000 1.136 277 W HN 0.346 nan 8.180 nan 0.000 0.625 278 T N -2.310 112.045 114.554 -0.331 0.000 3.037 278 T HA 0.240 4.590 4.350 -0.000 0.000 0.251 278 T C 1.218 175.869 174.700 -0.081 0.000 1.079 278 T CA -0.362 61.635 62.100 -0.172 0.000 1.067 278 T CB -0.112 68.569 68.868 -0.312 0.000 0.948 278 T HN 0.031 nan 8.240 nan 0.000 0.496 279 R N 1.941 122.386 120.500 -0.092 0.000 2.747 279 R HA 0.339 4.679 4.340 -0.000 0.000 0.278 279 R C -0.381 175.946 176.300 0.044 0.000 1.153 279 R CA -0.298 55.770 56.100 -0.052 0.000 1.206 279 R CB -0.000 30.238 30.300 -0.102 0.000 1.161 279 R HN 0.421 nan 8.270 nan 0.000 0.589 280 N N 1.867 120.567 118.700 -0.001 0.000 2.438 280 N HA 0.123 4.862 4.740 -0.000 0.000 0.282 280 N C -1.708 173.810 175.510 0.014 0.000 1.037 280 N CA -1.356 51.678 53.050 -0.028 0.000 0.942 280 N CB 1.410 39.872 38.487 -0.042 0.000 1.136 280 N HN 0.310 nan 8.380 nan 0.000 0.481 281 P HA -0.212 nan 4.420 nan 0.000 0.217 281 P C 0.638 178.003 177.300 0.109 0.000 1.148 281 P CA 1.409 64.605 63.100 0.160 0.000 0.834 281 P CB 0.185 31.906 31.700 0.035 0.000 0.783 282 S N -0.177 115.539 115.700 0.028 0.000 2.442 282 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 282 S C 1.218 175.829 174.600 0.018 0.000 1.007 282 S CA 1.255 59.467 58.200 0.019 0.000 0.965 282 S CB -0.609 62.588 63.200 -0.006 0.000 0.773 282 S HN 0.250 nan 8.310 nan 0.000 0.504 283 D N 0.487 120.892 120.400 0.008 0.000 2.369 283 D HA 0.326 4.966 4.640 -0.000 0.000 0.211 283 D C 0.117 176.398 176.300 -0.032 0.000 1.077 283 D CA 0.120 54.111 54.000 -0.014 0.000 0.842 283 D CB 0.338 41.119 40.800 -0.032 0.000 0.947 283 D HN 0.381 nan 8.370 nan 0.000 0.509 284 I N 0.649 121.210 120.570 -0.015 0.000 2.562 284 I HA 0.196 4.366 4.170 -0.000 0.000 0.301 284 I C 0.521 176.650 176.117 0.019 0.000 1.003 284 I CA -0.759 60.480 61.300 -0.101 0.000 1.127 284 I CB 2.070 39.843 38.000 -0.377 0.000 1.304 284 I HN -0.229 nan 8.210 nan 0.000 0.446 285 T N 0.502 115.053 114.554 -0.005 0.000 2.928 285 T HA 0.245 4.595 4.350 -0.000 0.000 0.284 285 T C 0.685 175.514 174.700 0.215 0.000 1.008 285 T CA -0.778 61.378 62.100 0.093 0.000 1.057 285 T CB 1.923 70.821 68.868 0.051 0.000 1.018 285 T HN 0.446 nan 8.240 nan 0.000 0.493 286 Q N 0.675 120.616 119.800 0.235 0.000 2.096 286 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 286 Q C 2.020 178.161 176.000 0.235 0.000 0.982 286 Q CA 1.764 57.728 55.803 0.269 0.000 0.850 286 Q CB -0.492 28.328 28.738 0.137 0.000 0.901 286 Q HN 0.881 nan 8.270 nan 0.000 0.422 287 E N 0.998 121.287 120.200 0.149 0.000 2.204 287 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 287 E C 1.592 178.263 176.600 0.120 0.000 0.990 287 E CA 1.066 57.539 56.400 0.122 0.000 0.821 287 E CB 0.023 29.773 29.700 0.083 0.000 0.750 287 E HN 0.399 nan 8.360 nan 0.000 0.477 288 E N -1.621 118.633 120.200 0.089 0.000 2.158 288 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 288 E C 1.461 178.102 176.600 0.069 0.000 0.982 288 E CA 0.454 56.865 56.400 0.019 0.000 0.823 288 E CB -0.066 29.570 29.700 -0.107 0.000 0.766 288 E HN 0.424 nan 8.360 nan 0.000 0.468 289 Y N 0.726 121.105 120.300 0.132 0.000 2.314 289 Y HA -0.145 4.405 4.550 -0.000 0.000 0.293 289 Y C 2.132 178.223 175.900 0.318 0.000 1.129 289 Y CA 0.658 58.902 58.100 0.239 0.000 1.201 289 Y CB 0.158 38.739 38.460 0.202 0.000 0.999 289 Y HN 0.077 nan 8.280 nan 0.000 0.541 290 N N 0.248 119.165 118.700 0.361 0.000 2.083 290 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 290 N C 2.049 177.679 175.510 0.201 0.000 1.047 290 N CA 1.377 54.578 53.050 0.251 0.000 0.845 290 N CB -1.028 37.569 38.487 0.183 0.000 1.025 290 N HN 0.266 nan 8.380 nan 0.000 0.428 291 A N 0.190 123.111 122.820 0.167 0.000 2.148 291 A HA -0.173 4.147 4.320 -0.000 0.000 0.222 291 A C 1.929 179.591 177.584 0.130 0.000 1.161 291 A CA 1.077 53.184 52.037 0.116 0.000 0.662 291 A CB -0.869 18.192 19.000 0.101 0.000 0.799 291 A HN 0.376 nan 8.150 nan 0.000 0.466 292 F N -1.676 118.300 119.950 0.044 0.000 2.317 292 F HA 0.051 4.578 4.527 -0.000 0.000 0.293 292 F C 1.931 177.701 175.800 -0.051 0.000 1.085 292 F CA 1.084 59.109 58.000 0.042 0.000 1.390 292 F CB -0.317 38.768 39.000 0.142 0.000 1.077 292 F HN 0.322 nan 8.300 nan 0.000 0.517 293 Y N 1.702 121.798 120.300 -0.340 0.000 2.200 293 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 293 Y C 1.968 177.588 175.900 -0.467 0.000 1.137 293 Y CA 1.850 59.478 58.100 -0.788 0.000 1.163 293 Y CB -0.729 37.094 38.460 -1.062 0.000 0.988 293 Y HN -0.041 nan 8.280 nan 0.000 0.518 294 K N 0.140 120.274 120.400 -0.442 0.000 2.574 294 K HA -0.060 4.260 4.320 -0.000 0.000 0.193 294 K C 1.488 177.880 176.600 -0.345 0.000 1.035 294 K CA 0.989 57.016 56.287 -0.434 0.000 0.982 294 K CB -0.213 32.187 32.500 -0.167 0.000 0.795 294 K HN 0.440 nan 8.250 nan 0.000 0.491 295 S N -0.152 115.321 115.700 -0.378 0.000 2.578 295 S HA 0.121 4.591 4.470 -0.000 0.000 0.231 295 S C 0.934 175.311 174.600 -0.371 0.000 0.994 295 S CA -0.652 57.361 58.200 -0.312 0.000 0.956 295 S CB -0.216 62.840 63.200 -0.240 0.000 0.870 295 S HN 0.376 nan 8.310 nan 0.000 0.494 296 I N -1.650 118.649 120.570 -0.452 0.000 3.817 296 I HA 0.525 4.695 4.170 -0.000 0.000 0.322 296 I C 0.500 176.439 176.117 -0.296 0.000 1.512 296 I CA 0.013 61.105 61.300 -0.347 0.000 1.066 296 I CB 0.724 38.499 38.000 -0.374 0.000 1.336 296 I HN 0.243 nan 8.210 nan 0.000 0.539 297 S N -1.273 114.200 115.700 -0.379 0.000 2.456 297 S HA 0.210 4.680 4.470 -0.000 0.000 0.282 297 S C 0.639 175.054 174.600 -0.309 0.000 1.057 297 S CA 0.474 58.458 58.200 -0.360 0.000 1.321 297 S CB -0.006 62.843 63.200 -0.585 0.000 1.117 297 S HN 0.355 nan 8.310 nan 0.000 0.584 298 N N 1.616 120.130 118.700 -0.310 0.000 2.936 298 N HA -0.131 4.609 4.740 -0.000 0.000 0.236 298 N C -0.565 174.857 175.510 -0.147 0.000 0.930 298 N CA 1.376 54.320 53.050 -0.176 0.000 0.966 298 N CB -1.615 36.819 38.487 -0.088 0.000 1.090 298 N HN 0.725 nan 8.380 nan 0.000 0.592 299 D N -0.611 119.585 120.400 -0.340 0.000 2.378 299 D HA 0.093 4.733 4.640 -0.000 0.000 0.238 299 D C 1.197 177.392 176.300 -0.175 0.000 1.180 299 D CA 0.270 54.052 54.000 -0.363 0.000 0.895 299 D CB 0.264 40.745 40.800 -0.532 0.000 1.192 299 D HN 0.396 nan 8.370 nan 0.000 0.438 300 W N 0.957 122.236 121.300 -0.035 0.000 2.907 300 W HA 0.328 4.988 4.660 -0.000 0.000 0.271 300 W C 0.337 176.884 176.519 0.045 0.000 1.253 300 W CA -0.482 56.863 57.345 -0.000 0.000 1.501 300 W CB -0.309 29.164 29.460 0.022 0.000 1.047 300 W HN 0.125 nan 8.180 nan 0.000 0.610 301 E N 2.276 122.227 120.200 -0.415 0.000 2.283 301 E HA 0.056 4.406 4.350 -0.000 0.000 0.271 301 E C -0.242 176.383 176.600 0.041 0.000 1.031 301 E CA -0.700 55.627 56.400 -0.121 0.000 0.868 301 E CB 0.948 30.522 29.700 -0.210 0.000 1.094 301 E HN -0.031 nan 8.360 nan 0.000 0.401 302 D N 3.232 123.689 120.400 0.095 0.000 2.382 302 D HA 0.073 4.713 4.640 -0.000 0.000 0.240 302 D C -1.954 174.397 176.300 0.085 0.000 1.146 302 D CA -1.037 53.044 54.000 0.134 0.000 0.897 302 D CB 0.151 41.017 40.800 0.110 0.000 1.197 302 D HN 0.183 nan 8.370 nan 0.000 0.432 303 P HA -0.075 nan 4.420 nan 0.000 0.271 303 P C 0.856 178.133 177.300 -0.038 0.000 1.238 303 P CA -0.433 62.484 63.100 -0.305 0.000 0.794 303 P CB 0.918 32.246 31.700 -0.621 0.000 0.959 304 L N 1.001 122.240 121.223 0.026 0.000 2.072 304 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 304 L C 0.576 177.565 176.870 0.199 0.000 1.079 304 L CA 1.685 56.608 54.840 0.139 0.000 0.752 304 L CB -0.606 41.583 42.059 0.217 0.000 0.906 304 L HN 0.440 nan 8.230 nan 0.000 0.436 305 Y N -1.584 118.725 120.300 0.015 0.000 2.519 305 Y HA 0.481 5.031 4.550 -0.000 0.000 0.336 305 Y C -1.405 174.472 175.900 -0.039 0.000 1.089 305 Y CA -1.335 56.757 58.100 -0.013 0.000 1.025 305 Y CB 1.489 39.936 38.460 -0.021 0.000 1.318 305 Y HN -0.229 nan 8.280 nan 0.000 0.452 306 V N 5.957 125.481 119.914 -0.650 0.000 2.448 306 V HA 0.659 4.779 4.120 -0.000 0.000 0.295 306 V C -1.525 174.146 176.094 -0.706 0.000 1.025 306 V CA -0.633 61.326 62.300 -0.569 0.000 0.859 306 V CB 1.465 32.961 31.823 -0.544 0.000 0.988 306 V HN 0.737 nan 8.190 nan 0.000 0.431 307 K N 5.624 125.783 120.400 -0.402 0.000 2.423 307 K HA 0.402 4.722 4.320 -0.000 0.000 0.234 307 K C -0.541 176.048 176.600 -0.020 0.000 1.051 307 K CA -0.249 55.949 56.287 -0.148 0.000 1.021 307 K CB -0.043 32.477 32.500 0.032 0.000 1.474 307 K HN 0.959 nan 8.250 nan 0.000 0.474 308 H N 4.671 123.646 119.070 -0.158 0.000 2.517 308 H HA 0.451 5.006 4.556 -0.000 0.000 0.317 308 H C -1.125 174.254 175.328 0.084 0.000 1.080 308 H CA -0.906 55.104 56.048 -0.064 0.000 1.301 308 H CB 0.457 30.234 29.762 0.025 0.000 1.425 308 H HN 0.481 nan 8.280 nan 0.000 0.471 309 F N 1.922 121.915 119.950 0.071 0.000 2.654 309 F HA 0.429 4.956 4.527 -0.000 0.000 0.308 309 F C -1.729 173.999 175.800 -0.120 0.000 1.108 309 F CA -1.040 56.889 58.000 -0.117 0.000 0.957 309 F CB 1.674 40.614 39.000 -0.100 0.000 1.309 309 F HN 0.350 nan 8.300 nan 0.000 0.446 310 S N 2.095 117.744 115.700 -0.084 0.000 2.561 310 S HA 0.754 5.224 4.470 -0.000 0.000 0.303 310 S C -1.634 172.859 174.600 -0.178 0.000 1.110 310 S CA -0.501 57.571 58.200 -0.214 0.000 1.034 310 S CB 1.363 64.469 63.200 -0.158 0.000 1.010 310 S HN 0.694 nan 8.310 nan 0.000 0.482 311 V N 5.677 125.355 119.914 -0.392 0.000 2.370 311 V HA 0.448 4.568 4.120 -0.000 0.000 0.279 311 V C -0.037 175.928 176.094 -0.214 0.000 1.029 311 V CA -0.543 61.583 62.300 -0.290 0.000 0.870 311 V CB 1.160 32.750 31.823 -0.387 0.000 0.984 311 V HN 0.904 nan 8.190 nan 0.000 0.451 312 E N 2.710 122.842 120.200 -0.114 0.000 2.254 312 E HA 0.850 5.200 4.350 -0.000 0.000 0.258 312 E C 0.636 177.212 176.600 -0.040 0.000 1.033 312 E CA 0.061 56.420 56.400 -0.068 0.000 0.893 312 E CB 1.686 31.354 29.700 -0.054 0.000 1.204 312 E HN 0.939 nan 8.360 nan 0.000 0.425 313 G N 0.670 109.458 108.800 -0.020 0.000 2.443 313 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.209 313 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.209 313 G C 0.362 175.266 174.900 0.007 0.000 1.176 313 G CA -0.006 45.089 45.100 -0.007 0.000 1.074 313 G HN 0.506 nan 8.290 nan 0.000 0.577 314 Q N 0.025 119.832 119.800 0.013 0.000 2.515 314 Q HA 0.161 4.501 4.340 -0.000 0.000 0.215 314 Q C 0.613 176.636 176.000 0.038 0.000 0.983 314 Q CA 1.642 57.459 55.803 0.022 0.000 0.905 314 Q CB 0.160 28.911 28.738 0.021 0.000 0.961 314 Q HN 1.236 nan 8.270 nan 0.000 0.503 315 L N 0.094 121.345 121.223 0.047 0.000 2.666 315 L HA 0.355 4.695 4.340 -0.000 0.000 0.259 315 L C -1.570 175.352 176.870 0.086 0.000 0.919 315 L CA -0.118 54.772 54.840 0.084 0.000 0.927 315 L CB 2.378 44.508 42.059 0.119 0.000 1.423 315 L HN 0.015 nan 8.230 nan 0.000 0.426 316 E N 3.376 123.639 120.200 0.106 0.000 2.277 316 E HA 0.850 5.200 4.350 -0.000 0.000 0.266 316 E C -1.724 175.001 176.600 0.209 0.000 0.901 316 E CA -0.605 55.835 56.400 0.066 0.000 0.782 316 E CB 2.680 32.397 29.700 0.028 0.000 1.228 316 E HN 0.406 nan 8.360 nan 0.000 0.424 317 F N -0.832 119.124 119.950 0.010 0.000 2.822 317 F HA 0.495 5.022 4.527 -0.000 0.000 0.323 317 F C -1.898 173.870 175.800 -0.053 0.000 1.133 317 F CA -1.063 56.929 58.000 -0.013 0.000 0.941 317 F CB 0.580 39.563 39.000 -0.029 0.000 1.263 317 F HN 0.274 nan 8.300 nan 0.000 0.451 318 R N 1.676 122.263 120.500 0.144 0.000 2.828 318 R HA 1.002 5.342 4.340 -0.000 0.000 0.264 318 R C -1.356 174.943 176.300 -0.001 0.000 1.022 318 R CA -0.665 55.419 56.100 -0.027 0.000 1.021 318 R CB 2.111 32.495 30.300 0.139 0.000 1.163 318 R HN 1.291 nan 8.270 nan 0.000 0.494 319 A N 1.595 124.262 122.820 -0.254 0.000 2.555 319 A HA 0.468 4.788 4.320 -0.000 0.000 0.297 319 A C -1.680 175.726 177.584 -0.297 0.000 1.060 319 A CA -0.544 51.289 52.037 -0.340 0.000 0.710 319 A CB 1.087 19.818 19.000 -0.449 0.000 1.282 319 A HN 0.681 nan 8.150 nan 0.000 0.399 320 I N 3.509 123.924 120.570 -0.259 0.000 2.411 320 I HA 0.602 4.772 4.170 -0.000 0.000 0.284 320 I C -1.537 174.333 176.117 -0.411 0.000 1.012 320 I CA -0.911 60.199 61.300 -0.317 0.000 1.119 320 I CB 0.637 38.423 38.000 -0.356 0.000 1.261 320 I HN 0.609 nan 8.210 nan 0.000 0.448 321 L N 7.406 128.369 121.223 -0.434 0.000 2.346 321 L HA 0.577 4.917 4.340 -0.000 0.000 0.274 321 L C -1.199 175.341 176.870 -0.551 0.000 1.007 321 L CA -0.685 53.938 54.840 -0.363 0.000 0.818 321 L CB 1.858 43.850 42.059 -0.112 0.000 1.284 321 L HN 0.453 nan 8.230 nan 0.000 0.424 322 F N 2.225 122.158 119.950 -0.027 0.000 2.522 322 F HA 0.594 5.121 4.527 -0.000 0.000 0.324 322 F C 0.061 175.808 175.800 -0.088 0.000 1.077 322 F CA -0.623 57.308 58.000 -0.115 0.000 0.944 322 F CB 1.862 40.713 39.000 -0.249 0.000 1.175 322 F HN 0.162 nan 8.300 nan 0.000 0.468 323 I N 3.832 124.488 120.570 0.143 0.000 2.382 323 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 323 I C -2.589 173.614 176.117 0.143 0.000 1.002 323 I CA -2.208 59.209 61.300 0.196 0.000 1.135 323 I CB 1.940 40.122 38.000 0.304 0.000 1.288 323 I HN 0.252 nan 8.210 nan 0.000 0.448 324 P HA 0.138 nan 4.420 nan 0.000 0.276 324 P C -0.094 177.406 177.300 0.333 0.000 1.230 324 P CA -0.595 62.628 63.100 0.205 0.000 0.776 324 P CB 0.563 32.455 31.700 0.319 0.000 0.888 325 K N 2.254 122.770 120.400 0.194 0.000 2.525 325 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 325 K C 0.412 177.079 176.600 0.112 0.000 1.029 325 K CA 0.522 56.924 56.287 0.192 0.000 1.029 325 K CB 0.281 32.849 32.500 0.113 0.000 0.814 325 K HN 0.312 nan 8.250 nan 0.000 0.503 326 R N 0.387 120.938 120.500 0.085 0.000 2.744 326 R HA 0.451 4.791 4.340 -0.000 0.000 0.279 326 R C -1.156 175.085 176.300 -0.097 0.000 0.977 326 R CA -0.765 55.303 56.100 -0.054 0.000 0.906 326 R CB 2.106 32.375 30.300 -0.052 0.000 1.197 326 R HN 0.167 nan 8.270 nan 0.000 0.463 327 A N 3.866 126.491 122.820 -0.326 0.000 2.425 327 A HA 0.362 4.682 4.320 -0.000 0.000 0.249 327 A C -1.805 175.738 177.584 -0.068 0.000 1.084 327 A CA -0.998 50.828 52.037 -0.352 0.000 0.781 327 A CB -0.268 18.451 19.000 -0.467 0.000 1.019 327 A HN 0.471 nan 8.150 nan 0.000 0.490 328 P HA 0.033 nan 4.420 nan 0.000 0.272 328 P C 0.223 177.573 177.300 0.084 0.000 1.248 328 P CA 0.126 63.197 63.100 -0.048 0.000 0.799 328 P CB 0.297 32.019 31.700 0.037 0.000 0.997 329 F N -0.684 119.298 119.950 0.053 0.000 2.661 329 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 329 F C 1.013 176.831 175.800 0.030 0.000 1.137 329 F CA -0.193 57.834 58.000 0.044 0.000 1.454 329 F CB -0.059 38.978 39.000 0.062 0.000 1.103 329 F HN 0.340 nan 8.300 nan 0.000 0.577 330 D N -0.357 120.159 120.400 0.194 0.000 2.269 330 D HA 0.464 5.104 4.640 -0.000 0.000 0.244 330 D C -0.718 175.636 176.300 0.090 0.000 0.992 330 D CA -0.737 53.337 54.000 0.123 0.000 0.894 330 D CB 2.052 42.916 40.800 0.106 0.000 1.248 330 D HN -0.180 nan 8.370 nan 0.000 0.468 338 K N 0.778 121.191 120.400 0.023 0.000 2.614 338 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 338 K C -1.390 175.219 176.600 0.015 0.000 1.338 338 K CA 0.058 56.356 56.287 0.019 0.000 1.066 338 K CB 0.976 33.488 32.500 0.020 0.000 1.119 338 K HN 0.446 nan 8.250 nan 0.000 0.609 339 N N 0.851 119.561 118.700 0.017 0.000 4.208 339 N HA -0.109 4.631 4.740 -0.000 0.000 0.319 339 N C -0.815 174.705 175.510 0.016 0.000 2.217 339 N CA 0.057 53.118 53.050 0.019 0.000 2.811 339 N CB -0.229 38.274 38.487 0.027 0.000 0.338 339 N HN 0.115 nan 8.380 nan 0.000 0.599 340 N N 0.858 119.568 118.700 0.017 0.000 3.261 340 N HA 0.289 5.029 4.740 -0.000 0.000 0.217 340 N C -0.167 175.361 175.510 0.029 0.000 1.152 340 N CA 0.174 53.234 53.050 0.017 0.000 1.153 340 N CB 0.474 38.961 38.487 -0.001 0.000 1.474 340 N HN 0.310 nan 8.380 nan 0.000 0.577 341 I N 2.851 123.427 120.570 0.011 0.000 2.474 341 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 341 I C 0.234 176.376 176.117 0.041 0.000 1.048 341 I CA 0.016 61.325 61.300 0.016 0.000 1.383 341 I CB 0.651 38.628 38.000 -0.039 0.000 1.412 341 I HN 0.025 nan 8.210 nan 0.000 0.531 342 K N 5.880 126.336 120.400 0.093 0.000 2.248 342 K HA 0.364 4.684 4.320 -0.000 0.000 0.281 342 K C -0.569 176.100 176.600 0.116 0.000 1.054 342 K CA -0.687 55.721 56.287 0.201 0.000 0.903 342 K CB 1.386 34.116 32.500 0.384 0.000 1.077 342 K HN 0.288 nan 8.250 nan 0.000 0.474 343 L N 4.819 126.031 121.223 -0.018 0.000 2.272 343 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 343 L C -1.393 175.391 176.870 -0.144 0.000 1.045 343 L CA -0.207 54.574 54.840 -0.100 0.000 0.842 343 L CB -0.157 41.797 42.059 -0.175 0.000 1.224 343 L HN 0.461 nan 8.230 nan 0.000 0.430 344 Y N 3.114 123.305 120.300 -0.183 0.000 2.354 344 Y HA 0.636 5.186 4.550 -0.000 0.000 0.322 344 Y C 0.051 175.914 175.900 -0.061 0.000 1.253 344 Y CA -0.749 57.304 58.100 -0.080 0.000 1.272 344 Y CB 1.808 40.281 38.460 0.022 0.000 1.255 344 Y HN 0.230 nan 8.280 nan 0.000 0.500 345 V N 3.023 123.013 119.914 0.126 0.000 2.447 345 V HA 0.347 4.467 4.120 -0.000 0.000 0.292 345 V C -0.621 175.555 176.094 0.136 0.000 1.021 345 V CA -1.368 60.981 62.300 0.082 0.000 0.850 345 V CB 1.287 33.111 31.823 0.002 0.000 1.005 345 V HN 0.761 nan 8.190 nan 0.000 0.426 346 R N 3.898 124.491 120.500 0.154 0.000 3.079 346 R HA -0.211 4.129 4.340 -0.000 0.000 0.254 346 R C 0.801 177.222 176.300 0.202 0.000 0.900 346 R CA 0.132 56.322 56.100 0.151 0.000 0.641 346 R CB -0.863 29.496 30.300 0.098 0.000 1.307 346 R HN 0.773 nan 8.270 nan 0.000 0.477 347 R N -2.711 117.969 120.500 0.300 0.000 4.024 347 R HA -0.196 4.144 4.340 -0.000 0.000 0.372 347 R C -0.227 176.358 176.300 0.475 0.000 1.192 347 R CA 1.688 58.014 56.100 0.378 0.000 1.183 347 R CB -1.304 29.112 30.300 0.194 0.000 1.672 347 R HN 0.332 nan 8.270 nan 0.000 0.571 348 V N 1.342 121.490 119.914 0.389 0.000 2.417 348 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 348 V C 0.330 176.491 176.094 0.112 0.000 1.024 348 V CA -1.010 61.457 62.300 0.278 0.000 0.861 348 V CB 1.346 33.250 31.823 0.135 0.000 0.985 348 V HN 0.141 nan 8.190 nan 0.000 0.436 349 F N 5.521 125.312 119.950 -0.265 0.000 2.563 349 F HA 0.237 4.764 4.527 -0.000 0.000 0.363 349 F C 0.617 176.213 175.800 -0.339 0.000 1.123 349 F CA 0.409 57.966 58.000 -0.739 0.000 1.307 349 F CB 0.458 39.052 39.000 -0.676 0.000 1.115 349 F HN 0.302 nan 8.300 nan 0.000 0.592 350 I N 1.592 121.349 120.570 -1.354 0.000 4.518 350 I HA 0.146 4.316 4.170 -0.000 0.000 0.247 350 I C 0.490 175.866 176.117 -1.234 0.000 0.994 350 I CA 0.544 61.304 61.300 -0.900 0.000 2.009 350 I CB -0.220 37.467 38.000 -0.521 0.000 1.547 350 I HN 0.538 nan 8.210 nan 0.000 0.463 351 T N 1.566 115.488 114.554 -1.053 0.000 2.900 351 T HA 0.304 4.654 4.350 -0.000 0.000 0.295 351 T C -0.716 173.773 174.700 -0.351 0.000 1.044 351 T CA -0.599 61.138 62.100 -0.605 0.000 0.995 351 T CB 1.346 70.055 68.868 -0.265 0.000 1.072 351 T HN 0.387 nan 8.240 nan 0.000 0.473 352 D N 2.556 123.022 120.400 0.110 0.000 2.491 352 D HA 0.110 4.750 4.640 -0.000 0.000 0.228 352 D C 0.345 176.691 176.300 0.076 0.000 1.183 352 D CA -0.271 53.858 54.000 0.215 0.000 0.827 352 D CB 0.035 41.044 40.800 0.349 0.000 0.989 352 D HN 0.892 nan 8.370 nan 0.000 0.494 353 E N -0.758 119.447 120.200 0.008 0.000 3.640 353 E HA 0.340 4.689 4.350 -0.000 0.000 0.157 353 E C -0.574 176.004 176.600 -0.038 0.000 0.974 353 E CA -0.740 55.656 56.400 -0.006 0.000 1.465 353 E CB -0.097 29.608 29.700 0.008 0.000 1.098 353 E HN 0.115 nan 8.360 nan 0.000 0.414 354 A N 1.398 124.178 122.820 -0.066 0.000 2.477 354 A HA 0.232 4.552 4.320 -0.000 0.000 0.246 354 A C 0.248 177.792 177.584 -0.067 0.000 1.078 354 A CA 0.015 52.001 52.037 -0.085 0.000 0.770 354 A CB 0.387 19.315 19.000 -0.119 0.000 1.011 354 A HN 0.282 nan 8.150 nan 0.000 0.494 355 E N 0.706 120.871 120.200 -0.058 0.000 2.250 355 E HA 0.332 4.682 4.350 -0.000 0.000 0.269 355 E C -0.526 176.043 176.600 -0.052 0.000 1.018 355 E CA -0.308 56.065 56.400 -0.046 0.000 0.873 355 E CB 0.930 30.612 29.700 -0.030 0.000 1.134 355 E HN 0.684 nan 8.360 nan 0.000 0.403 356 D N -0.080 120.294 120.400 -0.044 0.000 3.068 356 D HA -0.198 4.442 4.640 -0.000 0.000 0.218 356 D C 0.351 176.611 176.300 -0.066 0.000 1.145 356 D CA 0.416 54.390 54.000 -0.043 0.000 0.896 356 D CB -0.985 39.794 40.800 -0.036 0.000 1.105 356 D HN 0.241 nan 8.370 nan 0.000 0.423 357 L N 0.032 121.204 121.223 -0.084 0.000 2.640 357 L HA 0.547 4.887 4.340 -0.000 0.000 0.230 357 L C -0.014 176.782 176.870 -0.124 0.000 1.123 357 L CA 0.354 55.126 54.840 -0.114 0.000 0.900 357 L CB 0.660 42.644 42.059 -0.125 0.000 1.146 357 L HN 0.279 nan 8.230 nan 0.000 0.484 358 I N 0.336 120.837 120.570 -0.115 0.000 2.696 358 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 358 I C -2.593 173.430 176.117 -0.157 0.000 1.702 358 I CA -1.013 60.191 61.300 -0.159 0.000 1.070 358 I CB 1.285 39.164 38.000 -0.202 0.000 1.569 358 I HN -0.089 nan 8.210 nan 0.000 0.455 359 P HA 0.033 nan 4.420 nan 0.000 0.269 359 P C 0.142 177.349 177.300 -0.155 0.000 1.211 359 P CA 0.223 63.259 63.100 -0.106 0.000 0.781 359 P CB 0.797 32.477 31.700 -0.034 0.000 0.877 360 E N 1.197 121.408 120.200 0.017 0.000 2.153 360 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 360 E C 1.655 178.319 176.600 0.108 0.000 0.988 360 E CA 1.343 57.778 56.400 0.057 0.000 0.811 360 E CB -0.562 29.211 29.700 0.122 0.000 0.746 360 E HN 0.621 nan 8.360 nan 0.000 0.466 361 W N -0.349 121.015 121.300 0.107 0.000 2.721 361 W HA -0.024 4.636 4.660 -0.000 0.000 0.245 361 W C 0.321 176.972 176.519 0.220 0.000 1.276 361 W CA 0.369 57.807 57.345 0.155 0.000 1.342 361 W CB -0.509 29.035 29.460 0.139 0.000 1.135 361 W HN 0.030 nan 8.180 nan 0.000 0.654 362 L N 1.248 122.221 121.223 -0.416 0.000 2.857 362 L HA 0.114 4.454 4.340 -0.000 0.000 0.249 362 L C 2.146 178.723 176.870 -0.489 0.000 1.172 362 L CA -0.146 54.338 54.840 -0.593 0.000 0.980 362 L CB -0.095 41.432 42.059 -0.886 0.000 1.299 362 L HN -0.220 nan 8.230 nan 0.000 0.535 363 S N 1.052 116.664 115.700 -0.145 0.000 2.441 363 S HA -0.217 4.253 4.470 -0.000 0.000 0.242 363 S C 1.670 176.256 174.600 -0.024 0.000 1.018 363 S CA 1.707 59.873 58.200 -0.056 0.000 0.988 363 S CB -0.289 62.951 63.200 0.066 0.000 0.778 363 S HN 0.636 nan 8.310 nan 0.000 0.498 364 F N 0.896 120.836 119.950 -0.018 0.000 2.661 364 F HA 0.295 4.822 4.527 -0.000 0.000 0.298 364 F C 0.485 176.257 175.800 -0.046 0.000 1.137 364 F CA -0.509 57.486 58.000 -0.008 0.000 1.454 364 F CB -0.858 38.129 39.000 -0.021 0.000 1.103 364 F HN -0.178 nan 8.300 nan 0.000 0.577 365 V N 3.076 122.601 119.914 -0.648 0.000 2.614 365 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 365 V C 0.132 176.172 176.094 -0.089 0.000 1.049 365 V CA -0.558 61.505 62.300 -0.395 0.000 1.038 365 V CB 0.743 32.264 31.823 -0.503 0.000 0.980 365 V HN 0.102 nan 8.190 nan 0.000 0.481 366 K N 2.700 123.158 120.400 0.097 0.000 2.328 366 K HA 0.903 5.223 4.320 -0.000 0.000 0.246 366 K C 0.237 177.061 176.600 0.374 0.000 0.955 366 K CA -0.061 56.357 56.287 0.218 0.000 0.817 366 K CB 2.168 34.862 32.500 0.324 0.000 1.208 366 K HN 0.968 nan 8.250 nan 0.000 0.432 367 G N -0.639 108.355 108.800 0.324 0.000 2.398 367 G HA2 0.242 4.202 3.960 -0.000 0.000 0.251 367 G HA3 0.242 4.202 3.960 -0.000 0.000 0.251 367 G C -1.839 173.165 174.900 0.174 0.000 1.277 367 G CA -0.606 44.715 45.100 0.368 0.000 0.927 367 G HN 0.285 nan 8.290 nan 0.000 0.477 368 V N -0.139 119.788 119.914 0.023 0.000 2.638 368 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 368 V C -0.574 175.321 176.094 -0.333 0.000 1.052 368 V CA -0.661 61.508 62.300 -0.219 0.000 0.885 368 V CB 1.701 33.217 31.823 -0.512 0.000 0.999 368 V HN 0.877 nan 8.190 nan 0.000 0.424 369 V N 3.249 122.980 119.914 -0.304 0.000 2.447 369 V HA 0.499 4.619 4.120 -0.000 0.000 0.292 369 V C -1.169 174.786 176.094 -0.232 0.000 1.021 369 V CA -0.360 61.783 62.300 -0.262 0.000 0.850 369 V CB 1.848 33.525 31.823 -0.244 0.000 1.005 369 V HN 0.986 nan 8.190 nan 0.000 0.426 370 D N 3.579 123.868 120.400 -0.186 0.000 2.471 370 D HA 0.552 5.192 4.640 -0.000 0.000 0.245 370 D C -0.141 176.239 176.300 0.133 0.000 1.116 370 D CA -0.092 53.894 54.000 -0.023 0.000 0.853 370 D CB 1.926 42.703 40.800 -0.039 0.000 1.123 370 D HN 0.590 nan 8.370 nan 0.000 0.540 371 S N 2.834 118.599 115.700 0.107 0.000 2.593 371 S HA 0.437 4.907 4.470 -0.000 0.000 0.297 371 S C 0.845 175.522 174.600 0.128 0.000 1.112 371 S CA -0.638 57.658 58.200 0.161 0.000 1.043 371 S CB 2.082 65.325 63.200 0.073 0.000 1.054 371 S HN 0.385 nan 8.310 nan 0.000 0.516 372 E N 1.961 122.241 120.200 0.132 0.000 2.011 372 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 372 E C 0.447 177.088 176.600 0.068 0.000 0.979 372 E CA 0.936 57.392 56.400 0.093 0.000 0.822 372 E CB -0.511 29.237 29.700 0.081 0.000 0.782 372 E HN 0.752 nan 8.360 nan 0.000 0.459 373 D N 0.723 121.163 120.400 0.067 0.000 1.924 373 D HA -0.003 4.637 4.640 -0.000 0.000 0.253 373 D C 0.749 177.065 176.300 0.028 0.000 1.154 373 D CA 0.073 54.100 54.000 0.045 0.000 0.945 373 D CB -0.071 40.758 40.800 0.048 0.000 1.297 373 D HN -0.043 nan 8.370 nan 0.000 0.502 374 L N -0.145 121.086 121.223 0.013 0.000 2.768 374 L HA -0.126 4.214 4.340 -0.000 0.000 0.566 374 L C -2.509 174.354 176.870 -0.011 0.000 1.001 374 L CA -0.375 54.460 54.840 -0.009 0.000 1.287 374 L CB -1.170 40.873 42.059 -0.027 0.000 1.674 374 L HN 0.258 nan 8.230 nan 0.000 0.827 375 P HA 0.306 nan 4.420 nan 0.000 0.275 375 P C -0.114 177.170 177.300 -0.027 0.000 1.227 375 P CA -0.520 62.572 63.100 -0.015 0.000 0.781 375 P CB 0.802 32.494 31.700 -0.012 0.000 0.906 376 L N 2.602 123.809 121.223 -0.027 0.000 2.475 376 L HA 0.129 4.469 4.340 -0.000 0.000 0.250 376 L C 0.777 177.623 176.870 -0.040 0.000 1.224 376 L CA 0.341 55.157 54.840 -0.040 0.000 0.821 376 L CB -1.198 40.840 42.059 -0.034 0.000 1.141 376 L HN 0.465 nan 8.230 nan 0.000 0.494 377 N N -0.930 117.740 118.700 -0.050 0.000 2.688 377 N HA -0.163 4.577 4.740 -0.000 0.000 0.261 377 N C -1.456 174.028 175.510 -0.043 0.000 1.116 377 N CA 0.201 53.225 53.050 -0.044 0.000 0.689 377 N CB -1.572 36.897 38.487 -0.030 0.000 0.882 377 N HN 0.372 nan 8.380 nan 0.000 0.554 378 L N 0.367 121.556 121.223 -0.055 0.000 2.276 378 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 378 L C 1.119 177.962 176.870 -0.045 0.000 1.061 378 L CA -0.152 54.657 54.840 -0.051 0.000 0.807 378 L CB 1.119 43.138 42.059 -0.066 0.000 1.177 378 L HN 0.627 nan 8.230 nan 0.000 0.429 379 S N 2.820 118.500 115.700 -0.034 0.000 4.174 379 S HA 0.300 4.770 4.470 -0.000 0.000 0.210 379 S C 1.088 175.675 174.600 -0.021 0.000 1.163 379 S CA -0.665 57.519 58.200 -0.027 0.000 1.560 379 S CB 0.740 63.927 63.200 -0.022 0.000 1.473 379 S HN 0.547 nan 8.310 nan 0.000 0.742 380 R N 0.922 121.413 120.500 -0.016 0.000 2.264 380 R HA -0.146 4.194 4.340 -0.000 0.000 0.223 380 R C 1.454 177.747 176.300 -0.011 0.000 1.090 380 R CA 2.437 58.530 56.100 -0.012 0.000 0.857 380 R CB -0.324 29.971 30.300 -0.009 0.000 0.835 380 R HN 0.639 nan 8.270 nan 0.000 0.428 381 E N -0.540 119.654 120.200 -0.011 0.000 2.485 381 E HA 0.003 4.353 4.350 -0.000 0.000 0.213 381 E C 1.591 178.183 176.600 -0.013 0.000 0.923 381 E CA 0.426 56.820 56.400 -0.010 0.000 1.054 381 E CB 0.528 30.225 29.700 -0.006 0.000 1.077 381 E HN 0.587 nan 8.360 nan 0.000 0.509 382 M N -0.780 118.811 119.600 -0.016 0.000 2.659 382 M HA 0.189 4.669 4.480 -0.000 0.000 0.243 382 M C 1.649 177.934 176.300 -0.026 0.000 1.111 382 M CA 0.968 56.257 55.300 -0.018 0.000 1.070 382 M CB 0.254 32.843 32.600 -0.018 0.000 1.525 382 M HN 0.010 nan 8.290 nan 0.000 0.517 383 L N 0.292 121.498 121.223 -0.028 0.000 2.590 383 L HA 0.155 4.495 4.340 -0.000 0.000 0.181 383 L C 1.905 178.755 176.870 -0.033 0.000 1.134 383 L CA 0.340 55.158 54.840 -0.037 0.000 0.850 383 L CB 0.050 42.086 42.059 -0.039 0.000 1.172 383 L HN 0.228 nan 8.230 nan 0.000 0.498 384 Q N 0.344 120.129 119.800 -0.024 0.000 2.431 384 Q HA -0.026 4.314 4.340 -0.000 0.000 0.210 384 Q C -0.037 175.955 176.000 -0.012 0.000 0.958 384 Q CA 0.254 56.046 55.803 -0.018 0.000 0.957 384 Q CB 0.358 29.089 28.738 -0.012 0.000 1.007 384 Q HN 0.356 nan 8.270 nan 0.000 0.511 385 Q N 0.700 120.492 119.800 -0.014 0.000 3.796 385 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 385 Q C -1.787 174.207 176.000 -0.010 0.000 0.746 385 Q CA -0.087 55.712 55.803 -0.008 0.000 0.887 385 Q CB 0.151 28.887 28.738 -0.003 0.000 1.565 385 Q HN 0.106 nan 8.270 nan 0.000 0.394 386 N N 1.011 119.701 118.700 -0.016 0.000 2.443 386 N HA 0.184 4.924 4.740 -0.000 0.000 0.269 386 N C 0.666 176.168 175.510 -0.013 0.000 0.985 386 N CA -0.221 52.819 53.050 -0.016 0.000 0.921 386 N CB 1.515 39.987 38.487 -0.025 0.000 1.195 386 N HN 0.091 nan 8.380 nan 0.000 0.492 387 K N 3.815 124.212 120.400 -0.005 0.000 2.107 387 K HA -0.141 4.179 4.320 -0.000 0.000 0.211 387 K C 1.242 177.843 176.600 0.001 0.000 1.049 387 K CA 1.692 57.980 56.287 0.001 0.000 0.927 387 K CB -0.285 32.219 32.500 0.006 0.000 0.714 387 K HN 0.646 nan 8.250 nan 0.000 0.452 388 I N 0.134 120.703 120.570 -0.003 0.000 2.252 388 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 388 I C 2.250 178.348 176.117 -0.032 0.000 1.102 388 I CA 1.194 62.492 61.300 -0.003 0.000 1.385 388 I CB -0.957 37.041 38.000 -0.003 0.000 1.064 388 I HN 0.320 nan 8.210 nan 0.000 0.414 389 M N 1.298 120.869 119.600 -0.047 0.000 2.086 389 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 389 M C 2.252 178.513 176.300 -0.064 0.000 1.067 389 M CA 1.857 57.112 55.300 -0.075 0.000 1.116 389 M CB -0.711 31.850 32.600 -0.066 0.000 1.348 389 M HN 0.044 nan 8.290 nan 0.000 0.407 390 K N -0.785 119.595 120.400 -0.033 0.000 2.063 390 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 390 K C 1.713 178.310 176.600 -0.006 0.000 1.048 390 K CA 1.821 58.098 56.287 -0.016 0.000 0.928 390 K CB -0.259 32.240 32.500 -0.001 0.000 0.713 390 K HN 0.306 nan 8.250 nan 0.000 0.442 391 V N 1.701 121.617 119.914 0.005 0.000 2.358 391 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 391 V C 2.275 178.396 176.094 0.045 0.000 1.047 391 V CA 1.585 63.907 62.300 0.037 0.000 1.035 391 V CB -0.263 31.594 31.823 0.058 0.000 0.658 391 V HN 0.328 nan 8.190 nan 0.000 0.452 392 I N -0.298 120.253 120.570 -0.032 0.000 2.179 392 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 392 I C 2.724 178.771 176.117 -0.117 0.000 1.088 392 I CA 1.872 63.066 61.300 -0.176 0.000 1.357 392 I CB -0.516 37.206 38.000 -0.464 0.000 1.051 392 I HN 0.254 nan 8.210 nan 0.000 0.409 393 R N 1.564 122.005 120.500 -0.098 0.000 2.083 393 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 393 R C 2.332 178.622 176.300 -0.017 0.000 1.137 393 R CA 1.611 57.669 56.100 -0.071 0.000 0.951 393 R CB -0.065 30.198 30.300 -0.062 0.000 0.851 393 R HN 0.254 nan 8.270 nan 0.000 0.434 394 K N 0.185 120.592 120.400 0.012 0.000 2.032 394 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 394 K C 2.034 178.661 176.600 0.044 0.000 1.048 394 K CA 1.538 57.845 56.287 0.034 0.000 0.927 394 K CB -0.363 32.161 32.500 0.040 0.000 0.712 394 K HN 0.292 nan 8.250 nan 0.000 0.441 395 N N 1.469 120.224 118.700 0.092 0.000 2.166 395 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 395 N C 1.812 177.377 175.510 0.092 0.000 1.019 395 N CA 0.988 54.112 53.050 0.123 0.000 0.856 395 N CB -0.017 38.651 38.487 0.301 0.000 0.993 395 N HN 0.160 nan 8.380 nan 0.000 0.426 396 I N 0.539 121.206 120.570 0.163 0.000 2.127 396 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 396 I C 2.283 178.373 176.117 -0.046 0.000 1.075 396 I CA 0.865 62.257 61.300 0.154 0.000 1.334 396 I CB -0.335 37.717 38.000 0.086 0.000 1.040 396 I HN -0.052 nan 8.210 nan 0.000 0.405 397 V N 1.071 120.947 119.914 -0.063 0.000 2.282 397 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 397 V C 2.546 178.578 176.094 -0.104 0.000 1.057 397 V CA 1.765 64.012 62.300 -0.089 0.000 1.032 397 V CB -0.773 31.056 31.823 0.009 0.000 0.645 397 V HN 0.375 nan 8.190 nan 0.000 0.447 398 K N 0.090 120.441 120.400 -0.081 0.000 2.034 398 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 398 K C 2.147 178.618 176.600 -0.216 0.000 1.051 398 K CA 1.470 57.692 56.287 -0.108 0.000 0.931 398 K CB -0.533 31.909 32.500 -0.098 0.000 0.715 398 K HN 0.394 nan 8.250 nan 0.000 0.446 399 K N 1.060 121.261 120.400 -0.332 0.000 2.032 399 K HA -0.082 4.237 4.320 -0.000 0.000 0.209 399 K C 2.403 178.770 176.600 -0.388 0.000 1.048 399 K CA 1.035 57.041 56.287 -0.468 0.000 0.927 399 K CB -0.589 31.366 32.500 -0.909 0.000 0.712 399 K HN 0.192 nan 8.250 nan 0.000 0.441 400 L N 0.613 121.595 121.223 -0.402 0.000 2.079 400 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 400 L C 2.505 178.718 176.870 -1.095 0.000 1.081 400 L CA 1.015 55.455 54.840 -0.667 0.000 0.752 400 L CB -0.440 41.260 42.059 -0.597 0.000 0.896 400 L HN 0.105 nan 8.230 nan 0.000 0.433 401 I N -0.379 119.838 120.570 -0.588 0.000 2.252 401 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 401 I C 2.628 178.622 176.117 -0.205 0.000 1.102 401 I CA 1.207 62.341 61.300 -0.278 0.000 1.385 401 I CB -0.207 37.815 38.000 0.036 0.000 1.064 401 I HN 0.340 nan 8.210 nan 0.000 0.414 402 E N 1.175 121.241 120.200 -0.222 0.000 2.058 402 E HA -0.276 4.073 4.350 -0.000 0.000 0.194 402 E C 2.279 178.771 176.600 -0.180 0.000 0.997 402 E CA 1.506 57.810 56.400 -0.160 0.000 0.801 402 E CB -0.048 29.545 29.700 -0.177 0.000 0.746 402 E HN 0.488 nan 8.360 nan 0.000 0.450 403 A N 0.427 123.083 122.820 -0.273 0.000 1.908 403 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 403 A C 1.857 179.230 177.584 -0.352 0.000 1.181 403 A CA 1.425 53.294 52.037 -0.279 0.000 0.627 403 A CB -0.788 18.097 19.000 -0.191 0.000 0.818 403 A HN 0.291 nan 8.150 nan 0.000 0.445 404 F N 0.216 120.015 119.950 -0.251 0.000 2.051 404 F HA -0.148 4.379 4.527 -0.000 0.000 0.296 404 F C 2.089 177.769 175.800 -0.200 0.000 1.122 404 F CA 1.158 58.971 58.000 -0.312 0.000 1.201 404 F CB -1.586 37.392 39.000 -0.036 0.000 0.978 404 F HN 0.267 nan 8.300 nan 0.000 0.472 405 N N -0.330 118.449 118.700 0.131 0.000 2.322 405 N HA -0.239 4.501 4.740 -0.000 0.000 0.189 405 N C 1.764 177.253 175.510 -0.035 0.000 1.012 405 N CA 1.219 54.301 53.050 0.053 0.000 0.880 405 N CB -0.190 38.321 38.487 0.040 0.000 0.967 405 N HN 0.456 nan 8.380 nan 0.000 0.439 406 E N 0.549 120.678 120.200 -0.118 0.000 2.190 406 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 406 E C 1.741 178.231 176.600 -0.183 0.000 0.978 406 E CA 0.308 56.620 56.400 -0.146 0.000 0.839 406 E CB 0.201 29.796 29.700 -0.175 0.000 0.787 406 E HN 0.342 nan 8.360 nan 0.000 0.473 407 I N 1.094 121.487 120.570 -0.295 0.000 2.394 407 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 407 I C 2.297 178.462 176.117 0.080 0.000 1.136 407 I CA 0.777 61.948 61.300 -0.215 0.000 1.425 407 I CB -0.163 37.587 38.000 -0.418 0.000 1.079 407 I HN 0.123 nan 8.210 nan 0.000 0.425 408 A N 0.166 123.059 122.820 0.121 0.000 2.225 408 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 408 A C 1.961 179.471 177.584 -0.122 0.000 1.164 408 A CA 1.159 53.195 52.037 -0.003 0.000 0.710 408 A CB -0.323 18.595 19.000 -0.137 0.000 0.780 408 A HN 0.290 nan 8.150 nan 0.000 0.473 409 E N 0.222 120.397 120.200 -0.041 0.000 2.385 409 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 409 E C -0.115 176.484 176.600 -0.001 0.000 1.013 409 E CA 0.281 56.659 56.400 -0.037 0.000 0.866 409 E CB 0.115 29.801 29.700 -0.023 0.000 0.832 409 E HN 0.645 nan 8.360 nan 0.000 0.500 410 D N 0.179 120.607 120.400 0.046 0.000 2.440 410 D HA 0.154 4.794 4.640 -0.000 0.000 0.239 410 D C 0.496 176.874 176.300 0.129 0.000 1.084 410 D CA -0.177 53.870 54.000 0.077 0.000 0.843 410 D CB 1.288 42.140 40.800 0.087 0.000 1.097 410 D HN -0.257 nan 8.370 nan 0.000 0.531 411 S N 3.409 119.167 115.700 0.098 0.000 2.377 411 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 411 S C 1.556 176.252 174.600 0.160 0.000 1.042 411 S CA 1.498 59.773 58.200 0.125 0.000 1.086 411 S CB -0.103 63.144 63.200 0.077 0.000 0.995 411 S HN 0.644 nan 8.310 nan 0.000 0.428 412 E N 0.714 120.986 120.200 0.121 0.000 2.097 412 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 412 E C 2.338 179.020 176.600 0.137 0.000 1.000 412 E CA 1.316 57.785 56.400 0.114 0.000 0.804 412 E CB -0.192 29.563 29.700 0.092 0.000 0.740 412 E HN 0.573 nan 8.360 nan 0.000 0.454 413 Q N 0.002 119.894 119.800 0.154 0.000 2.083 413 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 413 Q C 1.935 178.066 176.000 0.219 0.000 0.969 413 Q CA 0.957 56.860 55.803 0.167 0.000 0.838 413 Q CB -0.084 28.741 28.738 0.145 0.000 0.900 413 Q HN 0.280 nan 8.270 nan 0.000 0.436 414 F N 1.435 121.460 119.950 0.125 0.000 2.186 414 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 414 F C 2.300 178.242 175.800 0.236 0.000 1.090 414 F CA 1.527 59.644 58.000 0.194 0.000 1.307 414 F CB 0.020 39.089 39.000 0.115 0.000 1.019 414 F HN 0.151 nan 8.300 nan 0.000 0.489 415 E N 1.094 121.430 120.200 0.226 0.000 2.077 415 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 415 E C 2.033 178.657 176.600 0.039 0.000 0.989 415 E CA 1.449 57.928 56.400 0.130 0.000 0.800 415 E CB -0.212 29.570 29.700 0.137 0.000 0.746 415 E HN 0.451 nan 8.360 nan 0.000 0.452 416 K N -0.595 119.846 120.400 0.068 0.000 2.057 416 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 416 K C 2.205 178.806 176.600 0.002 0.000 1.050 416 K CA 1.223 57.534 56.287 0.040 0.000 0.935 416 K CB -0.345 32.210 32.500 0.092 0.000 0.715 416 K HN 0.091 nan 8.250 nan 0.000 0.439 417 F N 0.654 120.538 119.950 -0.109 0.000 2.051 417 F HA -0.260 4.267 4.527 -0.000 0.000 0.296 417 F C 2.227 177.851 175.800 -0.292 0.000 1.122 417 F CA 1.429 59.350 58.000 -0.131 0.000 1.201 417 F CB -0.643 38.256 39.000 -0.168 0.000 0.978 417 F HN 0.011 nan 8.300 nan 0.000 0.472 418 Y N 0.158 120.038 120.300 -0.699 0.000 2.333 418 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 418 Y C 2.836 178.430 175.900 -0.510 0.000 1.144 418 Y CA 1.626 59.273 58.100 -0.755 0.000 1.228 418 Y CB -0.762 37.244 38.460 -0.757 0.000 0.985 418 Y HN 0.239 nan 8.280 nan 0.000 0.542 419 S N -0.481 115.007 115.700 -0.353 0.000 2.368 419 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 419 S C 2.199 176.492 174.600 -0.511 0.000 1.029 419 S CA 1.234 59.239 58.200 -0.325 0.000 0.988 419 S CB -0.604 62.490 63.200 -0.176 0.000 0.838 419 S HN 0.541 nan 8.310 nan 0.000 0.462 420 A N -0.455 121.970 122.820 -0.657 0.000 1.975 420 A HA 0.326 4.646 4.320 -0.000 0.000 0.215 420 A C 1.199 177.917 177.584 -1.443 0.000 1.170 420 A CA 0.634 52.054 52.037 -1.028 0.000 0.656 420 A CB -0.374 17.891 19.000 -1.224 0.000 0.821 420 A HN 0.620 nan 8.150 nan 0.000 0.449 421 F N -0.417 118.992 119.950 -0.902 0.000 2.735 421 F HA 0.124 4.651 4.527 -0.000 0.000 0.308 421 F C 2.069 177.327 175.800 -0.904 0.000 1.112 421 F CA 0.316 57.724 58.000 -0.988 0.000 1.235 421 F CB 0.245 38.412 39.000 -1.388 0.000 1.027 421 F HN 0.216 nan 8.300 nan 0.000 0.528 422 S N -0.093 115.055 115.700 -0.919 0.000 2.400 422 S HA -0.265 4.205 4.470 -0.000 0.000 0.232 422 S C 2.142 176.437 174.600 -0.510 0.000 1.025 422 S CA 1.433 59.024 58.200 -1.016 0.000 0.993 422 S CB -0.141 62.133 63.200 -1.542 0.000 0.808 422 S HN 0.262 nan 8.310 nan 0.000 0.478 423 K N 1.878 122.040 120.400 -0.396 0.000 2.026 423 K HA 0.008 4.328 4.320 -0.000 0.000 0.208 423 K C 1.893 178.409 176.600 -0.139 0.000 1.048 423 K CA 1.966 58.117 56.287 -0.226 0.000 0.929 423 K CB -0.645 31.750 32.500 -0.176 0.000 0.713 423 K HN 0.575 nan 8.250 nan 0.000 0.439 424 N N 0.215 118.871 118.700 -0.073 0.000 2.084 424 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 424 N C 1.478 177.063 175.510 0.124 0.000 1.030 424 N CA 1.403 54.547 53.050 0.157 0.000 0.849 424 N CB -0.205 38.472 38.487 0.317 0.000 1.012 424 N HN 0.057 nan 8.380 nan 0.000 0.423 425 I N 1.263 121.825 120.570 -0.014 0.000 2.194 425 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 425 I C 1.801 177.825 176.117 -0.153 0.000 1.093 425 I CA 1.518 62.799 61.300 -0.033 0.000 1.355 425 I CB -0.872 37.111 38.000 -0.027 0.000 1.046 425 I HN 0.208 nan 8.210 nan 0.000 0.413 426 K N 0.447 120.746 120.400 -0.168 0.000 2.097 426 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 426 K C 2.191 178.526 176.600 -0.442 0.000 1.050 426 K CA 0.917 57.064 56.287 -0.234 0.000 0.938 426 K CB -0.187 32.189 32.500 -0.207 0.000 0.718 426 K HN 0.245 nan 8.250 nan 0.000 0.442 427 L N 0.029 121.025 121.223 -0.379 0.000 2.083 427 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 427 L C 2.462 179.015 176.870 -0.529 0.000 1.083 427 L CA 1.328 55.953 54.840 -0.358 0.000 0.752 427 L CB -0.920 41.120 42.059 -0.032 0.000 0.899 427 L HN 0.379 nan 8.230 nan 0.000 0.433 428 G N -0.080 108.155 108.800 -0.941 0.000 2.545 428 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 428 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 428 G C 1.564 176.070 174.900 -0.655 0.000 1.218 428 G CA 1.073 45.214 45.100 -1.598 0.000 0.787 428 G HN 0.184 nan 8.290 nan 0.000 0.571 429 V N 0.531 120.219 119.914 -0.377 0.000 2.453 429 V HA -0.291 3.829 4.120 -0.000 0.000 0.252 429 V C 2.395 178.445 176.094 -0.073 0.000 1.068 429 V CA 2.321 64.525 62.300 -0.161 0.000 1.070 429 V CB -0.852 30.931 31.823 -0.067 0.000 0.664 429 V HN 0.557 nan 8.190 nan 0.000 0.461 430 H N 0.202 119.154 119.070 -0.197 0.000 2.321 430 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 430 H C 2.378 177.632 175.328 -0.123 0.000 1.087 430 H CA 1.761 57.721 56.048 -0.146 0.000 1.319 430 H CB 0.319 30.078 29.762 -0.005 0.000 1.379 430 H HN 0.707 nan 8.280 nan 0.000 0.501 431 E N -0.166 120.038 120.200 0.006 0.000 2.399 431 E HA -0.006 4.344 4.350 -0.000 0.000 0.205 431 E C 0.291 176.898 176.600 0.011 0.000 0.906 431 E CA -0.081 56.331 56.400 0.020 0.000 0.998 431 E CB 0.428 30.179 29.700 0.086 0.000 1.002 431 E HN 0.068 nan 8.360 nan 0.000 0.501 432 D N 2.512 122.890 120.400 -0.036 0.000 2.402 432 D HA 0.002 4.642 4.640 -0.000 0.000 0.235 432 D C 0.764 177.072 176.300 0.014 0.000 1.226 432 D CA 0.332 54.353 54.000 0.035 0.000 0.918 432 D CB 1.301 42.149 40.800 0.081 0.000 1.043 432 D HN 0.257 nan 8.370 nan 0.000 0.506 433 T N 1.254 115.822 114.554 0.023 0.000 2.833 433 T HA -0.263 4.087 4.350 -0.000 0.000 0.269 433 T C 1.586 176.295 174.700 0.014 0.000 1.054 433 T CA 1.032 63.137 62.100 0.008 0.000 1.135 433 T CB 0.112 68.986 68.868 0.011 0.000 0.869 433 T HN 0.272 nan 8.240 nan 0.000 0.466 434 Q N 1.879 121.699 119.800 0.033 0.000 2.089 434 Q HA 0.073 4.413 4.340 -0.000 0.000 0.195 434 Q C 1.861 177.884 176.000 0.038 0.000 0.963 434 Q CA 1.313 57.136 55.803 0.033 0.000 0.834 434 Q CB -0.270 28.494 28.738 0.043 0.000 0.906 434 Q HN 0.501 nan 8.270 nan 0.000 0.452 435 N N 0.086 118.824 118.700 0.063 0.000 2.353 435 N HA -0.002 4.738 4.740 -0.000 0.000 0.185 435 N C 1.248 176.792 175.510 0.057 0.000 1.098 435 N CA 0.321 53.419 53.050 0.080 0.000 0.872 435 N CB -0.097 38.480 38.487 0.150 0.000 0.970 435 N HN 0.296 nan 8.380 nan 0.000 0.467 436 R N 1.725 122.237 120.500 0.019 0.000 2.136 436 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 436 R C 1.955 178.270 176.300 0.025 0.000 1.131 436 R CA 2.156 58.252 56.100 -0.007 0.000 0.937 436 R CB -0.367 29.918 30.300 -0.025 0.000 0.863 436 R HN 0.127 nan 8.270 nan 0.000 0.435 437 A N 0.444 123.277 122.820 0.021 0.000 1.917 437 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 437 A C 2.420 180.047 177.584 0.072 0.000 1.182 437 A CA 2.187 54.242 52.037 0.030 0.000 0.633 437 A CB -0.956 18.028 19.000 -0.027 0.000 0.819 437 A HN 0.669 nan 8.150 nan 0.000 0.448 438 A N -0.677 122.186 122.820 0.071 0.000 1.968 438 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 438 A C 2.045 179.723 177.584 0.158 0.000 1.169 438 A CA 1.274 53.373 52.037 0.103 0.000 0.638 438 A CB -0.483 18.574 19.000 0.095 0.000 0.812 438 A HN 0.481 nan 8.150 nan 0.000 0.446 439 L N -0.918 120.396 121.223 0.151 0.000 2.376 439 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 439 L C 2.783 179.741 176.870 0.147 0.000 1.133 439 L CA 0.618 55.559 54.840 0.167 0.000 0.816 439 L CB -0.352 41.760 42.059 0.089 0.000 0.933 439 L HN 0.414 nan 8.230 nan 0.000 0.449 440 A N -0.363 122.547 122.820 0.150 0.000 2.066 440 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 440 A C 2.243 179.928 177.584 0.167 0.000 1.157 440 A CA 0.952 53.079 52.037 0.149 0.000 0.670 440 A CB -0.135 19.006 19.000 0.235 0.000 0.804 440 A HN 0.160 nan 8.150 nan 0.000 0.453 441 K N -0.164 120.381 120.400 0.242 0.000 2.217 441 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 441 K C 1.468 178.137 176.600 0.114 0.000 1.051 441 K CA 0.638 57.049 56.287 0.208 0.000 0.952 441 K CB -0.243 32.370 32.500 0.187 0.000 0.736 441 K HN 0.536 nan 8.250 nan 0.000 0.453 442 L N 1.041 122.370 121.223 0.176 0.000 2.492 442 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 442 L C 0.858 177.871 176.870 0.239 0.000 1.132 442 L CA -0.021 54.981 54.840 0.270 0.000 0.850 442 L CB -0.253 42.049 42.059 0.405 0.000 0.966 442 L HN 0.017 nan 8.230 nan 0.000 0.454 443 L N 1.074 122.370 121.223 0.122 0.000 2.456 443 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 443 L C 0.142 176.867 176.870 -0.243 0.000 1.189 443 L CA 0.112 54.969 54.840 0.028 0.000 0.846 443 L CB 0.117 42.249 42.059 0.122 0.000 1.111 443 L HN 0.115 nan 8.230 nan 0.000 0.475 444 R N 2.785 122.940 120.500 -0.575 0.000 2.686 444 R HA 0.644 4.984 4.340 -0.000 0.000 0.283 444 R C -1.361 174.514 176.300 -0.709 0.000 0.978 444 R CA -0.933 54.817 56.100 -0.582 0.000 0.897 444 R CB 2.020 31.848 30.300 -0.786 0.000 1.192 444 R HN 0.433 nan 8.270 nan 0.000 0.457 445 Y N -0.383 119.908 120.300 -0.015 0.000 2.705 445 Y HA 0.355 4.905 4.550 -0.000 0.000 0.332 445 Y C 0.051 175.978 175.900 0.045 0.000 1.221 445 Y CA -0.852 57.268 58.100 0.033 0.000 1.059 445 Y CB 2.148 40.619 38.460 0.018 0.000 1.298 445 Y HN 0.481 nan 8.280 nan 0.000 0.459 446 N N -0.348 118.530 118.700 0.296 0.000 2.459 446 N HA 0.765 5.505 4.740 -0.000 0.000 0.288 446 N C -1.408 174.153 175.510 0.085 0.000 1.186 446 N CA -0.451 52.738 53.050 0.232 0.000 0.917 446 N CB 1.650 40.339 38.487 0.337 0.000 1.219 446 N HN 0.614 nan 8.380 nan 0.000 0.525 447 S N -2.208 113.448 115.700 -0.072 0.000 2.643 447 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 447 S C 0.612 174.992 174.600 -0.367 0.000 1.166 447 S CA -0.584 57.301 58.200 -0.524 0.000 0.815 447 S CB 0.783 63.886 63.200 -0.161 0.000 1.139 447 S HN 0.611 nan 8.310 nan 0.000 0.472 448 T N -1.181 113.107 114.554 -0.443 0.000 2.996 448 T HA 0.032 4.382 4.350 -0.000 0.000 0.271 448 T C 0.980 175.699 174.700 0.033 0.000 1.126 448 T CA 1.163 63.245 62.100 -0.030 0.000 1.103 448 T CB -0.527 68.356 68.868 0.024 0.000 0.870 448 T HN 0.646 nan 8.240 nan 0.000 0.528 449 K N -0.002 120.399 120.400 0.003 0.000 2.380 449 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 449 K C 0.644 177.265 176.600 0.035 0.000 1.070 449 K CA -0.007 56.294 56.287 0.024 0.000 1.040 449 K CB 0.816 33.318 32.500 0.003 0.000 0.903 449 K HN 0.188 nan 8.250 nan 0.000 0.549 450 S N 1.228 116.953 115.700 0.042 0.000 2.252 450 S HA 0.195 4.665 4.470 -0.000 0.000 0.187 450 S C 0.651 175.309 174.600 0.096 0.000 1.587 450 S CA -0.503 57.733 58.200 0.059 0.000 1.215 450 S CB 0.635 63.869 63.200 0.057 0.000 1.085 450 S HN -0.070 nan 8.310 nan 0.000 0.466 451 V N 2.979 122.958 119.914 0.107 0.000 2.488 451 V HA -0.010 4.110 4.120 -0.000 0.000 0.246 451 V C 1.790 177.954 176.094 0.117 0.000 1.046 451 V CA 1.532 63.918 62.300 0.143 0.000 1.053 451 V CB -0.195 31.706 31.823 0.129 0.000 0.679 451 V HN 0.650 nan 8.190 nan 0.000 0.458 452 D N 0.063 120.514 120.400 0.084 0.000 2.394 452 D HA 0.023 4.663 4.640 -0.000 0.000 0.237 452 D C 1.047 177.386 176.300 0.066 0.000 1.028 452 D CA 0.491 54.532 54.000 0.069 0.000 0.937 452 D CB -0.078 40.753 40.800 0.052 0.000 1.072 452 D HN 0.624 nan 8.370 nan 0.000 0.457 453 E N 1.403 121.637 120.200 0.056 0.000 2.319 453 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 453 E C 0.040 176.669 176.600 0.049 0.000 1.050 453 E CA -0.506 55.922 56.400 0.047 0.000 0.878 453 E CB 1.543 31.264 29.700 0.035 0.000 1.066 453 E HN 0.037 nan 8.360 nan 0.000 0.406 454 L N 1.059 122.302 121.223 0.033 0.000 2.472 454 L HA 0.278 4.618 4.340 -0.000 0.000 0.260 454 L C 0.776 177.645 176.870 -0.002 0.000 1.209 454 L CA -0.179 54.671 54.840 0.016 0.000 0.817 454 L CB 0.834 42.864 42.059 -0.047 0.000 1.106 454 L HN 0.649 nan 8.230 nan 0.000 0.479 455 T N -0.544 114.013 114.554 0.005 0.000 2.901 455 T HA 0.485 4.835 4.350 -0.000 0.000 0.293 455 T C -0.477 174.210 174.700 -0.022 0.000 1.084 455 T CA -0.520 61.583 62.100 0.004 0.000 1.008 455 T CB 1.661 70.563 68.868 0.057 0.000 1.170 455 T HN 0.769 nan 8.240 nan 0.000 0.509 456 S N 2.224 117.903 115.700 -0.035 0.000 2.687 456 S HA 0.477 4.947 4.470 -0.000 0.000 0.283 456 S C 1.488 176.068 174.600 -0.035 0.000 1.170 456 S CA -0.898 57.263 58.200 -0.065 0.000 1.008 456 S CB 0.688 63.837 63.200 -0.086 0.000 1.026 456 S HN 0.682 nan 8.310 nan 0.000 0.541 457 L N 0.793 121.912 121.223 -0.173 0.000 2.141 457 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 457 L C 2.735 179.552 176.870 -0.089 0.000 1.094 457 L CA 1.258 55.882 54.840 -0.359 0.000 0.763 457 L CB -1.100 40.218 42.059 -1.235 0.000 0.908 457 L HN 0.814 nan 8.230 nan 0.000 0.437 458 T N -0.769 113.816 114.554 0.051 0.000 2.674 458 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 458 T C 1.445 176.221 174.700 0.128 0.000 1.039 458 T CA 1.553 63.787 62.100 0.223 0.000 1.150 458 T CB -0.220 68.756 68.868 0.180 0.000 0.864 458 T HN 0.315 nan 8.240 nan 0.000 0.427 459 D N -0.023 120.417 120.400 0.067 0.000 2.221 459 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 459 D C 1.641 177.963 176.300 0.038 0.000 0.982 459 D CA 0.809 54.830 54.000 0.035 0.000 0.857 459 D CB -0.349 40.459 40.800 0.014 0.000 0.934 459 D HN 0.468 nan 8.370 nan 0.000 0.475 460 Y N 1.562 121.850 120.300 -0.020 0.000 2.145 460 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 460 Y C 2.240 178.135 175.900 -0.009 0.000 1.145 460 Y CA 1.317 59.402 58.100 -0.024 0.000 1.148 460 Y CB -0.289 38.139 38.460 -0.053 0.000 0.981 460 Y HN -0.197 nan 8.280 nan 0.000 0.507 461 V N 0.066 120.065 119.914 0.141 0.000 2.261 461 V HA -0.360 3.760 4.120 -0.000 0.000 0.246 461 V C 2.659 178.733 176.094 -0.032 0.000 1.047 461 V CA 2.600 64.945 62.300 0.074 0.000 1.015 461 V CB -1.678 30.244 31.823 0.166 0.000 0.642 461 V HN 0.696 nan 8.190 nan 0.000 0.446 462 T N -0.472 114.078 114.554 -0.006 0.000 2.760 462 T HA -0.298 4.052 4.350 -0.000 0.000 0.269 462 T C 1.802 176.465 174.700 -0.063 0.000 1.047 462 T CA 1.721 63.806 62.100 -0.025 0.000 1.139 462 T CB -0.489 68.373 68.868 -0.010 0.000 0.855 462 T HN 0.484 nan 8.240 nan 0.000 0.471 463 R N 0.068 120.498 120.500 -0.117 0.000 2.310 463 R HA 0.319 4.659 4.340 -0.000 0.000 0.202 463 R C 0.404 176.593 176.300 -0.185 0.000 0.933 463 R CA -0.033 55.982 56.100 -0.142 0.000 1.054 463 R CB -0.140 30.058 30.300 -0.171 0.000 0.985 463 R HN 0.478 nan 8.270 nan 0.000 0.489 464 M N 2.807 122.278 119.600 -0.215 0.000 2.194 464 M HA 0.138 4.618 4.480 -0.000 0.000 0.347 464 M C -1.786 174.443 176.300 -0.118 0.000 1.439 464 M CA -1.580 53.585 55.300 -0.225 0.000 1.131 464 M CB 0.629 33.101 32.600 -0.213 0.000 1.733 464 M HN -0.159 nan 8.290 nan 0.000 0.467 465 P HA -0.059 nan 4.420 nan 0.000 0.276 465 P C -0.073 177.256 177.300 0.049 0.000 1.264 465 P CA 0.212 63.337 63.100 0.041 0.000 0.815 465 P CB 0.563 32.356 31.700 0.155 0.000 1.121 466 E N -0.802 119.509 120.200 0.184 0.000 2.112 466 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 466 E C 1.874 178.591 176.600 0.194 0.000 0.979 466 E CA 0.868 57.361 56.400 0.155 0.000 0.814 466 E CB -0.372 29.413 29.700 0.140 0.000 0.762 466 E HN 0.598 nan 8.360 nan 0.000 0.460 467 H N 0.532 119.656 119.070 0.091 0.000 2.512 467 H HA 0.050 4.606 4.556 -0.000 0.000 0.279 467 H C 0.838 176.252 175.328 0.142 0.000 0.999 467 H CA 0.181 56.305 56.048 0.127 0.000 1.283 467 H CB -0.559 29.304 29.762 0.169 0.000 1.421 467 H HN 0.078 nan 8.280 nan 0.000 0.554 468 Q N 1.421 121.053 119.800 -0.280 0.000 2.300 468 Q HA 0.012 4.352 4.340 -0.000 0.000 0.280 468 Q C 0.379 176.245 176.000 -0.223 0.000 1.033 468 Q CA -0.156 55.331 55.803 -0.525 0.000 0.903 468 Q CB 0.737 28.834 28.738 -1.069 0.000 1.195 468 Q HN 0.178 nan 8.270 nan 0.000 0.386 469 K N 2.254 122.573 120.400 -0.133 0.000 2.350 469 K HA 0.187 4.507 4.320 -0.000 0.000 0.196 469 K C -0.145 176.379 176.600 -0.127 0.000 1.084 469 K CA 0.389 56.630 56.287 -0.075 0.000 0.967 469 K CB 0.493 32.989 32.500 -0.007 0.000 0.950 469 K HN 0.582 nan 8.250 nan 0.000 0.512 470 N N 1.022 119.586 118.700 -0.227 0.000 2.335 470 N HA 0.335 5.075 4.740 -0.000 0.000 0.304 470 N C -0.349 174.882 175.510 -0.465 0.000 1.135 470 N CA -0.550 52.272 53.050 -0.380 0.000 0.817 470 N CB 2.012 40.157 38.487 -0.570 0.000 1.294 470 N HN -0.112 nan 8.380 nan 0.000 0.497 471 I N 2.099 122.486 120.570 -0.305 0.000 2.337 471 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 471 I C -0.482 175.443 176.117 -0.320 0.000 1.046 471 I CA -0.318 60.879 61.300 -0.172 0.000 1.324 471 I CB -0.054 37.806 38.000 -0.234 0.000 1.409 471 I HN 0.273 nan 8.210 nan 0.000 0.494 472 Y N 6.799 127.101 120.300 0.004 0.000 2.334 472 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 472 Y C -0.018 175.886 175.900 0.007 0.000 1.130 472 Y CA -0.388 57.713 58.100 0.001 0.000 1.163 472 Y CB 1.054 39.550 38.460 0.061 0.000 1.207 472 Y HN 0.477 nan 8.280 nan 0.000 0.471 473 Y N 0.492 120.837 120.300 0.075 0.000 2.689 473 Y HA 0.808 5.358 4.550 -0.000 0.000 0.333 473 Y C -1.926 173.976 175.900 0.005 0.000 1.190 473 Y CA -2.086 55.999 58.100 -0.026 0.000 1.063 473 Y CB 1.613 40.019 38.460 -0.091 0.000 1.294 473 Y HN 0.545 nan 8.280 nan 0.000 0.466 474 I N 1.430 122.120 120.570 0.200 0.000 2.610 474 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 474 I C -1.382 174.819 176.117 0.140 0.000 1.163 474 I CA -0.379 60.981 61.300 0.099 0.000 1.044 474 I CB 2.262 40.339 38.000 0.128 0.000 1.251 474 I HN 0.889 nan 8.210 nan 0.000 0.424 475 T N 5.689 120.285 114.554 0.069 0.000 2.817 475 T HA 0.684 5.034 4.350 -0.000 0.000 0.293 475 T C 0.016 174.714 174.700 -0.003 0.000 0.964 475 T CA -0.195 61.920 62.100 0.025 0.000 1.085 475 T CB 1.153 70.035 68.868 0.023 0.000 0.921 475 T HN 0.814 nan 8.240 nan 0.000 0.502 476 G N 1.750 110.548 108.800 -0.003 0.000 2.692 476 G HA2 0.430 4.390 3.960 -0.000 0.000 0.291 476 G HA3 0.430 4.390 3.960 -0.000 0.000 0.291 476 G C -0.019 174.872 174.900 -0.015 0.000 1.423 476 G CA -0.695 44.396 45.100 -0.015 0.000 0.843 476 G HN 0.619 nan 8.290 nan 0.000 0.486 477 E N -0.800 119.390 120.200 -0.017 0.000 2.435 477 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 477 E C 0.916 177.505 176.600 -0.019 0.000 1.029 477 E CA 0.906 57.297 56.400 -0.015 0.000 0.865 477 E CB 0.307 29.999 29.700 -0.013 0.000 0.833 477 E HN 0.515 nan 8.360 nan 0.000 0.510 478 S N -1.080 114.602 115.700 -0.031 0.000 2.567 478 S HA 0.147 4.617 4.470 -0.000 0.000 0.270 478 S C 0.252 174.808 174.600 -0.074 0.000 1.152 478 S CA -0.961 57.217 58.200 -0.038 0.000 0.835 478 S CB 1.143 64.322 63.200 -0.035 0.000 1.115 478 S HN 0.032 nan 8.310 nan 0.000 0.459 479 L N 1.721 122.899 121.223 -0.075 0.000 2.027 479 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 479 L C 2.333 179.091 176.870 -0.186 0.000 1.074 479 L CA 2.437 57.190 54.840 -0.144 0.000 0.745 479 L CB -0.952 41.066 42.059 -0.068 0.000 0.898 479 L HN 1.091 nan 8.230 nan 0.000 0.433 480 K N -0.150 120.185 120.400 -0.108 0.000 2.103 480 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 480 K C 1.924 178.462 176.600 -0.104 0.000 1.048 480 K CA 1.391 57.622 56.287 -0.094 0.000 0.930 480 K CB -0.011 32.457 32.500 -0.053 0.000 0.716 480 K HN 0.455 nan 8.250 nan 0.000 0.444 481 A N 0.949 123.711 122.820 -0.096 0.000 1.821 481 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 481 A C 2.268 179.788 177.584 -0.106 0.000 1.214 481 A CA 1.969 53.960 52.037 -0.076 0.000 0.608 481 A CB -1.214 17.756 19.000 -0.050 0.000 0.862 481 A HN 0.251 nan 8.150 nan 0.000 0.448 482 V N -1.256 118.566 119.914 -0.153 0.000 2.278 482 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 482 V C 2.148 178.068 176.094 -0.290 0.000 1.062 482 V CA 2.821 65.010 62.300 -0.184 0.000 1.038 482 V CB -1.446 30.234 31.823 -0.238 0.000 0.646 482 V HN 0.689 nan 8.190 nan 0.000 0.447 483 E N 1.713 121.606 120.200 -0.511 0.000 2.301 483 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 483 E C 1.376 177.899 176.600 -0.129 0.000 1.017 483 E CA 1.763 57.888 56.400 -0.458 0.000 0.831 483 E CB -0.075 29.413 29.700 -0.354 0.000 0.742 483 E HN 0.909 nan 8.360 nan 0.000 0.491 484 K N -0.003 120.348 120.400 -0.080 0.000 3.084 484 K HA 0.241 4.561 4.320 -0.000 0.000 0.210 484 K C -0.433 176.179 176.600 0.019 0.000 1.137 484 K CA -0.278 56.001 56.287 -0.013 0.000 1.010 484 K CB 1.162 33.651 32.500 -0.019 0.000 0.806 484 K HN -0.154 nan 8.250 nan 0.000 0.460 485 S N 2.485 118.218 115.700 0.055 0.000 2.565 485 S HA 0.224 4.694 4.470 -0.000 0.000 0.274 485 S C -1.267 173.397 174.600 0.106 0.000 1.309 485 S CA -1.374 56.898 58.200 0.121 0.000 1.043 485 S CB 0.787 64.113 63.200 0.211 0.000 0.939 485 S HN 0.245 nan 8.310 nan 0.000 0.504 486 P HA 0.009 nan 4.420 nan 0.000 0.233 486 P C 0.868 178.098 177.300 -0.116 0.000 1.167 486 P CA 0.775 63.830 63.100 -0.075 0.000 0.770 486 P CB -0.059 31.537 31.700 -0.173 0.000 0.837 487 F N -0.214 119.744 119.950 0.013 0.000 2.365 487 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 487 F C 2.447 178.256 175.800 0.016 0.000 1.090 487 F CA 0.809 58.817 58.000 0.013 0.000 1.408 487 F CB -0.885 38.125 39.000 0.017 0.000 1.060 487 F HN -0.215 nan 8.300 nan 0.000 0.534 488 L N -0.435 120.908 121.223 0.199 0.000 2.005 488 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 488 L C 2.076 178.986 176.870 0.067 0.000 1.072 488 L CA 1.176 56.102 54.840 0.143 0.000 0.744 488 L CB -0.735 41.426 42.059 0.171 0.000 0.895 488 L HN -0.010 nan 8.230 nan 0.000 0.433 489 D N 0.455 120.877 120.400 0.037 0.000 2.370 489 D HA -0.347 4.293 4.640 -0.000 0.000 0.190 489 D C 2.113 178.400 176.300 -0.022 0.000 1.019 489 D CA 2.023 56.024 54.000 0.002 0.000 0.869 489 D CB -0.433 40.356 40.800 -0.019 0.000 0.944 489 D HN 0.406 nan 8.370 nan 0.000 0.456 490 A N 0.597 123.399 122.820 -0.029 0.000 1.903 490 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 490 A C 2.248 179.774 177.584 -0.097 0.000 1.191 490 A CA 1.469 53.472 52.037 -0.057 0.000 0.638 490 A CB -0.710 18.265 19.000 -0.041 0.000 0.823 490 A HN 0.216 nan 8.150 nan 0.000 0.451 491 L N -0.558 120.616 121.223 -0.082 0.000 2.017 491 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 491 L C 2.442 179.258 176.870 -0.090 0.000 1.073 491 L CA 2.296 57.062 54.840 -0.122 0.000 0.745 491 L CB -1.379 40.633 42.059 -0.078 0.000 0.894 491 L HN 0.474 nan 8.230 nan 0.000 0.432 492 K N -0.110 120.271 120.400 -0.031 0.000 2.057 492 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 492 K C 2.158 178.724 176.600 -0.056 0.000 1.049 492 K CA 1.380 57.658 56.287 -0.014 0.000 0.931 492 K CB -0.238 32.272 32.500 0.017 0.000 0.714 492 K HN 0.273 nan 8.250 nan 0.000 0.440 493 A N 1.873 124.649 122.820 -0.074 0.000 1.986 493 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 493 A C 1.555 179.055 177.584 -0.141 0.000 1.171 493 A CA 1.624 53.608 52.037 -0.088 0.000 0.640 493 A CB -0.226 18.724 19.000 -0.084 0.000 0.811 493 A HN 0.228 nan 8.150 nan 0.000 0.451 494 K N -1.129 119.124 120.400 -0.244 0.000 2.397 494 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 494 K C -0.003 176.353 176.600 -0.407 0.000 1.022 494 K CA 0.077 56.113 56.287 -0.419 0.000 1.141 494 K CB 0.055 32.091 32.500 -0.774 0.000 0.857 494 K HN 0.407 nan 8.250 nan 0.000 0.514 495 N N 1.586 120.188 118.700 -0.163 0.000 2.686 495 N HA -0.212 4.528 4.740 -0.000 0.000 0.261 495 N C -1.349 174.261 175.510 0.166 0.000 1.001 495 N CA 0.656 53.701 53.050 -0.008 0.000 0.764 495 N CB -1.251 37.250 38.487 0.024 0.000 0.898 495 N HN 0.248 nan 8.380 nan 0.000 0.544 496 F N -0.143 119.764 119.950 -0.070 0.000 2.480 496 F HA 0.280 4.807 4.527 -0.000 0.000 0.329 496 F C 1.074 176.864 175.800 -0.016 0.000 1.091 496 F CA -1.221 56.737 58.000 -0.070 0.000 0.972 496 F CB 1.367 40.264 39.000 -0.171 0.000 1.150 496 F HN 0.068 nan 8.300 nan 0.000 0.467 497 E N 1.849 122.168 120.200 0.199 0.000 2.343 497 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 497 E C -1.512 175.293 176.600 0.341 0.000 1.047 497 E CA -0.456 56.056 56.400 0.188 0.000 0.874 497 E CB 1.703 31.428 29.700 0.040 0.000 1.033 497 E HN 0.311 nan 8.360 nan 0.000 0.409 498 V N 5.265 125.264 119.914 0.142 0.000 2.531 498 V HA 0.279 4.399 4.120 -0.000 0.000 0.301 498 V C -0.132 175.811 176.094 -0.251 0.000 1.034 498 V CA -0.736 61.588 62.300 0.040 0.000 0.865 498 V CB 1.481 33.318 31.823 0.024 0.000 0.995 498 V HN 0.637 nan 8.190 nan 0.000 0.424 499 L N 4.580 125.706 121.223 -0.161 0.000 2.395 499 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 499 L C -0.663 176.095 176.870 -0.187 0.000 1.133 499 L CA -0.036 54.655 54.840 -0.248 0.000 0.812 499 L CB 0.686 42.617 42.059 -0.213 0.000 1.125 499 L HN 0.501 nan 8.230 nan 0.000 0.452 500 F N 3.570 123.522 119.950 0.002 0.000 2.308 500 F HA 0.337 4.864 4.527 -0.000 0.000 0.370 500 F C 0.031 175.786 175.800 -0.074 0.000 1.100 500 F CA -0.780 57.218 58.000 -0.005 0.000 1.108 500 F CB 0.757 39.789 39.000 0.053 0.000 1.293 500 F HN 0.205 nan 8.300 nan 0.000 0.478 501 L N 4.156 125.373 121.223 -0.009 0.000 2.356 501 L HA 0.167 4.507 4.340 -0.000 0.000 0.282 501 L C 1.132 177.999 176.870 -0.005 0.000 1.132 501 L CA -0.200 54.545 54.840 -0.160 0.000 0.923 501 L CB 0.466 42.239 42.059 -0.476 0.000 1.278 501 L HN 0.666 nan 8.230 nan 0.000 0.436 502 T N -2.964 111.635 114.554 0.075 0.000 3.144 502 T HA 0.067 4.417 4.350 -0.000 0.000 0.249 502 T C 0.199 174.917 174.700 0.030 0.000 1.089 502 T CA -0.375 61.752 62.100 0.046 0.000 0.989 502 T CB -0.040 68.860 68.868 0.053 0.000 0.992 502 T HN 0.409 nan 8.240 nan 0.000 0.540 503 D N 0.924 121.344 120.400 0.034 0.000 2.256 503 D HA 0.427 5.067 4.640 -0.000 0.000 0.246 503 D C -1.790 174.516 176.300 0.011 0.000 1.042 503 D CA -2.480 51.531 54.000 0.018 0.000 0.841 503 D CB 2.179 42.990 40.800 0.019 0.000 1.223 503 D HN -0.227 nan 8.370 nan 0.000 0.470 504 P HA -0.129 nan 4.420 nan 0.000 0.217 504 P C 1.032 178.365 177.300 0.056 0.000 1.148 504 P CA 1.158 64.271 63.100 0.020 0.000 0.834 504 P CB -0.095 31.613 31.700 0.013 0.000 0.783 505 I N -5.703 114.910 120.570 0.071 0.000 3.793 505 I HA 0.077 4.247 4.170 -0.000 0.000 0.315 505 I C 1.140 177.362 176.117 0.176 0.000 1.275 505 I CA 0.420 61.821 61.300 0.169 0.000 1.214 505 I CB -0.440 37.611 38.000 0.085 0.000 1.018 505 I HN -0.243 nan 8.210 nan 0.000 0.439 506 D N 2.347 122.778 120.400 0.053 0.000 2.106 506 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 506 D C 1.889 178.114 176.300 -0.125 0.000 0.988 506 D CA 1.833 55.796 54.000 -0.062 0.000 0.845 506 D CB -0.348 40.358 40.800 -0.157 0.000 0.990 506 D HN 0.472 nan 8.370 nan 0.000 0.448 507 E N -0.710 119.411 120.200 -0.131 0.000 2.082 507 E HA -0.313 4.037 4.350 -0.000 0.000 0.215 507 E C 2.209 178.860 176.600 0.085 0.000 1.048 507 E CA 1.462 57.818 56.400 -0.074 0.000 0.869 507 E CB -0.352 29.371 29.700 0.038 0.000 0.773 507 E HN 0.306 nan 8.360 nan 0.000 0.466 508 Y N 0.407 120.725 120.300 0.029 0.000 2.241 508 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 508 Y C 2.005 177.969 175.900 0.106 0.000 1.166 508 Y CA 1.492 59.597 58.100 0.009 0.000 1.203 508 Y CB -0.687 37.693 38.460 -0.133 0.000 0.977 508 Y HN 0.193 nan 8.280 nan 0.000 0.529 509 A N -0.575 122.412 122.820 0.278 0.000 1.902 509 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 509 A C 2.034 179.732 177.584 0.191 0.000 1.181 509 A CA 1.761 53.955 52.037 0.263 0.000 0.623 509 A CB -1.256 17.885 19.000 0.236 0.000 0.818 509 A HN 0.430 nan 8.150 nan 0.000 0.443 510 F N 0.962 120.807 119.950 -0.175 0.000 2.163 510 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 510 F C 2.932 178.629 175.800 -0.172 0.000 1.094 510 F CA 1.575 59.415 58.000 -0.266 0.000 1.290 510 F CB -1.133 37.508 39.000 -0.599 0.000 1.017 510 F HN 0.396 nan 8.300 nan 0.000 0.483 511 T N -2.968 111.625 114.554 0.064 0.000 2.995 511 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 511 T C 1.687 176.328 174.700 -0.098 0.000 1.091 511 T CA 0.699 62.809 62.100 0.015 0.000 1.128 511 T CB -0.175 68.728 68.868 0.057 0.000 0.891 511 T HN 0.134 nan 8.240 nan 0.000 0.492 512 Q N 0.181 119.855 119.800 -0.209 0.000 2.378 512 Q HA 0.273 4.613 4.340 -0.000 0.000 0.205 512 Q C 2.125 178.043 176.000 -0.137 0.000 0.954 512 Q CA 0.519 56.166 55.803 -0.261 0.000 0.901 512 Q CB -0.099 28.396 28.738 -0.405 0.000 0.981 512 Q HN 0.533 nan 8.270 nan 0.000 0.483 513 L N -0.394 120.766 121.223 -0.105 0.000 2.168 513 L HA -0.102 4.238 4.340 -0.000 0.000 0.203 513 L C 1.067 177.887 176.870 -0.083 0.000 1.078 513 L CA 0.797 55.580 54.840 -0.095 0.000 0.780 513 L CB 0.139 42.114 42.059 -0.139 0.000 0.939 513 L HN 0.144 nan 8.230 nan 0.000 0.451 514 K N -0.652 119.702 120.400 -0.077 0.000 8.623 514 K HA -0.282 4.038 4.320 -0.000 0.000 0.494 514 K C 0.265 176.826 176.600 -0.065 0.000 0.366 514 K CA 2.188 58.445 56.287 -0.050 0.000 1.954 514 K CB -1.004 31.472 32.500 -0.039 0.000 0.699 514 K HN 0.571 nan 8.250 nan 0.000 0.968 515 E N 0.177 120.338 120.200 -0.065 0.000 2.378 515 E HA 0.644 4.994 4.350 -0.000 0.000 0.265 515 E C -1.156 175.441 176.600 -0.005 0.000 0.932 515 E CA -0.999 55.371 56.400 -0.051 0.000 0.795 515 E CB 1.829 31.497 29.700 -0.053 0.000 1.296 515 E HN 0.125 nan 8.360 nan 0.000 0.438 516 F N 0.814 120.670 119.950 -0.158 0.000 2.617 516 F HA 0.262 4.789 4.527 -0.000 0.000 0.325 516 F C -0.793 174.948 175.800 -0.097 0.000 1.179 516 F CA -0.465 57.447 58.000 -0.147 0.000 0.965 516 F CB 1.295 40.174 39.000 -0.201 0.000 1.232 516 F HN 0.826 nan 8.300 nan 0.000 0.461 517 E N 4.182 123.998 120.200 -0.641 0.000 2.297 517 E HA -0.234 4.116 4.350 -0.000 0.000 0.228 517 E C 1.141 177.623 176.600 -0.197 0.000 1.213 517 E CA 0.926 57.060 56.400 -0.443 0.000 0.712 517 E CB -1.269 28.134 29.700 -0.495 0.000 1.202 517 E HN 1.349 nan 8.360 nan 0.000 0.376 518 G N -0.365 108.345 108.800 -0.149 0.000 2.220 518 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.269 518 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.269 518 G C 0.174 175.038 174.900 -0.060 0.000 0.977 518 G CA 0.894 45.940 45.100 -0.089 0.000 0.634 518 G HN 0.161 nan 8.290 nan 0.000 0.539 519 K N 1.484 121.857 120.400 -0.044 0.000 2.211 519 K HA 0.487 4.807 4.320 -0.000 0.000 0.275 519 K C 0.251 176.826 176.600 -0.042 0.000 1.024 519 K CA -0.291 55.978 56.287 -0.029 0.000 0.887 519 K CB 1.283 33.792 32.500 0.015 0.000 1.084 519 K HN 0.109 nan 8.250 nan 0.000 0.463 520 T N 3.035 117.547 114.554 -0.070 0.000 2.901 520 T HA 0.169 4.519 4.350 -0.000 0.000 0.301 520 T C 0.527 175.164 174.700 -0.106 0.000 1.012 520 T CA -0.248 61.806 62.100 -0.077 0.000 1.135 520 T CB 0.247 69.071 68.868 -0.073 0.000 0.936 520 T HN 0.241 nan 8.240 nan 0.000 0.539 521 L N 4.289 125.472 121.223 -0.067 0.000 2.283 521 L HA 0.387 4.727 4.340 -0.000 0.000 0.287 521 L C -0.400 176.541 176.870 0.118 0.000 1.073 521 L CA -0.568 54.275 54.840 0.006 0.000 0.822 521 L CB 0.708 42.742 42.059 -0.043 0.000 1.186 521 L HN 0.328 nan 8.230 nan 0.000 0.436 522 V N 2.433 122.323 119.914 -0.039 0.000 2.384 522 V HA 0.196 4.316 4.120 -0.000 0.000 0.287 522 V C -0.064 175.744 176.094 -0.477 0.000 1.020 522 V CA -0.758 61.435 62.300 -0.178 0.000 0.850 522 V CB 1.844 33.501 31.823 -0.276 0.000 0.987 522 V HN 0.572 nan 8.190 nan 0.000 0.436 523 D N 4.536 124.582 120.400 -0.590 0.000 2.339 523 D HA 0.132 4.772 4.640 -0.000 0.000 0.256 523 D C 1.272 177.358 176.300 -0.357 0.000 1.214 523 D CA -0.327 53.150 54.000 -0.872 0.000 0.877 523 D CB 1.260 41.777 40.800 -0.473 0.000 1.111 523 D HN 0.631 nan 8.370 nan 0.000 0.478 524 I N 1.367 121.776 120.570 -0.268 0.000 3.241 524 I HA -0.098 4.072 4.170 -0.000 0.000 0.280 524 I C 1.156 177.220 176.117 -0.090 0.000 1.320 524 I CA 0.740 62.014 61.300 -0.043 0.000 1.413 524 I CB -0.444 37.585 38.000 0.049 0.000 1.060 524 I HN 0.238 nan 8.210 nan 0.000 0.500 525 T N -2.849 111.513 114.554 -0.320 0.000 3.069 525 T HA 0.340 4.690 4.350 -0.000 0.000 0.252 525 T C 0.693 175.261 174.700 -0.219 0.000 1.053 525 T CA -0.309 61.431 62.100 -0.599 0.000 0.964 525 T CB 0.234 68.452 68.868 -1.083 0.000 1.005 525 T HN 0.400 nan 8.240 nan 0.000 0.532 526 K N 0.936 121.267 120.400 -0.115 0.000 1.884 526 K HA 0.600 4.920 4.320 -0.000 0.000 0.250 526 K C -1.138 175.466 176.600 0.007 0.000 1.009 526 K CA -0.875 55.389 56.287 -0.037 0.000 0.925 526 K CB 1.079 33.550 32.500 -0.048 0.000 1.839 526 K HN 0.334 nan 8.250 nan 0.000 0.735 527 D N 0.000 120.407 120.400 0.012 0.000 6.856 527 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 527 D CA 0.000 54.016 54.000 0.027 0.000 0.868 527 D CB 0.000 40.827 40.800 0.045 0.000 0.688 527 D HN 0.000 nan 8.370 nan 0.000 0.683