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 3pcd_1_P DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPHPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.298 177.300 -0.004 0.000 1.155 301 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 302 A N 0.258 123.074 122.820 -0.007 0.000 2.466 302 A HA 0.570 4.892 4.320 0.002 0.000 0.238 302 A C 0.385 177.972 177.584 0.004 0.000 1.074 302 A CA 0.892 52.928 52.037 -0.002 0.000 0.774 302 A CB -0.231 18.765 19.000 -0.006 0.000 1.015 302 A HN 1.000 nan 8.150 nan 0.000 0.498 303 Q N 0.392 120.198 119.800 0.010 0.000 2.394 303 Q HA 0.527 4.868 4.340 0.002 0.000 0.273 303 Q C -0.879 175.134 176.000 0.021 0.000 1.089 303 Q CA -0.273 55.536 55.803 0.011 0.000 0.812 303 Q CB 1.226 29.966 28.738 0.004 0.000 1.353 303 Q HN 0.907 nan 8.270 nan 0.000 0.438 304 D N 0.588 121.001 120.400 0.020 0.000 2.402 304 D HA 0.208 4.849 4.640 0.002 0.000 0.235 304 D C 0.288 176.595 176.300 0.011 0.000 1.226 304 D CA 0.320 54.337 54.000 0.030 0.000 0.918 304 D CB 0.259 41.075 40.800 0.027 0.000 1.043 304 D HN 0.648 nan 8.370 nan 0.000 0.506 305 N N 0.789 119.494 118.700 0.008 0.000 2.143 305 N HA 0.127 4.868 4.740 0.002 0.000 0.222 305 N C -0.814 174.655 175.510 -0.067 0.000 1.264 305 N CA -0.503 52.531 53.050 -0.027 0.000 0.897 305 N CB 0.928 39.401 38.487 -0.024 0.000 1.092 305 N HN 0.049 nan 8.380 nan 0.000 0.516 306 S N -0.287 115.375 115.700 -0.063 0.000 2.627 306 S HA 0.619 5.090 4.470 0.002 0.000 0.283 306 S C -1.086 173.402 174.600 -0.187 0.000 1.127 306 S CA -0.915 57.167 58.200 -0.196 0.000 0.863 306 S CB 2.084 65.089 63.200 -0.324 0.000 1.121 306 S HN 0.036 nan 8.310 nan 0.000 0.479 307 R N 0.519 120.811 120.500 -0.347 0.000 2.740 307 R HA 0.595 4.936 4.340 0.002 0.000 0.282 307 R C -1.683 174.331 176.300 -0.477 0.000 0.969 307 R CA -0.525 55.448 56.100 -0.212 0.000 0.918 307 R CB 0.957 31.180 30.300 -0.128 0.000 1.175 307 R HN 0.545 nan 8.270 nan 0.000 0.464 308 F N 0.319 120.285 119.950 0.027 0.000 2.469 308 F HA 0.320 4.848 4.527 0.002 0.000 0.332 308 F C 0.644 176.469 175.800 0.043 0.000 1.103 308 F CA -1.018 57.009 58.000 0.045 0.000 0.979 308 F CB 1.490 40.512 39.000 0.036 0.000 1.137 308 F HN 0.015 nan 8.300 nan 0.000 0.463 309 V N 4.901 124.907 119.914 0.152 0.000 2.694 309 V HA -0.085 4.037 4.120 0.002 0.000 0.306 309 V C 0.635 176.792 176.094 0.105 0.000 1.054 309 V CA -0.251 62.101 62.300 0.087 0.000 1.161 309 V CB -0.202 31.623 31.823 0.003 0.000 0.916 309 V HN 0.343 nan 8.190 nan 0.000 0.490 310 I N 5.004 125.622 120.570 0.080 0.000 2.752 310 I HA 0.080 4.251 4.170 0.002 0.000 0.287 310 I C 1.103 177.265 176.117 0.075 0.000 1.188 310 I CA 0.349 61.696 61.300 0.078 0.000 1.427 310 I CB -0.312 37.725 38.000 0.062 0.000 1.365 310 I HN 0.626 nan 8.210 nan 0.000 0.585 311 R N 3.154 123.707 120.500 0.088 0.000 2.590 311 R HA 0.022 4.364 4.340 0.002 0.000 0.274 311 R C -0.219 176.168 176.300 0.144 0.000 1.061 311 R CA -0.318 55.859 56.100 0.128 0.000 1.081 311 R CB 0.348 30.707 30.300 0.098 0.000 0.984 311 R HN 0.466 nan 8.270 nan 0.000 0.448 312 D N 2.383 122.904 120.400 0.202 0.000 2.456 312 D HA 0.076 4.717 4.640 0.002 0.000 0.219 312 D C 0.397 176.889 176.300 0.319 0.000 1.126 312 D CA -0.202 53.912 54.000 0.190 0.000 0.890 312 D CB 0.562 41.426 40.800 0.106 0.000 1.025 312 D HN 0.329 nan 8.370 nan 0.000 0.511 313 R N 2.391 123.032 120.500 0.235 0.000 2.323 313 R HA 0.099 4.441 4.340 0.002 0.000 0.198 313 R C 0.822 177.234 176.300 0.187 0.000 0.988 313 R CA 0.183 56.414 56.100 0.218 0.000 1.041 313 R CB 0.276 30.652 30.300 0.128 0.000 0.926 313 R HN 0.328 nan 8.270 nan 0.000 0.476 314 N N -0.758 118.057 118.700 0.193 0.000 2.282 314 N HA -0.074 4.667 4.740 0.002 0.000 0.185 314 N C 0.764 176.392 175.510 0.197 0.000 1.099 314 N CA 0.311 53.455 53.050 0.157 0.000 0.878 314 N CB 0.308 38.872 38.487 0.128 0.000 0.993 314 N HN 0.394 nan 8.380 nan 0.000 0.481 315 W N 1.790 123.099 121.300 0.016 0.000 2.580 315 W HA 0.048 4.708 4.660 0.000 0.000 0.287 315 W C 0.414 176.870 176.519 -0.106 0.000 1.175 315 W CA 0.590 57.896 57.345 -0.066 0.000 1.409 315 W CB -0.120 29.266 29.460 -0.122 0.000 1.101 315 W HN -0.033 nan 8.180 nan 0.000 0.558 316 H N 1.673 120.825 119.070 0.137 0.000 2.757 316 H HA 0.085 4.643 4.556 0.003 0.000 0.370 316 H C -1.763 173.560 175.328 -0.008 0.000 1.172 316 H CA -0.596 55.474 56.048 0.036 0.000 1.426 316 H CB -0.011 29.810 29.762 0.099 0.000 1.438 316 H HN -0.116 nan 8.280 nan 0.000 0.612 317 P HA 0.028 nan 4.420 nan 0.000 0.272 317 P C 0.039 177.395 177.300 0.094 0.000 1.223 317 P CA -0.360 62.776 63.100 0.061 0.000 0.784 317 P CB 1.134 32.872 31.700 0.063 0.000 0.923 318 K N 1.086 121.528 120.400 0.071 0.000 2.102 318 K HA 0.324 4.645 4.320 0.002 0.000 0.244 318 K C 1.518 178.158 176.600 0.068 0.000 1.021 318 K CA -0.411 55.916 56.287 0.068 0.000 0.913 318 K CB 0.197 32.729 32.500 0.053 0.000 1.062 318 K HN 0.434 nan 8.250 nan 0.000 0.485 319 A N 0.875 123.727 122.820 0.054 0.000 1.873 319 A HA -0.090 4.231 4.320 0.002 0.000 0.215 319 A C 0.791 178.398 177.584 0.039 0.000 1.186 319 A CA 1.025 53.089 52.037 0.045 0.000 0.616 319 A CB -0.197 18.820 19.000 0.028 0.000 0.823 319 A HN 0.423 nan 8.150 nan 0.000 0.442 320 L N 1.718 122.961 121.223 0.033 0.000 2.255 320 L HA 0.491 4.832 4.340 0.002 0.000 0.289 320 L C -0.253 176.642 176.870 0.041 0.000 1.046 320 L CA 0.683 55.537 54.840 0.024 0.000 0.816 320 L CB 1.048 43.115 42.059 0.013 0.000 1.197 320 L HN 0.228 nan 8.230 nan 0.000 0.427 321 T N 2.920 117.509 114.554 0.058 0.000 3.296 321 T HA 0.359 4.710 4.350 0.002 0.000 0.333 321 T C -1.918 172.840 174.700 0.096 0.000 1.280 321 T CA -1.183 60.969 62.100 0.086 0.000 1.558 321 T CB 0.763 69.711 68.868 0.133 0.000 0.929 321 T HN 0.443 nan 8.240 nan 0.000 0.596 322 P HA -0.158 nan 4.420 nan 0.000 0.218 322 P C 0.839 178.173 177.300 0.056 0.000 1.146 322 P CA 1.195 64.317 63.100 0.037 0.000 0.820 322 P CB 0.202 31.911 31.700 0.016 0.000 0.778 323 D N -1.957 118.490 120.400 0.079 0.000 2.264 323 D HA -0.144 4.498 4.640 0.002 0.000 0.208 323 D C 0.603 176.998 176.300 0.158 0.000 0.966 323 D CA 0.838 54.884 54.000 0.078 0.000 0.864 323 D CB -0.543 40.291 40.800 0.056 0.000 0.933 323 D HN 0.262 nan 8.370 nan 0.000 0.499 324 Y N 2.458 122.787 120.300 0.048 0.000 2.751 324 Y HA 0.188 4.740 4.550 0.002 0.000 0.333 324 Y C 1.063 177.007 175.900 0.074 0.000 1.122 324 Y CA -1.234 56.936 58.100 0.117 0.000 1.367 324 Y CB -0.337 38.206 38.460 0.139 0.000 1.242 324 Y HN -0.262 nan 8.280 nan 0.000 0.505 325 K N 1.251 121.714 120.400 0.104 0.000 2.107 325 K HA -0.195 4.126 4.320 0.002 0.000 0.211 325 K C 1.477 177.988 176.600 -0.148 0.000 1.049 325 K CA 2.267 58.534 56.287 -0.035 0.000 0.927 325 K CB -0.069 32.414 32.500 -0.028 0.000 0.714 325 K HN 0.507 nan 8.250 nan 0.000 0.452 326 T N 0.619 115.011 114.554 -0.270 0.000 3.007 326 T HA -0.100 4.252 4.350 0.002 0.000 0.270 326 T C 1.940 176.427 174.700 -0.354 0.000 1.107 326 T CA 1.365 63.293 62.100 -0.287 0.000 1.118 326 T CB -0.173 68.527 68.868 -0.280 0.000 0.889 326 T HN 0.388 nan 8.240 nan 0.000 0.506 327 S N 0.981 116.385 115.700 -0.493 0.000 2.481 327 S HA 0.036 4.507 4.470 0.002 0.000 0.231 327 S C 1.945 176.462 174.600 -0.138 0.000 0.996 327 S CA 0.231 58.249 58.200 -0.303 0.000 0.942 327 S CB -0.671 62.378 63.200 -0.252 0.000 0.768 327 S HN 0.521 nan 8.310 nan 0.000 0.520 328 I N 1.822 122.323 120.570 -0.115 0.000 2.202 328 I HA -0.059 4.112 4.170 0.002 0.000 0.242 328 I C 2.808 178.893 176.117 -0.053 0.000 1.091 328 I CA 1.400 62.662 61.300 -0.063 0.000 1.368 328 I CB -0.401 37.569 38.000 -0.049 0.000 1.058 328 I HN 0.464 nan 8.210 nan 0.000 0.410 329 A N 0.210 122.992 122.820 -0.063 0.000 2.275 329 A HA 0.143 4.464 4.320 0.002 0.000 0.212 329 A C 1.640 179.197 177.584 -0.045 0.000 1.201 329 A CA 0.124 52.133 52.037 -0.046 0.000 0.843 329 A CB -0.195 18.781 19.000 -0.040 0.000 0.873 329 A HN 0.326 nan 8.150 nan 0.000 0.492 330 R N 0.528 120.993 120.500 -0.059 0.000 2.652 330 R HA 0.180 4.521 4.340 0.002 0.000 0.372 330 R C -0.586 175.693 176.300 -0.035 0.000 1.104 330 R CA 0.374 56.445 56.100 -0.048 0.000 1.072 330 R CB 0.483 30.747 30.300 -0.060 0.000 1.367 330 R HN 0.417 nan 8.270 nan 0.000 0.577 331 S N 0.418 116.102 115.700 -0.028 0.000 2.519 331 S HA 0.536 5.007 4.470 0.002 0.000 0.309 331 S C -2.459 172.136 174.600 -0.007 0.000 1.100 331 S CA -1.723 56.470 58.200 -0.013 0.000 1.059 331 S CB 1.954 65.147 63.200 -0.011 0.000 1.008 331 S HN -0.081 nan 8.310 nan 0.000 0.478 332 P HA 0.278 nan 4.420 nan 0.000 0.268 332 P C 0.305 177.606 177.300 0.002 0.000 1.205 332 P CA -0.497 62.603 63.100 0.000 0.000 0.771 332 P CB 0.611 32.313 31.700 0.004 0.000 0.858 333 R N 0.416 120.917 120.500 0.001 0.000 2.189 333 R HA 0.078 4.419 4.340 0.002 0.000 0.203 333 R C 0.743 177.046 176.300 0.005 0.000 1.012 333 R CA 0.543 56.644 56.100 0.003 0.000 1.015 333 R CB 0.091 30.392 30.300 0.001 0.000 0.938 333 R HN 0.587 nan 8.270 nan 0.000 0.472 334 Q N 0.432 120.235 119.800 0.006 0.000 2.260 334 Q HA 0.396 4.737 4.340 0.002 0.000 0.238 334 Q C -0.276 175.730 176.000 0.010 0.000 0.948 334 Q CA -0.288 55.519 55.803 0.007 0.000 0.895 334 Q CB 1.124 29.866 28.738 0.006 0.000 1.218 334 Q HN 0.067 nan 8.270 nan 0.000 0.470 335 A N 1.920 124.747 122.820 0.011 0.000 2.386 335 A HA 0.319 4.641 4.320 0.002 0.000 0.248 335 A C 0.118 177.711 177.584 0.014 0.000 1.082 335 A CA -0.402 51.643 52.037 0.014 0.000 0.789 335 A CB 0.071 19.080 19.000 0.015 0.000 1.025 335 A HN 0.669 nan 8.150 nan 0.000 0.490 336 L N 1.338 122.570 121.223 0.016 0.000 2.467 336 L HA 0.193 4.534 4.340 0.002 0.000 0.270 336 L C -0.194 176.686 176.870 0.016 0.000 1.205 336 L CA -0.362 54.487 54.840 0.015 0.000 0.828 336 L CB 0.514 42.583 42.059 0.016 0.000 1.101 336 L HN 0.391 nan 8.230 nan 0.000 0.479 337 V N 1.918 121.841 119.914 0.014 0.000 2.350 337 V HA 0.150 4.271 4.120 0.002 0.000 0.276 337 V C 0.217 176.322 176.094 0.017 0.000 1.028 337 V CA -0.371 61.938 62.300 0.015 0.000 0.860 337 V CB 1.361 33.191 31.823 0.013 0.000 0.990 337 V HN 0.801 nan 8.190 nan 0.000 0.453 338 S N 6.826 122.538 115.700 0.020 0.000 2.549 338 S HA 0.605 5.077 4.470 0.002 0.000 0.279 338 S C -0.098 174.516 174.600 0.023 0.000 1.321 338 S CA -0.271 57.944 58.200 0.024 0.000 1.054 338 S CB 0.428 63.644 63.200 0.027 0.000 0.899 338 S HN 0.694 nan 8.310 nan 0.000 0.497 339 I N 0.133 120.718 120.570 0.025 0.000 2.828 339 I HA 0.681 4.853 4.170 0.002 0.000 0.302 339 I C -2.536 173.600 176.117 0.032 0.000 1.101 339 I CA -2.642 58.674 61.300 0.026 0.000 1.031 339 I CB 1.526 39.539 38.000 0.021 0.000 1.231 339 I HN 0.346 nan 8.210 nan 0.000 0.427 340 P HA 0.234 nan 4.420 nan 0.000 0.272 340 P C -1.271 176.056 177.300 0.045 0.000 1.230 340 P CA -0.210 62.914 63.100 0.041 0.000 0.788 340 P CB 0.666 32.389 31.700 0.037 0.000 0.949 341 Q N 0.559 120.394 119.800 0.057 0.000 2.288 341 Q HA 0.439 4.780 4.340 0.002 0.000 0.254 341 Q C 0.402 176.436 176.000 0.057 0.000 0.932 341 Q CA -0.315 55.529 55.803 0.069 0.000 0.902 341 Q CB 0.892 29.698 28.738 0.112 0.000 1.203 341 Q HN 0.619 nan 8.270 nan 0.000 0.415 342 S N 1.006 116.737 115.700 0.052 0.000 2.811 342 S HA 0.393 4.864 4.470 0.002 0.000 0.311 342 S C 0.615 175.242 174.600 0.045 0.000 1.152 342 S CA -0.882 57.343 58.200 0.041 0.000 0.864 342 S CB 0.567 63.784 63.200 0.029 0.000 1.226 342 S HN 0.748 nan 8.310 nan 0.000 0.541 343 I N 1.337 121.928 120.570 0.034 0.000 2.335 343 I HA -0.162 4.009 4.170 0.002 0.000 0.251 343 I C 2.167 178.298 176.117 0.024 0.000 1.129 343 I CA 1.635 62.954 61.300 0.032 0.000 1.402 343 I CB -0.369 37.643 38.000 0.020 0.000 1.069 343 I HN 0.739 nan 8.210 nan 0.000 0.424 344 S N 0.458 116.168 115.700 0.017 0.000 2.370 344 S HA -0.210 4.261 4.470 0.002 0.000 0.226 344 S C 1.676 176.277 174.600 0.001 0.000 1.033 344 S CA 1.822 60.026 58.200 0.007 0.000 1.011 344 S CB -0.225 62.979 63.200 0.006 0.000 0.852 344 S HN 0.532 nan 8.310 nan 0.000 0.457 345 E N 0.069 120.275 120.200 0.009 0.000 2.364 345 E HA 0.045 4.396 4.350 0.002 0.000 0.196 345 E C 1.946 178.533 176.600 -0.022 0.000 0.990 345 E CA 0.888 57.283 56.400 -0.008 0.000 0.886 345 E CB -0.167 29.537 29.700 0.007 0.000 0.866 345 E HN 0.611 nan 8.360 nan 0.000 0.493 346 T N -1.851 112.732 114.554 0.049 0.000 3.122 346 T HA 0.118 4.469 4.350 0.002 0.000 0.250 346 T C 0.712 175.476 174.700 0.107 0.000 1.067 346 T CA 0.115 62.304 62.100 0.148 0.000 0.966 346 T CB -0.340 68.713 68.868 0.308 0.000 1.002 346 T HN 0.104 nan 8.240 nan 0.000 0.542 347 T N -2.020 112.547 114.554 0.021 0.000 2.926 347 T HA 0.825 5.177 4.350 0.002 0.000 0.289 347 T C -0.020 174.657 174.700 -0.039 0.000 1.054 347 T CA -0.522 61.583 62.100 0.008 0.000 1.015 347 T CB 1.941 70.814 68.868 0.008 0.000 1.167 347 T HN 0.509 nan 8.240 nan 0.000 0.526 348 G N 0.420 109.193 108.800 -0.046 0.000 2.559 348 G HA2 0.661 4.622 3.960 0.002 0.000 0.291 348 G HA3 0.661 4.622 3.960 0.002 0.000 0.291 348 G C -3.092 171.732 174.900 -0.126 0.000 1.424 348 G CA -1.122 43.936 45.100 -0.071 0.000 0.786 348 G HN 0.801 nan 8.290 nan 0.000 0.485 349 P HA 0.252 nan 4.420 nan 0.000 0.272 349 P C -1.082 175.909 177.300 -0.515 0.000 1.223 349 P CA -0.437 62.387 63.100 -0.460 0.000 0.784 349 P CB 1.115 32.364 31.700 -0.752 0.000 0.923 350 N N 1.394 119.786 118.700 -0.514 0.000 2.399 350 N HA 0.188 4.929 4.740 0.002 0.000 0.280 350 N C -0.773 174.518 175.510 -0.363 0.000 1.008 350 N CA -0.480 52.386 53.050 -0.306 0.000 0.894 350 N CB 0.524 38.920 38.487 -0.152 0.000 1.273 350 N HN 0.143 nan 8.380 nan 0.000 0.486 351 F N 1.387 121.346 119.950 0.015 0.000 2.645 351 F HA 0.229 4.758 4.527 0.002 0.000 0.300 351 F C 2.034 177.860 175.800 0.042 0.000 1.115 351 F CA -0.278 57.746 58.000 0.041 0.000 1.355 351 F CB 0.223 39.286 39.000 0.106 0.000 1.026 351 F HN 0.414 nan 8.300 nan 0.000 0.536 352 S N -0.806 114.908 115.700 0.023 0.000 2.402 352 S HA -0.237 4.234 4.470 0.002 0.000 0.233 352 S C 1.304 175.813 174.600 -0.151 0.000 1.030 352 S CA 1.518 59.654 58.200 -0.107 0.000 1.003 352 S CB -0.542 62.458 63.200 -0.333 0.000 0.813 352 S HN 0.599 nan 8.310 nan 0.000 0.477 353 H N -0.615 118.528 119.070 0.122 0.000 2.529 353 H HA 0.344 4.901 4.556 0.002 0.000 0.277 353 H C 0.096 175.437 175.328 0.021 0.000 1.004 353 H CA -0.671 55.418 56.048 0.069 0.000 1.167 353 H CB 0.165 29.947 29.762 0.033 0.000 1.445 353 H HN 0.159 nan 8.280 nan 0.000 0.554 354 L N 1.558 122.814 121.223 0.056 0.000 2.456 354 L HA 0.221 4.562 4.340 0.002 0.000 0.272 354 L C 0.853 177.522 176.870 -0.336 0.000 1.189 354 L CA 0.053 54.769 54.840 -0.206 0.000 0.846 354 L CB 0.664 42.476 42.059 -0.411 0.000 1.111 354 L HN 0.132 nan 8.230 nan 0.000 0.475 355 G N 4.888 113.529 108.800 -0.264 0.000 2.457 355 G HA2 0.365 4.327 3.960 0.002 0.000 0.316 355 G HA3 0.365 4.327 3.960 0.002 0.000 0.316 355 G C -0.734 174.044 174.900 -0.204 0.000 1.030 355 G CA -0.388 44.633 45.100 -0.132 0.000 1.073 355 G HN 0.436 nan 8.290 nan 0.000 0.430 356 F N 1.636 121.607 119.950 0.035 0.000 2.384 356 F HA 0.493 5.021 4.527 0.002 0.000 0.338 356 F C 1.297 177.106 175.800 0.016 0.000 1.103 356 F CA -0.366 57.651 58.000 0.028 0.000 1.157 356 F CB 1.443 40.457 39.000 0.023 0.000 1.167 356 F HN 0.502 nan 8.300 nan 0.000 0.529 357 G N 0.654 109.571 108.800 0.194 0.000 2.569 357 G HA2 0.377 4.338 3.960 0.002 0.000 0.249 357 G HA3 0.377 4.338 3.960 0.002 0.000 0.249 357 G C 0.781 175.723 174.900 0.070 0.000 1.216 357 G CA -0.172 44.984 45.100 0.093 0.000 0.845 357 G HN 0.923 nan 8.290 nan 0.000 0.568 358 A N 0.262 123.029 122.820 -0.087 0.000 1.978 358 A HA -0.075 4.246 4.320 0.002 0.000 0.220 358 A C 1.456 178.909 177.584 -0.217 0.000 1.170 358 A CA 1.349 53.246 52.037 -0.233 0.000 0.636 358 A CB -0.314 18.412 19.000 -0.457 0.000 0.810 358 A HN 0.656 nan 8.150 nan 0.000 0.448 359 H N -1.176 118.009 119.070 0.191 0.000 2.475 359 H HA 0.164 4.721 4.556 0.002 0.000 0.276 359 H C 0.147 175.589 175.328 0.191 0.000 1.126 359 H CA -0.219 55.917 56.048 0.148 0.000 1.023 359 H CB 0.020 29.822 29.762 0.066 0.000 1.669 359 H HN 0.382 nan 8.280 nan 0.000 0.573 360 D N 0.476 121.097 120.400 0.368 0.000 2.149 360 D HA -0.144 4.498 4.640 0.002 0.000 0.198 360 D C 1.815 178.354 176.300 0.397 0.000 0.990 360 D CA 1.361 55.564 54.000 0.340 0.000 0.839 360 D CB -0.058 40.951 40.800 0.349 0.000 0.948 360 D HN 0.770 nan 8.370 nan 0.000 0.460 361 H N -2.455 116.752 119.070 0.229 0.000 2.551 361 H HA 0.245 4.802 4.556 0.002 0.000 0.271 361 H C -0.328 175.205 175.328 0.342 0.000 0.984 361 H CA -0.311 55.930 56.048 0.321 0.000 1.164 361 H CB 0.309 30.077 29.762 0.009 0.000 1.437 361 H HN -0.184 nan 8.280 nan 0.000 0.550 362 D N 1.009 121.310 120.400 -0.166 0.000 2.446 362 D HA 0.086 4.727 4.640 0.002 0.000 0.251 362 D C 0.329 176.648 176.300 0.031 0.000 1.137 362 D CA -0.675 53.241 54.000 -0.140 0.000 0.890 362 D CB 1.059 41.679 40.800 -0.300 0.000 1.071 362 D HN 0.183 nan 8.370 nan 0.000 0.528 363 L N 3.140 124.422 121.223 0.097 0.000 2.551 363 L HA 0.010 4.352 4.340 0.002 0.000 0.228 363 L C 1.859 178.836 176.870 0.178 0.000 1.153 363 L CA 0.516 55.419 54.840 0.105 0.000 0.851 363 L CB -0.251 41.875 42.059 0.111 0.000 0.959 363 L HN 0.454 nan 8.230 nan 0.000 0.451 364 L N -1.477 119.826 121.223 0.133 0.000 2.270 364 L HA 0.005 4.347 4.340 0.002 0.000 0.210 364 L C 1.836 178.741 176.870 0.058 0.000 1.104 364 L CA 1.484 56.395 54.840 0.118 0.000 0.804 364 L CB -0.185 41.916 42.059 0.071 0.000 0.937 364 L HN 0.198 nan 8.230 nan 0.000 0.450 365 L N -0.873 120.344 121.223 -0.010 0.000 2.642 365 L HA 0.120 4.461 4.340 0.002 0.000 0.233 365 L C 1.441 178.282 176.870 -0.048 0.000 1.077 365 L CA 0.228 55.004 54.840 -0.108 0.000 0.879 365 L CB -0.234 41.605 42.059 -0.367 0.000 1.151 365 L HN 0.338 nan 8.230 nan 0.000 0.495 366 N N 0.276 119.007 118.700 0.052 0.000 2.521 366 N HA -0.095 4.646 4.740 0.002 0.000 0.188 366 N C 0.199 175.790 175.510 0.134 0.000 1.146 366 N CA 0.325 53.445 53.050 0.117 0.000 0.893 366 N CB 0.016 38.595 38.487 0.154 0.000 0.975 366 N HN 0.203 nan 8.380 nan 0.000 0.451 372 L N 1.674 122.921 121.223 0.040 0.000 2.322 372 L HA 0.644 4.985 4.340 0.002 0.000 0.279 372 L C -1.877 175.026 176.870 0.056 0.000 1.036 372 L CA -2.093 52.775 54.840 0.047 0.000 0.807 372 L CB 1.128 43.202 42.059 0.025 0.000 1.226 372 L HN 0.290 nan 8.230 nan 0.000 0.433 373 P HA 0.253 nan 4.420 nan 0.000 0.272 373 P C -0.545 176.737 177.300 -0.030 0.000 1.223 373 P CA -0.117 63.013 63.100 0.050 0.000 0.784 373 P CB 0.534 32.280 31.700 0.078 0.000 0.923 374 I N 1.140 121.671 120.570 -0.066 0.000 2.396 374 I HA 0.613 4.785 4.170 0.002 0.000 0.292 374 I C 0.988 177.021 176.117 -0.141 0.000 0.999 374 I CA 0.548 61.800 61.300 -0.080 0.000 1.310 374 I CB 0.743 38.707 38.000 -0.059 0.000 1.404 374 I HN 0.594 nan 8.210 nan 0.000 0.496 375 G N 4.533 113.262 108.800 -0.119 0.000 2.359 375 G HA2 -0.008 3.953 3.960 0.002 0.000 0.314 375 G HA3 -0.008 3.953 3.960 0.002 0.000 0.314 375 G C -1.390 173.443 174.900 -0.112 0.000 1.364 375 G CA -1.010 44.002 45.100 -0.147 0.000 0.978 375 G HN 0.552 nan 8.290 nan 0.000 0.615 376 E N 0.724 120.854 120.200 -0.116 0.000 2.265 376 E HA 0.301 4.652 4.350 0.002 0.000 0.272 376 E C 0.464 177.034 176.600 -0.051 0.000 1.067 376 E CA -0.027 56.328 56.400 -0.075 0.000 0.900 376 E CB 0.708 30.361 29.700 -0.079 0.000 1.017 376 E HN 0.378 nan 8.360 nan 0.000 0.431 377 R N 3.576 124.066 120.500 -0.017 0.000 2.347 377 R HA 0.355 4.696 4.340 0.002 0.000 0.304 377 R C 0.192 176.526 176.300 0.058 0.000 1.072 377 R CA 0.068 56.178 56.100 0.017 0.000 0.980 377 R CB 0.042 30.353 30.300 0.018 0.000 0.986 377 R HN 0.540 nan 8.270 nan 0.000 0.448 378 I N -0.957 119.671 120.570 0.097 0.000 3.006 378 I HA 0.531 4.703 4.170 0.002 0.000 0.306 378 I C -0.931 175.301 176.117 0.191 0.000 1.250 378 I CA -1.274 60.126 61.300 0.167 0.000 0.996 378 I CB 2.095 40.252 38.000 0.262 0.000 1.261 378 I HN 0.393 nan 8.210 nan 0.000 0.442 379 I N 3.729 124.426 120.570 0.212 0.000 2.404 379 I HA 0.511 4.682 4.170 0.002 0.000 0.293 379 I C -0.806 175.492 176.117 0.301 0.000 0.992 379 I CA -1.057 60.377 61.300 0.224 0.000 1.149 379 I CB 2.111 40.199 38.000 0.147 0.000 1.315 379 I HN 0.300 nan 8.210 nan 0.000 0.446 380 V N 5.836 125.971 119.914 0.368 0.000 2.409 380 V HA 0.804 4.925 4.120 0.002 0.000 0.291 380 V C 0.005 176.319 176.094 0.367 0.000 1.020 380 V CA -0.307 62.252 62.300 0.431 0.000 0.848 380 V CB 1.294 33.431 31.823 0.522 0.000 0.990 380 V HN 0.851 nan 8.190 nan 0.000 0.430 381 A N 3.558 126.472 122.820 0.157 0.000 2.527 381 A HA 1.088 5.409 4.320 0.002 0.000 0.293 381 A C -0.021 177.390 177.584 -0.287 0.000 1.117 381 A CA -0.088 51.828 52.037 -0.201 0.000 0.723 381 A CB 2.239 21.185 19.000 -0.091 0.000 1.313 381 A HN 1.544 nan 8.150 nan 0.000 0.411 382 G N -0.399 108.030 108.800 -0.618 0.000 2.317 382 G HA2 0.514 4.475 3.960 0.002 0.000 0.293 382 G HA3 0.514 4.475 3.960 0.002 0.000 0.293 382 G C -1.623 173.180 174.900 -0.163 0.000 1.287 382 G CA -0.713 44.257 45.100 -0.217 0.000 0.850 382 G HN 0.757 nan 8.290 nan 0.000 0.515 383 R N -0.900 119.570 120.500 -0.049 0.000 2.750 383 R HA 0.673 5.014 4.340 0.002 0.000 0.281 383 R C -1.262 175.010 176.300 -0.046 0.000 0.972 383 R CA -0.644 55.333 56.100 -0.205 0.000 0.912 383 R CB 2.372 32.391 30.300 -0.468 0.000 1.187 383 R HN 0.394 nan 8.270 nan 0.000 0.464 384 V N 4.917 124.806 119.914 -0.042 0.000 2.347 384 V HA 0.368 4.489 4.120 0.002 0.000 0.280 384 V C 0.082 176.145 176.094 -0.052 0.000 1.021 384 V CA -0.497 61.795 62.300 -0.014 0.000 0.847 384 V CB 1.201 33.049 31.823 0.042 0.000 0.990 384 V HN 0.577 nan 8.190 nan 0.000 0.444 385 V N 1.759 121.645 119.914 -0.047 0.000 3.126 385 V HA 0.856 4.977 4.120 0.002 0.000 0.314 385 V C -0.585 175.510 176.094 0.002 0.000 1.138 385 V CA -0.821 61.462 62.300 -0.029 0.000 1.034 385 V CB 2.273 34.068 31.823 -0.046 0.000 1.075 385 V HN 0.763 nan 8.190 nan 0.000 0.442 386 D N 0.360 120.778 120.400 0.030 0.000 2.529 386 D HA 0.284 4.925 4.640 0.002 0.000 0.273 386 D C 0.792 177.083 176.300 -0.014 0.000 1.197 386 D CA -0.297 53.733 54.000 0.049 0.000 1.070 386 D CB 1.027 41.901 40.800 0.123 0.000 1.134 386 D HN 0.617 nan 8.370 nan 0.000 0.590 387 Q N -1.416 118.329 119.800 -0.092 0.000 2.226 387 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 387 Q C 1.070 176.887 176.000 -0.306 0.000 0.975 387 Q CA 1.212 56.866 55.803 -0.249 0.000 0.866 387 Q CB -0.302 28.234 28.738 -0.338 0.000 0.915 387 Q HN 0.515 nan 8.270 nan 0.000 0.440 388 Y N -0.690 119.595 120.300 -0.025 0.000 2.529 388 Y HA 0.146 4.698 4.550 0.002 0.000 0.290 388 Y C 1.516 177.400 175.900 -0.026 0.000 1.177 388 Y CA 0.595 58.678 58.100 -0.028 0.000 1.305 388 Y CB 0.313 38.755 38.460 -0.030 0.000 1.047 388 Y HN 0.191 nan 8.280 nan 0.000 0.522 389 G N 0.554 109.395 108.800 0.068 0.000 2.136 389 G HA2 -0.312 3.650 3.960 0.002 0.000 0.242 389 G HA3 -0.312 3.650 3.960 0.002 0.000 0.242 389 G C 0.243 175.166 174.900 0.038 0.000 0.989 389 G CA 0.089 45.208 45.100 0.033 0.000 0.682 389 G HN 0.347 nan 8.290 nan 0.000 0.522 390 K N 0.990 121.429 120.400 0.065 0.000 2.201 390 K HA 0.522 4.843 4.320 0.002 0.000 0.278 390 K C -2.249 174.362 176.600 0.018 0.000 1.027 390 K CA -2.052 54.260 56.287 0.042 0.000 0.909 390 K CB 1.357 33.892 32.500 0.059 0.000 1.062 390 K HN 0.003 nan 8.250 nan 0.000 0.465 391 P HA -0.047 nan 4.420 nan 0.000 0.268 391 P C -0.974 176.326 177.300 -0.001 0.000 1.208 391 P CA -0.309 62.771 63.100 -0.033 0.000 0.777 391 P CB 0.572 32.246 31.700 -0.044 0.000 0.875 392 V N 4.338 124.250 119.914 -0.003 0.000 2.250 392 V HA 0.262 4.383 4.120 0.002 0.000 0.268 392 V C -1.913 174.197 176.094 0.026 0.000 1.043 392 V CA -1.680 60.637 62.300 0.029 0.000 0.814 392 V CB 0.861 32.712 31.823 0.047 0.000 1.072 392 V HN 0.571 nan 8.190 nan 0.000 0.451 393 P HA 0.262 nan 4.420 nan 0.000 0.279 393 P C -0.136 177.189 177.300 0.042 0.000 1.252 393 P CA -0.300 62.817 63.100 0.029 0.000 0.811 393 P CB 0.496 32.211 31.700 0.025 0.000 1.035 394 N N -2.219 116.506 118.700 0.041 0.000 2.705 394 N HA -0.156 4.585 4.740 0.002 0.000 0.255 394 N C -0.338 175.226 175.510 0.091 0.000 1.008 394 N CA 0.898 53.979 53.050 0.051 0.000 0.742 394 N CB -1.572 36.938 38.487 0.037 0.000 0.906 394 N HN 0.447 nan 8.380 nan 0.000 0.541 395 T N 0.194 114.806 114.554 0.095 0.000 2.918 395 T HA 0.568 4.919 4.350 0.002 0.000 0.286 395 T C -0.524 174.260 174.700 0.140 0.000 1.026 395 T CA -0.763 61.419 62.100 0.137 0.000 1.031 395 T CB 1.088 70.022 68.868 0.110 0.000 1.046 395 T HN 0.233 nan 8.240 nan 0.000 0.479 396 L N 5.431 126.769 121.223 0.192 0.000 2.281 396 L HA 0.620 4.961 4.340 0.002 0.000 0.285 396 L C -1.075 175.847 176.870 0.086 0.000 1.074 396 L CA 0.000 54.913 54.840 0.121 0.000 0.817 396 L CB 0.572 42.628 42.059 -0.005 0.000 1.168 396 L HN 0.363 nan 8.230 nan 0.000 0.434 397 V N 5.190 125.157 119.914 0.088 0.000 2.444 397 V HA 0.517 4.639 4.120 0.002 0.000 0.294 397 V C -0.324 175.873 176.094 0.171 0.000 1.022 397 V CA -0.679 61.691 62.300 0.116 0.000 0.850 397 V CB 1.487 33.352 31.823 0.070 0.000 0.992 397 V HN 0.774 nan 8.190 nan 0.000 0.426 398 E N 4.882 125.131 120.200 0.082 0.000 2.238 398 E HA 0.825 5.176 4.350 0.002 0.000 0.267 398 E C -0.886 175.616 176.600 -0.163 0.000 0.887 398 E CA -0.839 55.586 56.400 0.041 0.000 0.769 398 E CB 2.501 32.253 29.700 0.087 0.000 1.187 398 E HN 0.752 nan 8.360 nan 0.000 0.416 399 M N 0.322 119.744 119.600 -0.296 0.000 2.531 399 M HA 0.752 5.233 4.480 0.002 0.000 0.286 399 M C -1.804 174.460 176.300 -0.059 0.000 1.232 399 M CA -0.751 54.213 55.300 -0.560 0.000 0.877 399 M CB 1.360 33.124 32.600 -1.394 0.000 1.726 399 M HN 0.572 nan 8.290 nan 0.000 0.463 400 W N 0.524 121.686 121.300 -0.230 0.000 3.217 400 W HA 0.840 5.502 4.660 0.003 0.000 0.323 400 W C -1.777 174.785 176.519 0.072 0.000 1.216 400 W CA -0.443 56.860 57.345 -0.070 0.000 1.194 400 W CB 0.876 30.325 29.460 -0.019 0.000 1.397 400 W HN 1.161 nan 8.180 nan 0.000 0.537 401 Q N 1.739 121.637 119.800 0.164 0.000 2.737 401 Q HA 0.802 5.144 4.340 0.002 0.000 0.307 401 Q C -1.219 174.684 176.000 -0.161 0.000 0.905 401 Q CA -1.230 54.572 55.803 -0.002 0.000 0.753 401 Q CB 1.480 30.167 28.738 -0.085 0.000 1.463 401 Q HN 0.891 nan 8.270 nan 0.000 0.455 402 A N 0.967 123.428 122.820 -0.598 0.000 2.240 402 A HA 0.557 4.878 4.320 0.002 0.000 0.292 402 A C -0.165 177.310 177.584 -0.181 0.000 1.121 402 A CA -0.020 51.572 52.037 -0.741 0.000 0.851 402 A CB 0.013 18.468 19.000 -0.907 0.000 1.167 402 A HN 0.828 nan 8.150 nan 0.000 0.503 403 N N -1.053 117.547 118.700 -0.167 0.000 2.431 403 N HA 0.389 5.131 4.740 0.002 0.000 0.289 403 N C 0.911 176.232 175.510 -0.316 0.000 1.277 403 N CA 0.221 53.090 53.050 -0.302 0.000 0.972 403 N CB 0.077 38.479 38.487 -0.141 0.000 1.143 403 N HN 0.620 nan 8.380 nan 0.000 0.578 404 A N -1.254 121.353 122.820 -0.355 0.000 2.024 404 A HA 0.018 4.339 4.320 0.002 0.000 0.220 404 A C 1.752 179.263 177.584 -0.121 0.000 1.164 404 A CA 1.777 53.671 52.037 -0.237 0.000 0.643 404 A CB -1.463 17.403 19.000 -0.224 0.000 0.806 404 A HN 0.825 nan 8.150 nan 0.000 0.451 405 G N -2.456 106.302 108.800 -0.069 0.000 3.088 405 G HA2 0.391 4.353 3.960 0.002 0.000 0.217 405 G HA3 0.391 4.353 3.960 0.002 0.000 0.217 405 G C 1.067 176.066 174.900 0.165 0.000 1.159 405 G CA 0.452 45.574 45.100 0.037 0.000 0.760 405 G HN 1.590 nan 8.290 nan 0.000 0.550 406 G N -0.305 108.545 108.800 0.083 0.000 2.143 406 G HA2 -0.265 3.696 3.960 0.002 0.000 0.249 406 G HA3 -0.265 3.696 3.960 0.002 0.000 0.249 406 G C 0.360 175.343 174.900 0.138 0.000 0.981 406 G CA 0.296 45.488 45.100 0.153 0.000 0.665 406 G HN 0.722 nan 8.290 nan 0.000 0.528 407 R N -0.098 120.441 120.500 0.066 0.000 2.312 407 R HA 0.676 5.018 4.340 0.002 0.000 0.311 407 R C -0.478 175.802 176.300 -0.034 0.000 1.004 407 R CA -0.716 55.438 56.100 0.090 0.000 0.902 407 R CB 0.239 30.581 30.300 0.070 0.000 1.073 407 R HN 0.171 nan 8.270 nan 0.000 0.457 408 Y N 2.181 122.499 120.300 0.030 0.000 2.352 408 Y HA 0.372 4.923 4.550 0.002 0.000 0.326 408 Y C 0.727 176.653 175.900 0.044 0.000 1.166 408 Y CA -0.559 57.562 58.100 0.035 0.000 1.182 408 Y CB 1.459 39.922 38.460 0.005 0.000 1.216 408 Y HN 0.414 nan 8.280 nan 0.000 0.474 409 R N 3.430 124.044 120.500 0.190 0.000 3.701 409 R HA 0.124 4.465 4.340 0.002 0.000 0.210 409 R C -1.319 175.059 176.300 0.131 0.000 1.598 409 R CA 0.097 56.243 56.100 0.077 0.000 1.427 409 R CB -0.558 29.689 30.300 -0.088 0.000 1.339 409 R HN 0.646 nan 8.270 nan 0.000 0.720 410 H N 1.328 120.427 119.070 0.049 0.000 3.029 410 H HA 0.120 4.677 4.556 0.002 0.000 0.358 410 H C -0.081 175.256 175.328 0.015 0.000 1.129 410 H CA -0.621 55.434 56.048 0.012 0.000 1.230 410 H CB 1.523 31.273 29.762 -0.019 0.000 1.827 410 H HN 0.240 nan 8.280 nan 0.000 0.530 411 K N 2.281 122.687 120.400 0.009 0.000 2.077 411 K HA -0.221 4.100 4.320 0.002 0.000 0.213 411 K C 1.232 177.963 176.600 0.218 0.000 1.051 411 K CA 2.205 58.535 56.287 0.073 0.000 0.929 411 K CB 0.047 32.519 32.500 -0.046 0.000 0.715 411 K HN 0.607 nan 8.250 nan 0.000 0.451 412 N N 0.545 119.525 118.700 0.466 0.000 2.453 412 N HA -0.116 4.626 4.740 0.002 0.000 0.183 412 N C 0.116 175.685 175.510 0.098 0.000 1.041 412 N CA -0.010 53.156 53.050 0.193 0.000 0.900 412 N CB 0.039 38.565 38.487 0.065 0.000 0.961 412 N HN 0.138 nan 8.380 nan 0.000 0.443 413 D N 0.684 121.161 120.400 0.129 0.000 2.374 413 D HA 0.095 4.736 4.640 0.002 0.000 0.240 413 D C 0.417 176.794 176.300 0.129 0.000 1.229 413 D CA -0.165 53.900 54.000 0.108 0.000 0.895 413 D CB 0.580 41.463 40.800 0.139 0.000 1.046 413 D HN -0.166 nan 8.370 nan 0.000 0.498 414 R N 2.484 123.060 120.500 0.126 0.000 2.334 414 R HA 0.084 4.425 4.340 0.002 0.000 0.216 414 R C -0.239 176.159 176.300 0.163 0.000 0.905 414 R CA -0.499 55.672 56.100 0.119 0.000 1.064 414 R CB -1.052 29.304 30.300 0.093 0.000 1.046 414 R HN 0.460 nan 8.270 nan 0.000 0.508 415 Y N 2.175 122.509 120.300 0.056 0.000 2.805 415 Y HA -0.133 4.419 4.550 0.002 0.000 0.337 415 Y C 1.578 177.513 175.900 0.058 0.000 1.252 415 Y CA -0.376 57.760 58.100 0.061 0.000 1.515 415 Y CB 0.674 39.182 38.460 0.080 0.000 1.305 415 Y HN 0.077 nan 8.280 nan 0.000 0.600 416 L N 4.019 125.062 121.223 -0.301 0.000 2.456 416 L HA 0.198 4.539 4.340 0.002 0.000 0.224 416 L C 0.615 177.217 176.870 -0.448 0.000 1.148 416 L CA 0.958 55.612 54.840 -0.310 0.000 0.825 416 L CB -1.063 40.910 42.059 -0.142 0.000 0.937 416 L HN 0.672 nan 8.230 nan 0.000 0.450 417 A N 2.651 124.978 122.820 -0.822 0.000 2.454 417 A HA 0.477 4.798 4.320 0.002 0.000 0.260 417 A C -2.094 175.369 177.584 -0.202 0.000 1.106 417 A CA -1.241 50.522 52.037 -0.457 0.000 0.780 417 A CB -0.520 18.224 19.000 -0.428 0.000 1.044 417 A HN 0.275 nan 8.150 nan 0.000 0.498 418 P HA 0.117 nan 4.420 nan 0.000 0.267 418 P C -0.306 176.977 177.300 -0.027 0.000 1.200 418 P CA 0.090 63.156 63.100 -0.056 0.000 0.772 418 P CB 0.554 32.229 31.700 -0.041 0.000 0.855 419 L N 1.714 122.935 121.223 -0.003 0.000 2.453 419 L HA 0.217 4.558 4.340 0.002 0.000 0.261 419 L C 1.084 177.967 176.870 0.021 0.000 1.179 419 L CA 0.012 54.860 54.840 0.014 0.000 0.813 419 L CB 0.151 42.225 42.059 0.024 0.000 1.110 419 L HN 0.375 nan 8.230 nan 0.000 0.466 420 D N 2.367 122.790 120.400 0.038 0.000 2.303 420 D HA 0.199 4.840 4.640 0.002 0.000 0.236 420 D C -1.739 174.629 176.300 0.114 0.000 1.068 420 D CA -1.994 52.042 54.000 0.061 0.000 0.830 420 D CB 1.882 42.717 40.800 0.057 0.000 1.109 420 D HN 0.195 nan 8.370 nan 0.000 0.496 421 P HA -0.049 nan 4.420 nan 0.000 0.231 421 P C -0.088 177.403 177.300 0.318 0.000 1.158 421 P CA 0.726 63.948 63.100 0.204 0.000 0.763 421 P CB 0.310 32.088 31.700 0.129 0.000 0.805 422 N N -1.887 116.988 118.700 0.291 0.000 2.200 422 N HA 0.171 4.912 4.740 0.002 0.000 0.224 422 N C -0.763 175.016 175.510 0.450 0.000 1.179 422 N CA -0.318 52.944 53.050 0.353 0.000 0.877 422 N CB 0.208 38.813 38.487 0.196 0.000 1.072 422 N HN 0.025 nan 8.380 nan 0.000 0.519 423 F N -0.325 119.682 119.950 0.096 0.000 2.539 423 F HA 0.578 5.107 4.527 0.002 0.000 0.318 423 F C 0.894 176.307 175.800 -0.646 0.000 1.135 423 F CA -0.896 57.029 58.000 -0.125 0.000 0.915 423 F CB 1.475 40.415 39.000 -0.101 0.000 1.176 423 F HN -0.086 nan 8.300 nan 0.000 0.440 424 G N 1.862 109.973 108.800 -1.149 0.000 2.570 424 G HA2 0.365 4.326 3.960 0.002 0.000 0.209 424 G HA3 0.365 4.326 3.960 0.002 0.000 0.209 424 G C 0.982 175.352 174.900 -0.883 0.000 1.168 424 G CA 0.290 44.696 45.100 -1.156 0.000 0.831 424 G HN 1.730 nan 8.290 nan 0.000 0.564 425 G N -1.343 106.766 108.800 -1.151 0.000 2.131 425 G HA2 -0.073 3.888 3.960 0.002 0.000 0.201 425 G HA3 -0.073 3.888 3.960 0.002 0.000 0.201 425 G C -0.176 174.583 174.900 -0.235 0.000 1.000 425 G CA 0.054 44.712 45.100 -0.737 0.000 0.680 425 G HN 0.989 nan 8.290 nan 0.000 0.514 426 V N -0.228 119.563 119.914 -0.205 0.000 2.604 426 V HA 0.949 5.070 4.120 0.002 0.000 0.305 426 V C 0.664 176.735 176.094 -0.038 0.000 1.043 426 V CA 0.034 62.302 62.300 -0.052 0.000 0.888 426 V CB 1.802 33.609 31.823 -0.026 0.000 0.995 426 V HN 1.051 nan 8.190 nan 0.000 0.429 427 G N 3.435 112.208 108.800 -0.045 0.000 2.694 427 G HA2 0.890 4.851 3.960 0.002 0.000 0.290 427 G HA3 0.890 4.851 3.960 0.002 0.000 0.290 427 G C -1.314 173.691 174.900 0.176 0.000 1.386 427 G CA -0.994 44.147 45.100 0.069 0.000 0.872 427 G HN 0.905 nan 8.290 nan 0.000 0.475 428 R N -1.881 118.898 120.500 0.465 0.000 2.594 428 R HA 0.708 5.050 4.340 0.002 0.000 0.265 428 R C -1.665 174.839 176.300 0.339 0.000 1.070 428 R CA -0.835 55.520 56.100 0.425 0.000 0.909 428 R CB 1.284 31.772 30.300 0.313 0.000 1.243 428 R HN 0.961 nan 8.270 nan 0.000 0.455 429 C N 2.864 122.234 119.300 0.116 0.000 2.985 429 C HA 0.622 5.083 4.460 0.002 0.000 0.332 429 C C -1.536 173.288 174.990 -0.277 0.000 1.164 429 C CA -0.745 58.108 59.018 -0.275 0.000 1.347 429 C CB 1.707 29.137 27.740 -0.517 0.000 1.764 429 C HN 0.915 nan 8.230 nan 0.000 0.489 430 L N 5.143 126.081 121.223 -0.475 0.000 2.275 430 L HA 0.601 4.942 4.340 0.002 0.000 0.288 430 L C 1.069 177.865 176.870 -0.123 0.000 1.046 430 L CA 0.644 55.329 54.840 -0.259 0.000 0.805 430 L CB 1.767 43.610 42.059 -0.359 0.000 1.193 430 L HN 0.961 nan 8.230 nan 0.000 0.426 431 T N 0.425 114.975 114.554 -0.008 0.000 2.906 431 T HA 0.228 4.579 4.350 0.002 0.000 0.320 431 T C 0.077 174.788 174.700 0.018 0.000 1.088 431 T CA -0.516 61.611 62.100 0.044 0.000 1.120 431 T CB 0.346 69.259 68.868 0.074 0.000 1.000 431 T HN 0.675 nan 8.240 nan 0.000 0.550 432 D N 0.825 121.251 120.400 0.044 0.000 2.478 432 D HA 0.234 4.875 4.640 0.002 0.000 0.274 432 D C 1.291 177.620 176.300 0.049 0.000 1.234 432 D CA -0.786 53.240 54.000 0.043 0.000 1.069 432 D CB -0.122 40.717 40.800 0.063 0.000 1.113 432 D HN 0.406 nan 8.370 nan 0.000 0.571 433 S N -1.242 114.489 115.700 0.051 0.000 2.440 433 S HA -0.140 4.331 4.470 0.002 0.000 0.238 433 S C 0.947 175.578 174.600 0.051 0.000 1.010 433 S CA 1.025 59.252 58.200 0.045 0.000 0.972 433 S CB -0.249 62.976 63.200 0.042 0.000 0.774 433 S HN 0.523 nan 8.310 nan 0.000 0.501 434 D N -0.130 120.321 120.400 0.086 0.000 2.369 434 D HA 0.240 4.881 4.640 0.002 0.000 0.211 434 D C 1.243 177.479 176.300 -0.106 0.000 1.077 434 D CA 0.538 54.583 54.000 0.076 0.000 0.842 434 D CB 0.605 41.566 40.800 0.268 0.000 0.947 434 D HN 0.491 nan 8.370 nan 0.000 0.509 435 G N 0.971 109.720 108.800 -0.086 0.000 2.141 435 G HA2 -0.274 3.687 3.960 0.002 0.000 0.231 435 G HA3 -0.274 3.687 3.960 0.002 0.000 0.231 435 G C -0.097 174.667 174.900 -0.227 0.000 0.984 435 G CA -0.259 44.749 45.100 -0.153 0.000 0.660 435 G HN 0.245 nan 8.290 nan 0.000 0.525 436 Y N 0.281 120.605 120.300 0.039 0.000 2.309 436 Y HA 0.583 5.134 4.550 0.002 0.000 0.327 436 Y C 0.630 176.552 175.900 0.036 0.000 1.172 436 Y CA -0.254 57.848 58.100 0.002 0.000 1.280 436 Y CB 0.663 39.093 38.460 -0.051 0.000 1.234 436 Y HN 0.453 nan 8.280 nan 0.000 0.512 437 Y N -0.590 119.786 120.300 0.128 0.000 2.581 437 Y HA 0.834 5.386 4.550 0.002 0.000 0.345 437 Y C -1.046 174.853 175.900 -0.001 0.000 1.036 437 Y CA -1.493 56.598 58.100 -0.015 0.000 1.042 437 Y CB 1.753 40.207 38.460 -0.010 0.000 1.289 437 Y HN 0.491 nan 8.280 nan 0.000 0.471 438 S N 1.484 117.109 115.700 -0.125 0.000 2.543 438 S HA 0.801 5.273 4.470 0.002 0.000 0.274 438 S C -1.977 172.518 174.600 -0.176 0.000 1.149 438 S CA -0.737 57.408 58.200 -0.091 0.000 0.866 438 S CB 1.168 64.346 63.200 -0.036 0.000 1.111 438 S HN 0.656 nan 8.310 nan 0.000 0.457 439 F N 0.642 120.788 119.950 0.328 0.000 2.603 439 F HA 0.716 5.244 4.527 0.002 0.000 0.317 439 F C 0.306 176.219 175.800 0.188 0.000 1.066 439 F CA -0.767 57.394 58.000 0.270 0.000 0.941 439 F CB 2.105 41.263 39.000 0.263 0.000 1.291 439 F HN 0.684 nan 8.300 nan 0.000 0.472 440 R N 1.193 121.885 120.500 0.320 0.000 2.480 440 R HA 0.718 5.059 4.340 0.002 0.000 0.306 440 R C -1.080 175.345 176.300 0.208 0.000 0.958 440 R CA -0.011 56.210 56.100 0.202 0.000 0.861 440 R CB 2.021 32.380 30.300 0.099 0.000 1.171 440 R HN 0.904 nan 8.270 nan 0.000 0.445 441 T N 2.684 117.358 114.554 0.200 0.000 2.637 441 T HA 0.476 4.827 4.350 0.002 0.000 0.303 441 T C -1.480 173.290 174.700 0.117 0.000 1.288 441 T CA -0.552 61.674 62.100 0.211 0.000 1.040 441 T CB 0.701 69.709 68.868 0.234 0.000 1.644 441 T HN 0.490 nan 8.240 nan 0.000 0.480 442 I N 0.104 120.695 120.570 0.034 0.000 2.648 442 I HA 0.714 4.885 4.170 0.002 0.000 0.304 442 I C -0.212 175.813 176.117 -0.152 0.000 1.009 442 I CA -1.050 60.173 61.300 -0.129 0.000 1.114 442 I CB 1.188 39.000 38.000 -0.313 0.000 1.293 442 I HN 0.592 nan 8.210 nan 0.000 0.449 443 K N 5.315 125.597 120.400 -0.197 0.000 2.383 443 K HA 0.360 4.681 4.320 0.002 0.000 0.286 443 K C -2.302 174.101 176.600 -0.328 0.000 1.051 443 K CA -1.374 54.710 56.287 -0.339 0.000 0.974 443 K CB 0.422 32.637 32.500 -0.475 0.000 0.968 443 K HN 0.522 nan 8.250 nan 0.000 0.475 444 P HA 0.113 nan 4.420 nan 0.000 0.274 444 P C -0.344 176.836 177.300 -0.200 0.000 1.237 444 P CA -0.406 62.551 63.100 -0.239 0.000 0.793 444 P CB 1.075 32.654 31.700 -0.202 0.000 0.977 445 G N 1.438 110.163 108.800 -0.124 0.000 2.437 445 G HA2 0.545 4.506 3.960 0.002 0.000 0.319 445 G HA3 0.545 4.506 3.960 0.002 0.000 0.319 445 G C -2.684 172.264 174.900 0.080 0.000 1.158 445 G CA -1.618 43.467 45.100 -0.025 0.000 0.899 445 G HN 0.300 nan 8.290 nan 0.000 0.502 446 P HA 0.207 nan 4.420 nan 0.000 0.271 446 P C -0.750 176.752 177.300 0.336 0.000 1.233 446 P CA 0.152 63.388 63.100 0.227 0.000 0.789 446 P CB 0.522 32.368 31.700 0.245 0.000 0.951 447 H N -1.640 117.578 119.070 0.246 0.000 2.974 447 H HA 0.619 5.177 4.556 0.002 0.000 0.366 447 H C -3.050 172.143 175.328 -0.226 0.000 1.155 447 H CA -2.596 53.444 56.048 -0.012 0.000 1.186 447 H CB 1.073 30.804 29.762 -0.051 0.000 1.799 447 H HN 0.123 nan 8.280 nan 0.000 0.541 448 P HA 0.131 nan 4.420 nan 0.000 0.277 448 P C -0.850 176.314 177.300 -0.226 0.000 1.240 448 P CA -0.189 62.271 63.100 -1.066 0.000 0.798 448 P CB 0.984 31.772 31.700 -1.520 0.000 0.979 449 W N 0.931 121.955 121.300 -0.459 0.000 3.213 449 W HA 0.400 5.061 4.660 0.001 0.000 0.318 449 W C -1.129 175.290 176.519 -0.167 0.000 1.248 449 W CA -1.103 56.130 57.345 -0.187 0.000 1.187 449 W CB 0.559 29.966 29.460 -0.089 0.000 1.403 449 W HN 0.206 nan 8.180 nan 0.000 0.556 450 R N 2.965 123.408 120.500 -0.094 0.000 2.612 450 R HA 0.092 4.433 4.340 0.002 0.000 0.273 450 R C -0.069 176.009 176.300 -0.370 0.000 1.376 450 R CA 0.151 56.115 56.100 -0.226 0.000 1.171 450 R CB 0.095 30.341 30.300 -0.089 0.000 1.151 450 R HN 0.504 nan 8.270 nan 0.000 0.560 451 N N 0.990 119.270 118.700 -0.701 0.000 2.690 451 N HA 0.135 4.876 4.740 0.002 0.000 0.187 451 N C 0.573 175.835 175.510 -0.413 0.000 1.295 451 N CA 0.328 52.961 53.050 -0.695 0.000 1.100 451 N CB 0.146 37.768 38.487 -1.442 0.000 1.336 451 N HN 0.364 nan 8.380 nan 0.000 0.458 452 G N -0.407 108.141 108.800 -0.419 0.000 2.580 452 G HA2 0.309 4.271 3.960 0.002 0.000 0.278 452 G HA3 0.309 4.271 3.960 0.002 0.000 0.278 452 G C -1.826 172.937 174.900 -0.228 0.000 1.212 452 G CA -0.739 44.221 45.100 -0.233 0.000 0.939 452 G HN 0.360 nan 8.290 nan 0.000 0.513 453 P HA -0.003 nan 4.420 nan 0.000 0.230 453 P C 0.433 177.683 177.300 -0.083 0.000 1.158 453 P CA 0.944 63.982 63.100 -0.103 0.000 0.769 453 P CB 0.379 32.046 31.700 -0.056 0.000 0.807 454 N N -0.145 118.512 118.700 -0.072 0.000 2.646 454 N HA 0.084 4.825 4.740 0.002 0.000 0.296 454 N C -1.392 174.154 175.510 0.060 0.000 1.886 454 N CA -0.203 52.871 53.050 0.040 0.000 0.855 454 N CB -0.146 38.420 38.487 0.133 0.000 1.336 454 N HN -0.279 nan 8.380 nan 0.000 0.496 455 D N 0.236 120.510 120.400 -0.209 0.000 2.210 455 D HA 0.338 4.979 4.640 0.002 0.000 0.249 455 D C -0.645 175.513 176.300 -0.236 0.000 1.078 455 D CA 0.275 54.149 54.000 -0.209 0.000 0.875 455 D CB 0.672 41.083 40.800 -0.648 0.000 1.175 455 D HN 0.224 nan 8.370 nan 0.000 0.440 456 W N 2.112 123.488 121.300 0.127 0.000 2.781 456 W HA 0.319 4.980 4.660 0.002 0.000 0.333 456 W C 0.199 176.785 176.519 0.111 0.000 1.047 456 W CA -0.889 56.533 57.345 0.129 0.000 1.236 456 W CB 1.080 30.554 29.460 0.023 0.000 1.394 456 W HN -0.098 nan 8.180 nan 0.000 0.466 457 R N 2.706 123.244 120.500 0.063 0.000 2.490 457 R HA 0.343 4.684 4.340 0.002 0.000 0.280 457 R C -2.222 174.129 176.300 0.086 0.000 1.077 457 R CA -2.301 53.729 56.100 -0.117 0.000 1.065 457 R CB -0.156 29.908 30.300 -0.393 0.000 1.003 457 R HN 0.112 nan 8.270 nan 0.000 0.470 458 P HA 0.052 nan 4.420 nan 0.000 0.272 458 P C -0.703 176.780 177.300 0.304 0.000 1.230 458 P CA -0.173 63.018 63.100 0.151 0.000 0.788 458 P CB 0.519 32.273 31.700 0.089 0.000 0.949 459 A N 2.560 125.527 122.820 0.245 0.000 2.540 459 A HA 0.304 4.625 4.320 0.002 0.000 0.239 459 A C 0.283 178.103 177.584 0.393 0.000 1.061 459 A CA 0.707 52.873 52.037 0.215 0.000 0.758 459 A CB -0.742 18.283 19.000 0.042 0.000 0.991 459 A HN 0.782 nan 8.150 nan 0.000 0.502 460 H N -0.479 118.673 119.070 0.136 0.000 3.014 460 H HA 0.644 5.201 4.556 0.002 0.000 0.337 460 H C -1.914 173.273 175.328 -0.236 0.000 1.320 460 H CA -1.144 54.815 56.048 -0.148 0.000 1.128 460 H CB 0.873 30.437 29.762 -0.330 0.000 1.862 460 H HN 0.469 nan 8.280 nan 0.000 0.536 461 I N 2.264 122.604 120.570 -0.384 0.000 2.498 461 I HA 0.190 4.361 4.170 0.002 0.000 0.290 461 I C -0.178 175.666 176.117 -0.454 0.000 1.032 461 I CA -0.752 60.329 61.300 -0.366 0.000 1.073 461 I CB 1.962 39.871 38.000 -0.151 0.000 1.251 461 I HN 0.451 nan 8.210 nan 0.000 0.426 462 H N 5.709 124.448 119.070 -0.551 0.000 2.646 462 H HA 0.348 4.906 4.556 0.002 0.000 0.325 462 H C -1.117 173.747 175.328 -0.773 0.000 1.075 462 H CA 0.320 55.842 56.048 -0.878 0.000 1.421 462 H CB 1.060 29.558 29.762 -2.107 0.000 1.461 462 H HN 0.272 nan 8.280 nan 0.000 0.525 463 F N 0.104 119.786 119.950 -0.446 0.000 2.563 463 F HA 0.470 4.999 4.527 0.003 0.000 0.316 463 F C 0.591 176.390 175.800 -0.001 0.000 1.076 463 F CA -0.731 57.157 58.000 -0.185 0.000 0.921 463 F CB 2.435 41.393 39.000 -0.070 0.000 1.209 463 F HN 0.554 nan 8.300 nan 0.000 0.462 464 G N 2.766 111.708 108.800 0.236 0.000 2.666 464 G HA2 0.693 4.655 3.960 0.002 0.000 0.303 464 G HA3 0.693 4.655 3.960 0.002 0.000 0.303 464 G C -1.857 173.155 174.900 0.186 0.000 1.412 464 G CA -0.496 44.748 45.100 0.241 0.000 0.979 464 G HN 0.389 nan 8.290 nan 0.000 0.507 465 I N 1.610 122.279 120.570 0.164 0.000 2.498 465 I HA 0.282 4.453 4.170 0.002 0.000 0.290 465 I C 1.263 177.452 176.117 0.120 0.000 1.032 465 I CA -0.629 60.751 61.300 0.134 0.000 1.073 465 I CB 2.239 40.313 38.000 0.123 0.000 1.251 465 I HN 0.562 nan 8.210 nan 0.000 0.426 466 S N 3.996 119.777 115.700 0.135 0.000 2.336 466 S HA 0.377 4.848 4.470 0.002 0.000 0.216 466 S C 1.151 175.820 174.600 0.115 0.000 1.032 466 S CA 0.491 58.790 58.200 0.166 0.000 0.973 466 S CB -0.692 62.696 63.200 0.313 0.000 0.888 466 S HN 1.459 nan 8.310 nan 0.000 0.455 467 G N 1.962 110.830 108.800 0.113 0.000 2.782 467 G HA2 -0.144 3.817 3.960 0.002 0.000 0.228 467 G HA3 -0.144 3.817 3.960 0.002 0.000 0.228 467 G C -1.866 173.076 174.900 0.069 0.000 1.372 467 G CA -0.228 44.921 45.100 0.081 0.000 0.862 467 G HN 0.378 nan 8.290 nan 0.000 0.547 468 P HA 0.099 nan 4.420 nan 0.000 0.226 468 P C 0.809 178.112 177.300 0.005 0.000 1.153 468 P CA 1.890 65.038 63.100 0.080 0.000 0.777 468 P CB 0.048 31.865 31.700 0.194 0.000 0.794 469 S N -1.125 114.500 115.700 -0.126 0.000 2.671 469 S HA 0.382 4.853 4.470 0.002 0.000 0.277 469 S C 0.908 175.391 174.600 -0.194 0.000 1.165 469 S CA -0.751 57.324 58.200 -0.209 0.000 0.822 469 S CB 0.440 63.378 63.200 -0.436 0.000 1.150 469 S HN -0.009 nan 8.310 nan 0.000 0.479 470 I N -1.405 119.072 120.570 -0.155 0.000 2.830 470 I HA 0.257 4.428 4.170 0.002 0.000 0.263 470 I C 1.965 177.992 176.117 -0.149 0.000 1.230 470 I CA 0.981 62.220 61.300 -0.102 0.000 1.480 470 I CB -0.543 37.425 38.000 -0.054 0.000 1.095 470 I HN 0.654 nan 8.210 nan 0.000 0.455 471 A N 1.823 124.475 122.820 -0.279 0.000 2.016 471 A HA -0.092 4.229 4.320 0.002 0.000 0.217 471 A C 2.396 179.823 177.584 -0.262 0.000 1.162 471 A CA 1.794 53.657 52.037 -0.289 0.000 0.662 471 A CB -0.993 17.751 19.000 -0.426 0.000 0.812 471 A HN 0.623 nan 8.150 nan 0.000 0.450 472 T N -2.658 111.710 114.554 -0.309 0.000 3.057 472 T HA 0.127 4.478 4.350 0.002 0.000 0.254 472 T C 0.869 175.545 174.700 -0.040 0.000 1.094 472 T CA 0.450 62.462 62.100 -0.146 0.000 1.088 472 T CB -0.333 68.460 68.868 -0.125 0.000 0.934 472 T HN 0.257 nan 8.240 nan 0.000 0.497 473 K N 1.729 122.106 120.400 -0.038 0.000 2.511 473 K HA 0.314 4.635 4.320 0.002 0.000 0.280 473 K C -0.760 175.863 176.600 0.039 0.000 1.008 473 K CA -0.320 55.981 56.287 0.023 0.000 1.050 473 K CB -0.078 32.438 32.500 0.027 0.000 0.889 473 K HN 0.393 nan 8.250 nan 0.000 0.484 474 L N 5.096 126.366 121.223 0.078 0.000 2.434 474 L HA 0.600 4.941 4.340 0.002 0.000 0.260 474 L C -1.551 175.399 176.870 0.132 0.000 0.983 474 L CA -0.587 54.312 54.840 0.097 0.000 0.820 474 L CB 1.680 43.807 42.059 0.114 0.000 1.361 474 L HN 0.763 nan 8.230 nan 0.000 0.410 475 I N 3.084 123.737 120.570 0.139 0.000 2.465 475 I HA 0.584 4.756 4.170 0.002 0.000 0.291 475 I C -0.363 175.843 176.117 0.149 0.000 1.014 475 I CA -0.224 61.180 61.300 0.173 0.000 1.093 475 I CB 2.120 40.244 38.000 0.206 0.000 1.267 475 I HN 0.712 nan 8.210 nan 0.000 0.431 476 T N 4.747 119.382 114.554 0.135 0.000 2.681 476 T HA 0.502 4.853 4.350 0.002 0.000 0.296 476 T C -1.747 172.924 174.700 -0.048 0.000 1.157 476 T CA -0.452 61.690 62.100 0.070 0.000 1.025 476 T CB 1.996 70.924 68.868 0.101 0.000 1.441 476 T HN 0.596 nan 8.240 nan 0.000 0.504 477 Q N 1.186 120.855 119.800 -0.218 0.000 2.331 477 Q HA 0.547 4.888 4.340 0.002 0.000 0.272 477 Q C -1.370 174.094 176.000 -0.894 0.000 1.062 477 Q CA -0.658 54.816 55.803 -0.548 0.000 0.806 477 Q CB 2.950 31.269 28.738 -0.698 0.000 1.312 477 Q HN 0.632 nan 8.270 nan 0.000 0.431 478 L N 2.518 123.111 121.223 -1.050 0.000 2.307 478 L HA 0.547 4.888 4.340 0.002 0.000 0.282 478 L C -1.602 174.518 176.870 -1.250 0.000 1.051 478 L CA -0.496 53.533 54.840 -1.352 0.000 0.804 478 L CB 0.503 41.579 42.059 -1.639 0.000 1.197 478 L HN 0.614 nan 8.230 nan 0.000 0.431 479 Y N 3.387 123.325 120.300 -0.603 0.000 2.587 479 Y HA 0.532 5.084 4.550 0.002 0.000 0.337 479 Y C -0.652 174.917 175.900 -0.553 0.000 1.065 479 Y CA -0.709 57.143 58.100 -0.413 0.000 1.126 479 Y CB 1.505 39.849 38.460 -0.194 0.000 1.279 479 Y HN 0.363 nan 8.280 nan 0.000 0.489 480 F N 0.232 120.168 119.950 -0.024 0.000 2.436 480 F HA 0.279 4.807 4.527 0.002 0.000 0.340 480 F C 0.467 176.280 175.800 0.022 0.000 1.113 480 F CA -1.195 56.733 58.000 -0.119 0.000 1.022 480 F CB 1.175 40.005 39.000 -0.285 0.000 1.128 480 F HN 0.442 nan 8.300 nan 0.000 0.466 481 E N 1.724 122.086 120.200 0.271 0.000 2.765 481 E HA 0.129 4.481 4.350 0.002 0.000 0.256 481 E C 1.200 177.911 176.600 0.186 0.000 0.935 481 E CA 1.264 57.799 56.400 0.225 0.000 0.954 481 E CB 0.168 30.037 29.700 0.283 0.000 0.908 481 E HN 0.957 nan 8.360 nan 0.000 0.500 482 G N 4.190 113.061 108.800 0.118 0.000 2.234 482 G HA2 -0.313 3.648 3.960 0.002 0.000 0.260 482 G HA3 -0.313 3.648 3.960 0.002 0.000 0.260 482 G C 0.151 175.087 174.900 0.059 0.000 0.987 482 G CA 0.220 45.367 45.100 0.078 0.000 0.625 482 G HN 0.730 nan 8.290 nan 0.000 0.532 483 D N 1.792 122.238 120.400 0.077 0.000 2.502 483 D HA 0.183 4.825 4.640 0.002 0.000 0.249 483 D C 0.245 176.552 176.300 0.012 0.000 1.188 483 D CA -0.783 53.247 54.000 0.050 0.000 0.890 483 D CB 1.136 41.993 40.800 0.095 0.000 1.140 483 D HN 0.277 nan 8.370 nan 0.000 0.505 484 P HA -0.108 nan 4.420 nan 0.000 0.225 484 P C 1.728 179.010 177.300 -0.030 0.000 1.148 484 P CA 0.534 63.621 63.100 -0.021 0.000 0.779 484 P CB 0.315 31.999 31.700 -0.027 0.000 0.780 485 L N -0.970 120.238 121.223 -0.024 0.000 2.291 485 L HA -0.078 4.263 4.340 0.002 0.000 0.214 485 L C 2.641 179.475 176.870 -0.060 0.000 1.120 485 L CA 0.643 55.471 54.840 -0.019 0.000 0.799 485 L CB -0.666 41.405 42.059 0.020 0.000 0.925 485 L HN -0.117 nan 8.230 nan 0.000 0.446 486 I N 0.775 121.287 120.570 -0.098 0.000 2.087 486 I HA -0.257 3.914 4.170 0.002 0.000 0.240 486 I C -0.265 175.746 176.117 -0.176 0.000 1.054 486 I CA 1.666 62.847 61.300 -0.198 0.000 1.311 486 I CB -1.702 36.185 38.000 -0.189 0.000 1.024 486 I HN 0.252 nan 8.210 nan 0.000 0.402 487 P HA -0.124 nan 4.420 nan 0.000 0.225 487 P C 1.437 178.697 177.300 -0.068 0.000 1.148 487 P CA 1.573 64.621 63.100 -0.086 0.000 0.779 487 P CB -0.095 31.570 31.700 -0.058 0.000 0.780 488 M N -2.123 117.444 119.600 -0.054 0.000 2.441 488 M HA 0.077 4.558 4.480 0.002 0.000 0.244 488 M C 0.677 176.973 176.300 -0.007 0.000 1.122 488 M CA -0.050 55.238 55.300 -0.020 0.000 1.041 488 M CB -0.003 32.600 32.600 0.005 0.000 1.438 488 M HN -0.132 nan 8.290 nan 0.000 0.484 489 C N 3.085 122.358 119.300 -0.046 0.000 2.464 489 C HA 0.198 4.660 4.460 0.002 0.000 0.370 489 C C -1.049 173.919 174.990 -0.036 0.000 1.267 489 C CA -1.579 57.419 59.018 -0.033 0.000 1.781 489 C CB 0.186 27.841 27.740 -0.142 0.000 2.431 489 C HN 0.267 nan 8.230 nan 0.000 0.556 490 P HA -0.120 nan 4.420 nan 0.000 0.218 490 P C 1.410 178.691 177.300 -0.031 0.000 1.148 490 P CA 1.629 64.761 63.100 0.054 0.000 0.822 490 P CB 0.068 31.854 31.700 0.143 0.000 0.784 491 I N -1.505 118.975 120.570 -0.150 0.000 2.233 491 I HA -0.173 3.998 4.170 0.002 0.000 0.243 491 I C 2.178 178.176 176.117 -0.199 0.000 1.093 491 I CA 1.191 62.291 61.300 -0.333 0.000 1.380 491 I CB -0.696 36.980 38.000 -0.541 0.000 1.067 491 I HN -0.183 nan 8.210 nan 0.000 0.413 492 V N 1.245 121.022 119.914 -0.229 0.000 2.295 492 V HA -0.279 3.842 4.120 0.002 0.000 0.246 492 V C 2.154 178.155 176.094 -0.156 0.000 1.049 492 V CA 1.834 63.985 62.300 -0.248 0.000 1.024 492 V CB -0.727 30.837 31.823 -0.432 0.000 0.648 492 V HN 0.415 nan 8.190 nan 0.000 0.447 493 K N 1.147 121.475 120.400 -0.120 0.000 2.515 493 K HA -0.084 4.237 4.320 0.002 0.000 0.196 493 K C 2.042 178.615 176.600 -0.043 0.000 1.038 493 K CA 1.218 57.459 56.287 -0.076 0.000 0.967 493 K CB -0.315 32.154 32.500 -0.051 0.000 0.780 493 K HN 0.660 nan 8.250 nan 0.000 0.483 494 S N 0.729 116.409 115.700 -0.033 0.000 2.507 494 S HA -0.051 4.421 4.470 0.002 0.000 0.235 494 S C 0.839 175.428 174.600 -0.018 0.000 0.988 494 S CA 0.337 58.545 58.200 0.014 0.000 0.944 494 S CB -0.396 62.841 63.200 0.062 0.000 0.762 494 S HN 0.170 nan 8.310 nan 0.000 0.526 495 I N 1.881 122.409 120.570 -0.069 0.000 2.301 495 I HA 0.330 4.501 4.170 0.002 0.000 0.292 495 I C 1.358 177.399 176.117 -0.127 0.000 1.046 495 I CA -0.418 60.806 61.300 -0.127 0.000 1.282 495 I CB 1.257 39.139 38.000 -0.197 0.000 1.409 495 I HN 0.195 nan 8.210 nan 0.000 0.484 496 A N 5.268 128.024 122.820 -0.106 0.000 1.969 496 A HA -0.142 4.179 4.320 0.002 0.000 0.218 496 A C 1.128 178.651 177.584 -0.102 0.000 1.169 496 A CA 0.976 52.966 52.037 -0.077 0.000 0.635 496 A CB -0.415 18.563 19.000 -0.037 0.000 0.810 496 A HN 0.796 nan 8.150 nan 0.000 0.445 497 N N 0.270 118.867 118.700 -0.172 0.000 2.414 497 N HA 0.229 4.970 4.740 0.002 0.000 0.256 497 N C -1.766 173.609 175.510 -0.225 0.000 1.029 497 N CA -1.817 51.124 53.050 -0.182 0.000 0.948 497 N CB 1.498 39.853 38.487 -0.221 0.000 1.102 497 N HN 0.016 nan 8.380 nan 0.000 0.496 498 P HA -0.158 nan 4.420 nan 0.000 0.218 498 P C 0.431 177.677 177.300 -0.090 0.000 1.148 498 P CA 1.286 64.328 63.100 -0.097 0.000 0.822 498 P CB 0.366 32.038 31.700 -0.047 0.000 0.784 499 E N 0.011 120.177 120.200 -0.057 0.000 2.153 499 E HA -0.089 4.262 4.350 0.002 0.000 0.194 499 E C 2.262 178.835 176.600 -0.045 0.000 0.988 499 E CA 1.387 57.813 56.400 0.042 0.000 0.811 499 E CB -0.791 29.048 29.700 0.231 0.000 0.746 499 E HN 0.193 nan 8.360 nan 0.000 0.466 500 A N 0.162 122.693 122.820 -0.482 0.000 1.898 500 A HA -0.122 4.199 4.320 0.002 0.000 0.216 500 A C 2.397 179.771 177.584 -0.349 0.000 1.181 500 A CA 1.105 52.620 52.037 -0.871 0.000 0.620 500 A CB -0.545 17.426 19.000 -1.715 0.000 0.819 500 A HN 0.148 nan 8.150 nan 0.000 0.442 501 V N 0.167 119.928 119.914 -0.255 0.000 2.343 501 V HA -0.267 3.855 4.120 0.002 0.000 0.247 501 V C 2.650 178.724 176.094 -0.034 0.000 1.051 501 V CA 1.974 64.198 62.300 -0.127 0.000 1.036 501 V CB -0.760 30.983 31.823 -0.134 0.000 0.654 501 V HN 0.533 nan 8.190 nan 0.000 0.451 502 Q N -0.337 119.452 119.800 -0.019 0.000 2.234 502 Q HA -0.248 4.094 4.340 0.002 0.000 0.206 502 Q C 2.220 178.265 176.000 0.074 0.000 0.980 502 Q CA 1.437 57.261 55.803 0.035 0.000 0.869 502 Q CB -0.336 28.428 28.738 0.044 0.000 0.912 502 Q HN 0.679 nan 8.270 nan 0.000 0.436 503 Q N -0.262 119.585 119.800 0.079 0.000 2.364 503 Q HA -0.009 4.332 4.340 0.002 0.000 0.207 503 Q C 1.588 177.681 176.000 0.156 0.000 0.970 503 Q CA 0.446 56.314 55.803 0.107 0.000 0.888 503 Q CB 0.220 29.046 28.738 0.147 0.000 0.951 503 Q HN 0.372 nan 8.270 nan 0.000 0.469 504 L N 0.206 121.535 121.223 0.177 0.000 2.592 504 L HA 0.194 4.535 4.340 0.002 0.000 0.227 504 L C 0.402 177.362 176.870 0.150 0.000 1.127 504 L CA -0.072 54.911 54.840 0.238 0.000 0.884 504 L CB 0.336 42.509 42.059 0.190 0.000 1.065 504 L HN 0.085 nan 8.230 nan 0.000 0.457 505 I N 0.926 121.591 120.570 0.157 0.000 2.325 505 I HA 0.242 4.413 4.170 0.002 0.000 0.291 505 I C 0.666 176.853 176.117 0.117 0.000 1.019 505 I CA -0.333 61.021 61.300 0.090 0.000 1.302 505 I CB 1.368 39.427 38.000 0.098 0.000 1.401 505 I HN -0.037 nan 8.210 nan 0.000 0.485 506 A N 7.877 130.685 122.820 -0.019 0.000 2.401 506 A HA 0.392 4.713 4.320 0.002 0.000 0.259 506 A C -0.102 177.650 177.584 0.280 0.000 1.103 506 A CA -0.481 51.623 52.037 0.112 0.000 0.789 506 A CB 0.269 19.182 19.000 -0.145 0.000 1.035 506 A HN 0.556 nan 8.150 nan 0.000 0.491 507 K N 1.909 122.480 120.400 0.284 0.000 2.156 507 K HA 0.304 4.625 4.320 0.002 0.000 0.271 507 K C -0.431 176.260 176.600 0.152 0.000 0.995 507 K CA -0.814 55.609 56.287 0.227 0.000 0.890 507 K CB 1.708 34.282 32.500 0.123 0.000 1.073 507 K HN 0.627 nan 8.250 nan 0.000 0.454 508 L N 2.339 123.560 121.223 -0.003 0.000 2.540 508 L HA -0.030 4.311 4.340 0.002 0.000 0.276 508 L C -0.137 176.603 176.870 -0.216 0.000 1.212 508 L CA 0.835 55.423 54.840 -0.420 0.000 0.893 508 L CB 0.037 41.935 42.059 -0.268 0.000 1.138 508 L HN 0.489 nan 8.230 nan 0.000 0.491 509 D N 5.099 125.347 120.400 -0.254 0.000 2.432 509 D HA 0.169 4.810 4.640 0.002 0.000 0.265 509 D C 0.857 177.094 176.300 -0.104 0.000 1.160 509 D CA -0.388 53.544 54.000 -0.112 0.000 0.911 509 D CB 0.678 41.449 40.800 -0.049 0.000 1.052 509 D HN 0.510 nan 8.370 nan 0.000 0.508 510 M N 1.207 120.754 119.600 -0.089 0.000 2.267 510 M HA -0.123 4.358 4.480 0.002 0.000 0.263 510 M C 1.270 177.544 176.300 -0.044 0.000 1.063 510 M CA 0.884 56.145 55.300 -0.066 0.000 1.090 510 M CB -0.740 31.829 32.600 -0.051 0.000 1.392 510 M HN 0.385 nan 8.290 nan 0.000 0.422 511 N N 0.303 118.980 118.700 -0.038 0.000 2.309 511 N HA -0.145 4.596 4.740 0.002 0.000 0.182 511 N C 1.185 176.677 175.510 -0.030 0.000 1.018 511 N CA 1.011 54.043 53.050 -0.030 0.000 0.876 511 N CB -0.409 38.062 38.487 -0.026 0.000 0.972 511 N HN 0.386 nan 8.380 nan 0.000 0.434 512 N N 0.431 119.112 118.700 -0.031 0.000 2.299 512 N HA 0.144 4.885 4.740 0.002 0.000 0.187 512 N C -0.112 175.390 175.510 -0.014 0.000 1.099 512 N CA -0.151 52.884 53.050 -0.024 0.000 0.867 512 N CB 0.236 38.713 38.487 -0.017 0.000 0.974 512 N HN 0.159 nan 8.380 nan 0.000 0.477 513 A N 0.275 123.083 122.820 -0.021 0.000 2.406 513 A HA 0.262 4.583 4.320 0.002 0.000 0.243 513 A C -0.053 177.528 177.584 -0.005 0.000 1.082 513 A CA -0.081 51.949 52.037 -0.012 0.000 0.786 513 A CB 0.106 19.091 19.000 -0.024 0.000 1.029 513 A HN 0.230 nan 8.150 nan 0.000 0.495 514 N N 1.566 120.269 118.700 0.004 0.000 2.457 514 N HA 0.409 5.150 4.740 0.002 0.000 0.250 514 N C -2.862 172.649 175.510 0.002 0.000 0.982 514 N CA -1.496 51.556 53.050 0.005 0.000 0.941 514 N CB 1.060 39.554 38.487 0.013 0.000 1.120 514 N HN 0.271 nan 8.380 nan 0.000 0.505 515 P HA 0.010 nan 4.420 nan 0.000 0.264 515 P C 0.317 177.617 177.300 -0.001 0.000 1.183 515 P CA 0.219 63.317 63.100 -0.004 0.000 0.763 515 P CB 0.374 32.072 31.700 -0.005 0.000 0.807 516 M N -0.110 119.489 119.600 -0.002 0.000 2.751 516 M HA -0.237 4.244 4.480 0.002 0.000 0.199 516 M C 0.185 176.486 176.300 0.002 0.000 0.550 516 M CA 1.275 56.575 55.300 -0.001 0.000 0.640 516 M CB -2.116 30.483 32.600 -0.001 0.000 2.351 516 M HN 0.515 nan 8.290 nan 0.000 0.613 517 D N -0.505 119.898 120.400 0.004 0.000 2.900 517 D HA 0.256 4.897 4.640 0.002 0.000 0.175 517 D C -0.025 176.284 176.300 0.013 0.000 1.476 517 D CA 1.590 55.595 54.000 0.009 0.000 1.488 517 D CB 0.702 41.508 40.800 0.012 0.000 1.426 517 D HN 0.591 nan 8.370 nan 0.000 0.295 518 C N 0.915 120.226 119.300 0.018 0.000 3.170 518 C HA 0.806 5.267 4.460 0.002 0.000 0.319 518 C C -0.011 174.995 174.990 0.026 0.000 1.260 518 C CA -1.235 57.801 59.018 0.029 0.000 1.374 518 C CB 0.373 28.141 27.740 0.046 0.000 1.739 518 C HN 0.355 nan 8.230 nan 0.000 0.479 519 L N 1.783 123.027 121.223 0.035 0.000 2.488 519 L HA 0.801 5.142 4.340 0.002 0.000 0.249 519 L C 0.703 177.596 176.870 0.039 0.000 1.151 519 L CA -0.007 54.839 54.840 0.010 0.000 0.806 519 L CB 1.070 43.128 42.059 -0.001 0.000 1.261 519 L HN 1.098 nan 8.230 nan 0.000 0.484 520 A N -0.075 122.721 122.820 -0.040 0.000 2.539 520 A HA 0.745 5.067 4.320 0.002 0.000 0.296 520 A C -1.935 175.558 177.584 -0.152 0.000 1.073 520 A CA -0.350 51.698 52.037 0.019 0.000 0.700 520 A CB 1.258 20.266 19.000 0.014 0.000 1.296 520 A HN 0.473 nan 8.150 nan 0.000 0.405 521 Y N -0.212 120.170 120.300 0.137 0.000 2.512 521 Y HA 0.712 5.263 4.550 0.001 0.000 0.348 521 Y C 0.200 176.180 175.900 0.134 0.000 0.990 521 Y CA -0.502 57.688 58.100 0.150 0.000 1.033 521 Y CB 2.307 40.891 38.460 0.207 0.000 1.259 521 Y HN 0.780 nan 8.280 nan 0.000 0.461 522 R N 2.609 123.263 120.500 0.257 0.000 2.387 522 R HA 0.592 4.933 4.340 0.002 0.000 0.314 522 R C -2.275 174.194 176.300 0.282 0.000 0.958 522 R CA -0.520 55.699 56.100 0.198 0.000 0.846 522 R CB 0.537 30.907 30.300 0.117 0.000 1.147 522 R HN 0.561 nan 8.270 nan 0.000 0.447 523 F N 4.341 124.334 119.950 0.072 0.000 2.745 523 F HA 0.424 4.952 4.527 0.001 0.000 0.343 523 F C -1.420 174.429 175.800 0.081 0.000 1.196 523 F CA -0.883 57.132 58.000 0.025 0.000 1.021 523 F CB 1.340 40.295 39.000 -0.075 0.000 1.297 523 F HN 0.538 nan 8.300 nan 0.000 0.486 524 D N 6.612 126.815 120.400 -0.329 0.000 2.175 524 D HA 0.504 5.145 4.640 0.002 0.000 0.248 524 D C -0.199 175.771 176.300 -0.551 0.000 1.047 524 D CA 0.110 53.938 54.000 -0.286 0.000 0.883 524 D CB 2.431 43.147 40.800 -0.139 0.000 1.180 524 D HN 0.437 nan 8.370 nan 0.000 0.438 525 I N 0.891 121.252 120.570 -0.350 0.000 2.474 525 I HA 0.303 4.474 4.170 0.002 0.000 0.294 525 I C -0.508 175.523 176.117 -0.144 0.000 1.005 525 I CA -1.060 60.050 61.300 -0.316 0.000 1.113 525 I CB 2.153 40.019 38.000 -0.225 0.000 1.289 525 I HN -0.097 nan 8.210 nan 0.000 0.436 526 V N 6.715 126.567 119.914 -0.103 0.000 2.378 526 V HA 0.450 4.571 4.120 0.002 0.000 0.288 526 V C 0.075 176.170 176.094 0.002 0.000 1.016 526 V CA -0.528 61.743 62.300 -0.048 0.000 0.840 526 V CB 1.442 33.230 31.823 -0.057 0.000 0.994 526 V HN 0.480 nan 8.190 nan 0.000 0.431 527 L N 3.726 124.962 121.223 0.023 0.000 2.358 527 L HA 0.616 4.958 4.340 0.002 0.000 0.268 527 L C 0.701 177.616 176.870 0.074 0.000 1.032 527 L CA -1.036 53.842 54.840 0.063 0.000 0.805 527 L CB 1.014 43.120 42.059 0.079 0.000 1.253 527 L HN 0.526 nan 8.230 nan 0.000 0.452 528 R N 0.616 121.183 120.500 0.112 0.000 2.523 528 R HA 0.036 4.377 4.340 0.002 0.000 0.281 528 R C 0.371 176.780 176.300 0.182 0.000 0.969 528 R CA 0.081 56.266 56.100 0.141 0.000 1.093 528 R CB -0.061 30.362 30.300 0.205 0.000 0.917 528 R HN 0.831 nan 8.270 nan 0.000 0.408 529 G N 1.974 110.803 108.800 0.049 0.000 2.432 529 G HA2 -0.045 3.916 3.960 0.002 0.000 0.239 529 G HA3 -0.045 3.916 3.960 0.002 0.000 0.239 529 G C -0.548 174.472 174.900 0.200 0.000 1.291 529 G CA -0.317 44.808 45.100 0.042 0.000 0.863 529 G HN 0.578 nan 8.290 nan 0.000 0.560 530 Q N 0.828 120.749 119.800 0.201 0.000 2.322 530 Q HA 0.521 4.862 4.340 0.002 0.000 0.265 530 Q C 0.156 176.051 176.000 -0.176 0.000 0.985 530 Q CA -0.883 54.787 55.803 -0.221 0.000 0.849 530 Q CB 0.987 29.621 28.738 -0.174 0.000 1.274 530 Q HN 0.771 nan 8.270 nan 0.000 0.449 531 R N 0.234 120.549 120.500 -0.308 0.000 2.867 531 R HA 0.763 5.104 4.340 0.002 0.000 0.268 531 R C -1.121 174.991 176.300 -0.314 0.000 1.014 531 R CA -0.890 55.019 56.100 -0.319 0.000 0.946 531 R CB 0.794 30.930 30.300 -0.273 0.000 1.208 531 R HN 0.364 nan 8.270 nan 0.000 0.477 532 K N 0.574 120.809 120.400 -0.277 0.000 2.154 532 K HA 0.280 4.601 4.320 0.002 0.000 0.264 532 K C 0.269 176.695 176.600 -0.291 0.000 1.008 532 K CA -0.067 56.081 56.287 -0.231 0.000 0.937 532 K CB 0.296 32.693 32.500 -0.172 0.000 1.002 532 K HN 0.776 nan 8.250 nan 0.000 0.469 533 T N -0.163 114.258 114.554 -0.223 0.000 2.900 533 T HA 0.462 4.813 4.350 0.002 0.000 0.307 533 T C 0.074 174.665 174.700 -0.182 0.000 1.065 533 T CA 0.183 62.150 62.100 -0.221 0.000 1.105 533 T CB 0.090 68.895 68.868 -0.104 0.000 0.979 533 T HN 1.100 nan 8.240 nan 0.000 0.544 534 H N -1.248 117.789 119.070 -0.055 0.000 3.038 534 H HA 0.421 4.978 4.556 0.002 0.000 0.362 534 H C -0.417 174.919 175.328 0.013 0.000 1.167 534 H CA -2.680 53.286 56.048 -0.136 0.000 1.197 534 H CB -0.329 29.363 29.762 -0.116 0.000 1.840 534 H HN 0.579 nan 8.280 nan 0.000 0.540 535 F N -0.623 119.413 119.950 0.144 0.000 2.978 535 F HA -0.267 4.261 4.527 0.002 0.000 0.248 535 F C 0.630 176.473 175.800 0.072 0.000 0.994 535 F CA 1.294 59.332 58.000 0.063 0.000 0.849 535 F CB -1.511 37.487 39.000 -0.003 0.000 0.737 535 F HN 0.686 nan 8.300 nan 0.000 0.800 536 E N 0.000 120.302 120.200 0.169 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.473 56.400 0.122 0.000 0.976 536 E CB 0.000 29.744 29.700 0.074 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440