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 1ykm_1_D DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 0.000 177.300 177.300 0.000 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N 0.009 122.828 122.820 -0.001 0.000 2.316 302 A HA 0.699 5.020 4.320 0.001 0.000 0.284 302 A C 0.049 177.638 177.584 0.008 0.000 1.115 302 A CA 0.501 52.540 52.037 0.003 0.000 0.812 302 A CB 0.217 19.218 19.000 0.002 0.000 1.064 302 A HN 0.779 nan 8.150 nan 0.000 0.489 303 Q N 0.279 120.086 119.800 0.011 0.000 2.399 303 Q HA 0.555 4.896 4.340 0.001 0.000 0.276 303 Q C -0.971 175.039 176.000 0.017 0.000 1.098 303 Q CA -0.379 55.429 55.803 0.009 0.000 0.827 303 Q CB 1.124 29.863 28.738 0.001 0.000 1.386 303 Q HN 0.828 nan 8.270 nan 0.000 0.443 304 D N 0.084 120.491 120.400 0.012 0.000 2.522 304 D HA 0.214 4.855 4.640 0.001 0.000 0.218 304 D C 0.078 176.373 176.300 -0.008 0.000 1.149 304 D CA 0.057 54.066 54.000 0.015 0.000 0.981 304 D CB 0.041 40.851 40.800 0.017 0.000 1.041 304 D HN 0.624 nan 8.370 nan 0.000 0.518 305 N N 0.117 118.805 118.700 -0.019 0.000 2.166 305 N HA 0.114 4.854 4.740 0.001 0.000 0.213 305 N C -0.485 174.965 175.510 -0.100 0.000 1.222 305 N CA -0.434 52.584 53.050 -0.053 0.000 0.900 305 N CB 0.802 39.260 38.487 -0.048 0.000 1.055 305 N HN -0.032 nan 8.380 nan 0.000 0.515 306 S N 0.101 115.737 115.700 -0.107 0.000 2.566 306 S HA 0.611 5.081 4.470 0.001 0.000 0.298 306 S C -0.847 173.574 174.600 -0.298 0.000 1.083 306 S CA -0.807 57.241 58.200 -0.254 0.000 0.978 306 S CB 1.793 64.794 63.200 -0.332 0.000 1.073 306 S HN 0.062 nan 8.310 nan 0.000 0.491 307 R N 0.984 121.208 120.500 -0.461 0.000 2.686 307 R HA 0.544 4.885 4.340 0.001 0.000 0.286 307 R C -1.667 174.292 176.300 -0.568 0.000 0.969 307 R CA -0.499 55.404 56.100 -0.327 0.000 0.898 307 R CB 1.090 31.283 30.300 -0.179 0.000 1.183 307 R HN 0.530 nan 8.270 nan 0.000 0.456 308 F N 0.474 120.441 119.950 0.028 0.000 2.480 308 F HA 0.348 4.876 4.527 0.001 0.000 0.329 308 F C 0.695 176.523 175.800 0.047 0.000 1.091 308 F CA -1.050 56.979 58.000 0.047 0.000 0.972 308 F CB 1.441 40.466 39.000 0.041 0.000 1.150 308 F HN 0.005 nan 8.300 nan 0.000 0.467 309 V N 4.889 124.916 119.914 0.189 0.000 2.599 309 V HA -0.054 4.066 4.120 0.001 0.000 0.300 309 V C 0.576 176.736 176.094 0.110 0.000 1.034 309 V CA -0.331 62.031 62.300 0.104 0.000 1.115 309 V CB -0.181 31.653 31.823 0.018 0.000 0.934 309 V HN 0.349 nan 8.190 nan 0.000 0.485 310 I N 5.374 125.993 120.570 0.080 0.000 2.710 310 I HA 0.074 4.244 4.170 0.001 0.000 0.286 310 I C 1.103 177.262 176.117 0.070 0.000 1.181 310 I CA 0.407 61.753 61.300 0.075 0.000 1.430 310 I CB -0.342 37.694 38.000 0.060 0.000 1.367 310 I HN 0.623 nan 8.210 nan 0.000 0.577 311 R N 3.411 123.962 120.500 0.085 0.000 2.537 311 R HA 0.005 4.346 4.340 0.001 0.000 0.280 311 R C -0.142 176.239 176.300 0.135 0.000 1.058 311 R CA -0.298 55.876 56.100 0.122 0.000 1.057 311 R CB 0.309 30.665 30.300 0.094 0.000 0.973 311 R HN 0.458 nan 8.270 nan 0.000 0.438 312 D N 2.642 123.151 120.400 0.181 0.000 2.411 312 D HA 0.045 4.686 4.640 0.001 0.000 0.225 312 D C 0.388 176.863 176.300 0.291 0.000 1.156 312 D CA -0.070 54.032 54.000 0.170 0.000 0.874 312 D CB 0.564 41.417 40.800 0.088 0.000 1.034 312 D HN 0.339 nan 8.370 nan 0.000 0.502 313 R N 2.675 123.299 120.500 0.207 0.000 2.328 313 R HA 0.112 4.453 4.340 0.001 0.000 0.206 313 R C 0.706 177.116 176.300 0.185 0.000 0.990 313 R CA 0.058 56.278 56.100 0.199 0.000 1.085 313 R CB 0.296 30.663 30.300 0.112 0.000 0.998 313 R HN 0.332 nan 8.270 nan 0.000 0.484 314 N N -0.749 118.071 118.700 0.200 0.000 2.220 314 N HA -0.054 4.687 4.740 0.001 0.000 0.195 314 N C 0.708 176.346 175.510 0.212 0.000 1.123 314 N CA 0.167 53.316 53.050 0.166 0.000 0.874 314 N CB 0.400 38.969 38.487 0.135 0.000 0.995 314 N HN 0.396 nan 8.380 nan 0.000 0.498 315 W N 1.486 122.808 121.300 0.037 0.000 2.580 315 W HA 0.065 4.725 4.660 -0.001 0.000 0.287 315 W C 0.449 176.942 176.519 -0.044 0.000 1.175 315 W CA 0.601 57.929 57.345 -0.029 0.000 1.409 315 W CB -0.092 29.319 29.460 -0.081 0.000 1.101 315 W HN -0.044 nan 8.180 nan 0.000 0.558 316 H N 1.665 120.837 119.070 0.170 0.000 2.679 316 H HA 0.105 4.662 4.556 0.002 0.000 0.369 316 H C -1.738 173.599 175.328 0.015 0.000 1.178 316 H CA -0.658 55.430 56.048 0.066 0.000 1.419 316 H CB 0.274 30.107 29.762 0.119 0.000 1.458 316 H HN -0.119 nan 8.280 nan 0.000 0.605 317 P HA 0.035 nan 4.420 nan 0.000 0.272 317 P C -0.045 177.315 177.300 0.099 0.000 1.223 317 P CA -0.380 62.770 63.100 0.083 0.000 0.784 317 P CB 1.216 32.962 31.700 0.077 0.000 0.923 318 K N 0.843 121.288 120.400 0.075 0.000 2.107 318 K HA 0.315 4.636 4.320 0.001 0.000 0.251 318 K C 1.437 178.077 176.600 0.067 0.000 1.012 318 K CA -0.367 55.961 56.287 0.068 0.000 0.920 318 K CB 0.582 33.114 32.500 0.054 0.000 1.033 318 K HN 0.435 nan 8.250 nan 0.000 0.478 319 A N 1.516 124.367 122.820 0.052 0.000 1.873 319 A HA -0.097 4.223 4.320 0.001 0.000 0.215 319 A C 0.815 178.419 177.584 0.034 0.000 1.186 319 A CA 0.991 53.053 52.037 0.042 0.000 0.616 319 A CB -0.189 18.827 19.000 0.027 0.000 0.823 319 A HN 0.437 nan 8.150 nan 0.000 0.442 320 L N 2.088 123.329 121.223 0.029 0.000 2.268 320 L HA 0.428 4.769 4.340 0.001 0.000 0.289 320 L C -0.178 176.714 176.870 0.037 0.000 1.064 320 L CA 0.683 55.536 54.840 0.021 0.000 0.824 320 L CB 0.591 42.658 42.059 0.014 0.000 1.202 320 L HN 0.255 nan 8.230 nan 0.000 0.433 321 T N 2.512 117.097 114.554 0.051 0.000 3.133 321 T HA 0.395 4.746 4.350 0.001 0.000 0.368 321 T C -1.950 172.799 174.700 0.082 0.000 1.190 321 T CA -1.476 60.671 62.100 0.078 0.000 1.282 321 T CB 0.977 69.921 68.868 0.127 0.000 1.042 321 T HN 0.333 nan 8.240 nan 0.000 0.536 322 P HA -0.193 nan 4.420 nan 0.000 0.220 322 P C 1.148 178.480 177.300 0.054 0.000 1.155 322 P CA 1.316 64.437 63.100 0.034 0.000 0.880 322 P CB 0.102 31.814 31.700 0.019 0.000 0.790 323 D N -2.797 117.648 120.400 0.075 0.000 2.218 323 D HA -0.153 4.488 4.640 0.001 0.000 0.204 323 D C 0.600 176.997 176.300 0.163 0.000 0.976 323 D CA 0.928 54.976 54.000 0.080 0.000 0.853 323 D CB -0.566 40.270 40.800 0.062 0.000 0.939 323 D HN 0.241 nan 8.370 nan 0.000 0.481 324 Y N 2.335 122.670 120.300 0.059 0.000 2.676 324 Y HA 0.181 4.732 4.550 0.001 0.000 0.338 324 Y C 1.065 177.014 175.900 0.082 0.000 1.057 324 Y CA -1.189 56.990 58.100 0.133 0.000 1.314 324 Y CB -0.215 38.339 38.460 0.156 0.000 1.164 324 Y HN -0.253 nan 8.280 nan 0.000 0.509 325 K N 1.564 122.036 120.400 0.120 0.000 2.089 325 K HA -0.185 4.135 4.320 0.001 0.000 0.210 325 K C 1.471 178.001 176.600 -0.116 0.000 1.048 325 K CA 2.281 58.555 56.287 -0.021 0.000 0.926 325 K CB -0.055 32.428 32.500 -0.029 0.000 0.714 325 K HN 0.534 nan 8.250 nan 0.000 0.448 326 T N 0.700 115.131 114.554 -0.205 0.000 3.007 326 T HA -0.099 4.251 4.350 0.001 0.000 0.270 326 T C 1.948 176.457 174.700 -0.318 0.000 1.107 326 T CA 1.392 63.352 62.100 -0.235 0.000 1.118 326 T CB -0.186 68.575 68.868 -0.178 0.000 0.889 326 T HN 0.378 nan 8.240 nan 0.000 0.506 327 S N 0.967 116.393 115.700 -0.457 0.000 2.489 327 S HA 0.062 4.533 4.470 0.001 0.000 0.228 327 S C 1.949 176.469 174.600 -0.133 0.000 0.995 327 S CA 0.154 58.175 58.200 -0.297 0.000 0.934 327 S CB -0.686 62.356 63.200 -0.264 0.000 0.771 327 S HN 0.517 nan 8.310 nan 0.000 0.522 328 I N 1.837 122.342 120.570 -0.108 0.000 2.179 328 I HA -0.088 4.083 4.170 0.001 0.000 0.242 328 I C 2.895 178.984 176.117 -0.047 0.000 1.088 328 I CA 1.427 62.693 61.300 -0.057 0.000 1.357 328 I CB -0.453 37.521 38.000 -0.044 0.000 1.051 328 I HN 0.468 nan 8.210 nan 0.000 0.409 329 A N 0.164 122.952 122.820 -0.054 0.000 2.195 329 A HA 0.098 4.419 4.320 0.001 0.000 0.210 329 A C 1.769 179.331 177.584 -0.037 0.000 1.165 329 A CA 0.279 52.293 52.037 -0.039 0.000 0.806 329 A CB -0.148 18.832 19.000 -0.034 0.000 0.847 329 A HN 0.306 nan 8.150 nan 0.000 0.482 330 R N 0.674 121.142 120.500 -0.053 0.000 2.696 330 R HA 0.192 4.532 4.340 0.001 0.000 0.355 330 R C -0.657 175.623 176.300 -0.032 0.000 1.138 330 R CA 0.364 56.438 56.100 -0.043 0.000 1.059 330 R CB 0.344 30.612 30.300 -0.053 0.000 1.380 330 R HN 0.461 nan 8.270 nan 0.000 0.578 331 S N -0.237 115.448 115.700 -0.025 0.000 2.521 331 S HA 0.576 5.047 4.470 0.001 0.000 0.295 331 S C -2.691 171.906 174.600 -0.005 0.000 1.098 331 S CA -1.755 56.438 58.200 -0.012 0.000 0.999 331 S CB 2.272 65.465 63.200 -0.012 0.000 1.034 331 S HN -0.120 nan 8.310 nan 0.000 0.483 332 P HA 0.397 nan 4.420 nan 0.000 0.271 332 P C 0.408 177.711 177.300 0.005 0.000 1.216 332 P CA -0.636 62.466 63.100 0.003 0.000 0.771 332 P CB 0.539 32.243 31.700 0.007 0.000 0.864 333 R N 0.762 121.264 120.500 0.004 0.000 2.223 333 R HA 0.105 4.446 4.340 0.001 0.000 0.198 333 R C 0.553 176.857 176.300 0.007 0.000 0.984 333 R CA 0.629 56.732 56.100 0.005 0.000 1.018 333 R CB 0.121 30.422 30.300 0.003 0.000 0.945 333 R HN 0.584 nan 8.270 nan 0.000 0.479 334 Q N 0.190 119.995 119.800 0.007 0.000 2.227 334 Q HA 0.429 4.770 4.340 0.001 0.000 0.245 334 Q C -0.376 175.630 176.000 0.011 0.000 0.926 334 Q CA -0.382 55.426 55.803 0.009 0.000 0.895 334 Q CB 1.542 30.285 28.738 0.008 0.000 1.230 334 Q HN 0.061 nan 8.270 nan 0.000 0.450 335 A N 2.085 124.912 122.820 0.012 0.000 2.425 335 A HA 0.310 4.631 4.320 0.001 0.000 0.242 335 A C 0.023 177.615 177.584 0.014 0.000 1.077 335 A CA -0.347 51.699 52.037 0.015 0.000 0.781 335 A CB 0.099 19.108 19.000 0.016 0.000 1.020 335 A HN 0.668 nan 8.150 nan 0.000 0.494 336 L N 1.769 123.001 121.223 0.016 0.000 2.380 336 L HA 0.225 4.566 4.340 0.001 0.000 0.273 336 L C -0.273 176.607 176.870 0.016 0.000 1.138 336 L CA -0.527 54.322 54.840 0.015 0.000 0.832 336 L CB 0.817 42.886 42.059 0.016 0.000 1.124 336 L HN 0.400 nan 8.230 nan 0.000 0.454 337 V N 2.497 122.420 119.914 0.015 0.000 2.406 337 V HA 0.112 4.233 4.120 0.001 0.000 0.272 337 V C 0.467 176.572 176.094 0.019 0.000 1.043 337 V CA -0.262 62.047 62.300 0.016 0.000 0.915 337 V CB 1.234 33.066 31.823 0.014 0.000 0.988 337 V HN 0.781 nan 8.190 nan 0.000 0.466 338 S N 6.544 122.256 115.700 0.021 0.000 2.505 338 S HA 0.605 5.076 4.470 0.001 0.000 0.276 338 S C -0.119 174.496 174.600 0.025 0.000 1.274 338 S CA -0.295 57.920 58.200 0.025 0.000 1.053 338 S CB 0.237 63.453 63.200 0.027 0.000 0.919 338 S HN 0.659 nan 8.310 nan 0.000 0.490 339 I N 1.118 121.705 120.570 0.027 0.000 2.689 339 I HA 0.694 4.864 4.170 0.001 0.000 0.299 339 I C -2.409 173.729 176.117 0.035 0.000 1.059 339 I CA -2.504 58.813 61.300 0.028 0.000 1.055 339 I CB 1.407 39.422 38.000 0.025 0.000 1.243 339 I HN 0.339 nan 8.210 nan 0.000 0.425 340 P HA 0.231 nan 4.420 nan 0.000 0.274 340 P C -1.170 176.158 177.300 0.048 0.000 1.246 340 P CA -0.326 62.799 63.100 0.043 0.000 0.795 340 P CB 0.744 32.467 31.700 0.039 0.000 1.006 341 Q N 0.350 120.186 119.800 0.060 0.000 2.314 341 Q HA 0.375 4.715 4.340 0.001 0.000 0.258 341 Q C 0.443 176.479 176.000 0.061 0.000 0.954 341 Q CA -0.074 55.773 55.803 0.074 0.000 0.890 341 Q CB 0.874 29.678 28.738 0.111 0.000 1.210 341 Q HN 0.622 nan 8.270 nan 0.000 0.410 342 S N 1.073 116.809 115.700 0.059 0.000 2.851 342 S HA 0.390 4.861 4.470 0.001 0.000 0.317 342 S C 0.633 175.264 174.600 0.052 0.000 1.144 342 S CA -0.890 57.338 58.200 0.046 0.000 0.862 342 S CB 0.358 63.579 63.200 0.034 0.000 1.259 342 S HN 0.737 nan 8.310 nan 0.000 0.564 343 I N 1.209 121.803 120.570 0.039 0.000 2.454 343 I HA -0.136 4.035 4.170 0.001 0.000 0.254 343 I C 1.898 178.035 176.117 0.034 0.000 1.156 343 I CA 1.306 62.629 61.300 0.038 0.000 1.433 343 I CB -0.272 37.742 38.000 0.024 0.000 1.082 343 I HN 0.712 nan 8.210 nan 0.000 0.432 344 S N 0.382 116.099 115.700 0.028 0.000 2.406 344 S HA -0.135 4.335 4.470 0.001 0.000 0.228 344 S C 1.610 176.221 174.600 0.018 0.000 1.020 344 S CA 1.263 59.474 58.200 0.019 0.000 0.965 344 S CB -0.069 63.141 63.200 0.016 0.000 0.798 344 S HN 0.507 nan 8.310 nan 0.000 0.488 345 E N 0.269 120.487 120.200 0.031 0.000 2.290 345 E HA 0.032 4.383 4.350 0.001 0.000 0.197 345 E C 2.101 178.723 176.600 0.036 0.000 0.948 345 E CA 0.972 57.387 56.400 0.025 0.000 0.895 345 E CB -0.159 29.565 29.700 0.041 0.000 0.865 345 E HN 0.569 nan 8.360 nan 0.000 0.486 346 T N -1.506 113.115 114.554 0.112 0.000 3.129 346 T HA 0.046 4.397 4.350 0.001 0.000 0.251 346 T C 0.923 175.744 174.700 0.202 0.000 1.117 346 T CA 0.397 62.651 62.100 0.258 0.000 1.034 346 T CB -0.413 68.632 68.868 0.295 0.000 0.968 346 T HN 0.131 nan 8.240 nan 0.000 0.526 347 T N -1.664 112.936 114.554 0.077 0.000 2.950 347 T HA 0.784 5.134 4.350 0.001 0.000 0.288 347 T C -0.021 174.675 174.700 -0.007 0.000 1.035 347 T CA -0.478 61.648 62.100 0.045 0.000 1.028 347 T CB 1.965 70.850 68.868 0.029 0.000 1.109 347 T HN 0.497 nan 8.240 nan 0.000 0.514 348 G N 0.653 109.440 108.800 -0.021 0.000 2.576 348 G HA2 0.655 4.616 3.960 0.001 0.000 0.290 348 G HA3 0.655 4.616 3.960 0.001 0.000 0.290 348 G C -3.091 171.751 174.900 -0.096 0.000 1.442 348 G CA -1.183 43.888 45.100 -0.048 0.000 0.792 348 G HN 0.799 nan 8.290 nan 0.000 0.491 349 P HA 0.204 nan 4.420 nan 0.000 0.271 349 P C -1.059 175.943 177.300 -0.497 0.000 1.216 349 P CA -0.377 62.480 63.100 -0.406 0.000 0.776 349 P CB 1.228 32.567 31.700 -0.601 0.000 0.881 350 N N 2.093 120.494 118.700 -0.498 0.000 2.417 350 N HA 0.200 4.941 4.740 0.001 0.000 0.274 350 N C -0.806 174.458 175.510 -0.410 0.000 0.987 350 N CA -0.467 52.397 53.050 -0.310 0.000 0.912 350 N CB 0.582 38.974 38.487 -0.158 0.000 1.177 350 N HN 0.212 nan 8.380 nan 0.000 0.490 351 F N 1.530 121.501 119.950 0.034 0.000 2.730 351 F HA 0.238 4.766 4.527 0.001 0.000 0.295 351 F C 1.907 177.769 175.800 0.103 0.000 1.143 351 F CA -0.373 57.666 58.000 0.065 0.000 1.367 351 F CB 0.450 39.529 39.000 0.131 0.000 0.970 351 F HN 0.407 nan 8.300 nan 0.000 0.514 352 S N -0.884 114.865 115.700 0.082 0.000 2.402 352 S HA -0.189 4.282 4.470 0.001 0.000 0.229 352 S C 1.330 175.944 174.600 0.022 0.000 1.021 352 S CA 1.271 59.471 58.200 0.001 0.000 0.974 352 S CB -0.411 62.635 63.200 -0.257 0.000 0.800 352 S HN 0.589 nan 8.310 nan 0.000 0.484 353 H N -0.457 118.691 119.070 0.130 0.000 2.526 353 H HA 0.320 4.877 4.556 0.002 0.000 0.274 353 H C -0.026 175.314 175.328 0.019 0.000 0.999 353 H CA -0.602 55.489 56.048 0.072 0.000 1.157 353 H CB 0.146 29.929 29.762 0.035 0.000 1.407 353 H HN 0.147 nan 8.280 nan 0.000 0.568 354 L N 1.582 122.837 121.223 0.054 0.000 2.416 354 L HA 0.224 4.565 4.340 0.001 0.000 0.272 354 L C 0.932 177.567 176.870 -0.391 0.000 1.161 354 L CA -0.063 54.650 54.840 -0.213 0.000 0.845 354 L CB 0.711 42.533 42.059 -0.395 0.000 1.119 354 L HN 0.144 nan 8.230 nan 0.000 0.464 355 G N 5.161 113.798 108.800 -0.271 0.000 2.605 355 G HA2 0.218 4.179 3.960 0.001 0.000 0.301 355 G HA3 0.218 4.179 3.960 0.001 0.000 0.301 355 G C -0.504 174.272 174.900 -0.207 0.000 0.881 355 G CA -0.361 44.644 45.100 -0.159 0.000 1.553 355 G HN 0.424 nan 8.290 nan 0.000 0.483 356 F N 1.662 121.641 119.950 0.049 0.000 2.427 356 F HA 0.446 4.974 4.527 0.001 0.000 0.352 356 F C 1.299 177.122 175.800 0.037 0.000 1.100 356 F CA -0.261 57.767 58.000 0.047 0.000 1.191 356 F CB 1.332 40.361 39.000 0.049 0.000 1.128 356 F HN 0.451 nan 8.300 nan 0.000 0.533 357 G N 0.970 109.901 108.800 0.219 0.000 2.572 357 G HA2 0.408 4.369 3.960 0.001 0.000 0.261 357 G HA3 0.408 4.369 3.960 0.001 0.000 0.261 357 G C 0.749 175.719 174.900 0.115 0.000 1.197 357 G CA -0.206 44.963 45.100 0.116 0.000 0.870 357 G HN 0.892 nan 8.290 nan 0.000 0.548 358 A N -0.061 122.742 122.820 -0.028 0.000 1.972 358 A HA -0.052 4.269 4.320 0.001 0.000 0.219 358 A C 1.572 179.147 177.584 -0.014 0.000 1.169 358 A CA 1.336 53.311 52.037 -0.103 0.000 0.635 358 A CB -0.320 18.480 19.000 -0.334 0.000 0.810 358 A HN 0.624 nan 8.150 nan 0.000 0.446 359 H N -0.921 118.233 119.070 0.140 0.000 2.528 359 H HA 0.158 4.715 4.556 0.001 0.000 0.282 359 H C 0.286 175.665 175.328 0.085 0.000 1.097 359 H CA -0.161 55.920 56.048 0.056 0.000 1.121 359 H CB -0.007 29.772 29.762 0.027 0.000 1.590 359 H HN 0.392 nan 8.280 nan 0.000 0.553 360 D N 0.302 120.880 120.400 0.297 0.000 2.221 360 D HA -0.138 4.502 4.640 0.001 0.000 0.204 360 D C 1.855 178.363 176.300 0.347 0.000 0.982 360 D CA 1.271 55.449 54.000 0.298 0.000 0.857 360 D CB -0.020 40.987 40.800 0.344 0.000 0.934 360 D HN 0.761 nan 8.370 nan 0.000 0.475 361 H N -2.573 116.638 119.070 0.236 0.000 2.592 361 H HA 0.220 4.776 4.556 0.001 0.000 0.265 361 H C -0.057 175.477 175.328 0.342 0.000 0.955 361 H CA -0.216 56.015 56.048 0.305 0.000 1.175 361 H CB 0.329 30.111 29.762 0.033 0.000 1.433 361 H HN -0.200 nan 8.280 nan 0.000 0.537 362 D N 1.102 121.386 120.400 -0.194 0.000 2.473 362 D HA 0.093 4.734 4.640 0.001 0.000 0.226 362 D C 0.302 176.617 176.300 0.025 0.000 1.089 362 D CA -0.518 53.402 54.000 -0.134 0.000 0.883 362 D CB 1.042 41.668 40.800 -0.290 0.000 1.029 362 D HN 0.214 nan 8.370 nan 0.000 0.517 363 L N 3.385 124.670 121.223 0.104 0.000 2.622 363 L HA 0.004 4.345 4.340 0.001 0.000 0.233 363 L C 1.913 178.892 176.870 0.182 0.000 1.156 363 L CA 0.461 55.363 54.840 0.104 0.000 0.866 363 L CB -0.186 41.954 42.059 0.136 0.000 0.980 363 L HN 0.410 nan 8.230 nan 0.000 0.448 364 L N -1.529 119.777 121.223 0.139 0.000 2.446 364 L HA 0.045 4.386 4.340 0.001 0.000 0.219 364 L C 1.670 178.575 176.870 0.058 0.000 1.116 364 L CA 1.412 56.328 54.840 0.127 0.000 0.844 364 L CB -0.005 42.099 42.059 0.074 0.000 0.970 364 L HN 0.200 nan 8.230 nan 0.000 0.457 365 L N -1.354 119.861 121.223 -0.014 0.000 2.840 365 L HA 0.151 4.492 4.340 0.001 0.000 0.249 365 L C 1.397 178.265 176.870 -0.003 0.000 1.119 365 L CA 0.091 54.875 54.840 -0.094 0.000 0.930 365 L CB -0.105 41.712 42.059 -0.404 0.000 1.295 365 L HN 0.253 nan 8.230 nan 0.000 0.534 366 N N 0.027 118.771 118.700 0.072 0.000 2.571 366 N HA -0.165 4.576 4.740 0.001 0.000 0.189 366 N C 1.185 176.792 175.510 0.162 0.000 1.154 366 N CA 0.959 54.090 53.050 0.135 0.000 0.907 366 N CB -0.125 38.445 38.487 0.140 0.000 0.977 366 N HN 0.279 nan 8.380 nan 0.000 0.449 367 F N 0.874 120.812 119.950 -0.020 0.000 2.557 367 F HA 0.338 4.866 4.527 0.002 0.000 0.278 367 F C 0.268 176.068 175.800 0.000 0.000 1.051 367 F CA -0.550 57.433 58.000 -0.029 0.000 1.357 367 F CB -0.218 38.743 39.000 -0.066 0.000 1.104 367 F HN 0.002 nan 8.300 nan 0.000 0.654 368 N N 2.186 120.939 118.700 0.089 0.000 2.606 368 N HA -0.271 4.470 4.740 0.001 0.000 0.326 368 N C -0.306 175.161 175.510 -0.072 0.000 1.177 368 N CA 0.516 53.580 53.050 0.023 0.000 0.715 368 N CB -0.217 38.278 38.487 0.014 0.000 1.022 368 N HN 0.431 nan 8.380 nan 0.000 0.557 369 N N 2.219 120.902 118.700 -0.028 0.000 2.275 369 N HA 0.141 4.882 4.740 0.001 0.000 0.236 369 N C 0.693 176.198 175.510 -0.009 0.000 1.154 369 N CA 0.697 53.714 53.050 -0.055 0.000 0.866 369 N CB 0.802 39.262 38.487 -0.045 0.000 1.093 369 N HN 0.790 nan 8.380 nan 0.000 0.515 370 G N -0.185 108.617 108.800 0.005 0.000 2.155 370 G HA2 -0.024 3.936 3.960 0.001 0.000 0.135 370 G HA3 -0.024 3.936 3.960 0.001 0.000 0.135 370 G C 0.113 175.027 174.900 0.023 0.000 1.023 370 G CA -0.340 44.766 45.100 0.011 0.000 0.688 370 G HN 0.617 nan 8.290 nan 0.000 0.499 371 G N -1.458 107.364 108.800 0.036 0.000 2.342 371 G HA2 0.626 4.587 3.960 0.001 0.000 0.297 371 G HA3 0.626 4.587 3.960 0.001 0.000 0.297 371 G C -1.811 173.122 174.900 0.056 0.000 1.313 371 G CA -0.686 44.438 45.100 0.041 0.000 0.830 371 G HN 0.807 nan 8.290 nan 0.000 0.506 372 L N 1.220 122.472 121.223 0.048 0.000 2.322 372 L HA 0.623 4.964 4.340 0.001 0.000 0.279 372 L C -1.953 174.954 176.870 0.061 0.000 1.036 372 L CA -1.754 53.117 54.840 0.053 0.000 0.807 372 L CB 1.379 43.456 42.059 0.030 0.000 1.226 372 L HN 0.269 nan 8.230 nan 0.000 0.433 373 P HA 0.273 nan 4.420 nan 0.000 0.275 373 P C -0.693 176.589 177.300 -0.029 0.000 1.228 373 P CA -0.159 62.968 63.100 0.045 0.000 0.786 373 P CB 0.504 32.240 31.700 0.061 0.000 0.927 374 I N 2.019 122.556 120.570 -0.056 0.000 2.371 374 I HA 0.570 4.741 4.170 0.001 0.000 0.290 374 I C 0.990 177.030 176.117 -0.128 0.000 1.028 374 I CA 0.695 61.954 61.300 -0.069 0.000 1.345 374 I CB 0.307 38.279 38.000 -0.047 0.000 1.407 374 I HN 0.531 nan 8.210 nan 0.000 0.501 375 G N 4.525 113.258 108.800 -0.112 0.000 2.353 375 G HA2 0.034 3.995 3.960 0.001 0.000 0.308 375 G HA3 0.034 3.995 3.960 0.001 0.000 0.308 375 G C -1.384 173.452 174.900 -0.106 0.000 1.418 375 G CA -1.024 43.992 45.100 -0.139 0.000 0.966 375 G HN 0.542 nan 8.290 nan 0.000 0.638 376 E N 0.930 121.065 120.200 -0.108 0.000 2.159 376 E HA 0.240 4.591 4.350 0.001 0.000 0.272 376 E C 0.395 176.967 176.600 -0.047 0.000 1.138 376 E CA -0.019 56.339 56.400 -0.070 0.000 0.915 376 E CB 0.513 30.167 29.700 -0.077 0.000 1.028 376 E HN 0.361 nan 8.360 nan 0.000 0.423 377 R N 3.543 124.034 120.500 -0.015 0.000 2.404 377 R HA 0.183 4.524 4.340 0.001 0.000 0.315 377 R C 0.262 176.597 176.300 0.059 0.000 1.032 377 R CA 0.236 56.347 56.100 0.018 0.000 0.992 377 R CB -0.330 29.983 30.300 0.021 0.000 0.959 377 R HN 0.526 nan 8.270 nan 0.000 0.428 378 I N -0.812 119.817 120.570 0.099 0.000 2.969 378 I HA 0.575 4.746 4.170 0.001 0.000 0.307 378 I C -0.665 175.578 176.117 0.210 0.000 1.149 378 I CA -1.311 60.095 61.300 0.178 0.000 1.008 378 I CB 2.042 40.206 38.000 0.273 0.000 1.232 378 I HN 0.351 nan 8.210 nan 0.000 0.435 379 I N 3.803 124.515 120.570 0.236 0.000 2.404 379 I HA 0.483 4.654 4.170 0.001 0.000 0.293 379 I C -0.858 175.453 176.117 0.324 0.000 0.992 379 I CA -1.065 60.380 61.300 0.240 0.000 1.149 379 I CB 2.119 40.213 38.000 0.156 0.000 1.315 379 I HN 0.308 nan 8.210 nan 0.000 0.446 380 V N 5.852 126.000 119.914 0.390 0.000 2.350 380 V HA 0.774 4.895 4.120 0.001 0.000 0.285 380 V C 0.027 176.362 176.094 0.402 0.000 1.014 380 V CA -0.276 62.304 62.300 0.467 0.000 0.831 380 V CB 1.182 33.356 31.823 0.585 0.000 1.000 380 V HN 0.855 nan 8.190 nan 0.000 0.433 381 A N 3.634 126.559 122.820 0.175 0.000 2.527 381 A HA 1.088 5.408 4.320 0.001 0.000 0.293 381 A C 0.001 177.392 177.584 -0.320 0.000 1.117 381 A CA -0.081 51.844 52.037 -0.186 0.000 0.723 381 A CB 2.255 21.198 19.000 -0.096 0.000 1.313 381 A HN 1.454 nan 8.150 nan 0.000 0.411 382 G N -0.450 107.962 108.800 -0.647 0.000 2.325 382 G HA2 0.522 4.482 3.960 0.001 0.000 0.295 382 G HA3 0.522 4.482 3.960 0.001 0.000 0.295 382 G C -1.573 173.234 174.900 -0.154 0.000 1.274 382 G CA -0.651 44.287 45.100 -0.271 0.000 0.857 382 G HN 0.783 nan 8.290 nan 0.000 0.499 383 R N -0.883 119.591 120.500 -0.043 0.000 2.750 383 R HA 0.671 5.011 4.340 0.001 0.000 0.281 383 R C -1.332 174.954 176.300 -0.024 0.000 0.972 383 R CA -0.617 55.379 56.100 -0.173 0.000 0.912 383 R CB 2.327 32.360 30.300 -0.445 0.000 1.187 383 R HN 0.391 nan 8.270 nan 0.000 0.464 384 V N 5.279 125.184 119.914 -0.014 0.000 2.328 384 V HA 0.341 4.461 4.120 0.001 0.000 0.278 384 V C 0.048 176.117 176.094 -0.041 0.000 1.021 384 V CA -0.534 61.768 62.300 0.005 0.000 0.838 384 V CB 1.062 32.921 31.823 0.060 0.000 0.999 384 V HN 0.571 nan 8.190 nan 0.000 0.447 385 V N 1.583 121.471 119.914 -0.045 0.000 3.113 385 V HA 0.851 4.971 4.120 0.001 0.000 0.316 385 V C -0.481 175.617 176.094 0.006 0.000 1.125 385 V CA -0.821 61.462 62.300 -0.029 0.000 1.026 385 V CB 2.249 34.043 31.823 -0.048 0.000 1.080 385 V HN 0.734 nan 8.190 nan 0.000 0.444 386 D N 0.140 120.563 120.400 0.039 0.000 2.549 386 D HA 0.264 4.904 4.640 0.001 0.000 0.270 386 D C 0.712 177.023 176.300 0.018 0.000 1.181 386 D CA -0.504 53.536 54.000 0.068 0.000 1.070 386 D CB 1.105 41.995 40.800 0.150 0.000 1.154 386 D HN 0.596 nan 8.370 nan 0.000 0.602 387 Q N -1.426 118.352 119.800 -0.038 0.000 2.364 387 Q HA -0.109 4.232 4.340 0.001 0.000 0.207 387 Q C 0.940 176.786 176.000 -0.256 0.000 0.970 387 Q CA 1.076 56.763 55.803 -0.192 0.000 0.888 387 Q CB -0.238 28.317 28.738 -0.305 0.000 0.951 387 Q HN 0.522 nan 8.270 nan 0.000 0.469 388 Y N -1.192 119.095 120.300 -0.023 0.000 2.482 388 Y HA 0.169 4.720 4.550 0.002 0.000 0.270 388 Y C 1.590 177.474 175.900 -0.026 0.000 1.152 388 Y CA 0.342 58.426 58.100 -0.026 0.000 1.292 388 Y CB 0.863 39.307 38.460 -0.026 0.000 1.070 388 Y HN 0.187 nan 8.280 nan 0.000 0.528 389 G N 0.647 109.501 108.800 0.091 0.000 2.175 389 G HA2 -0.305 3.656 3.960 0.001 0.000 0.244 389 G HA3 -0.305 3.656 3.960 0.001 0.000 0.244 389 G C 0.268 175.190 174.900 0.037 0.000 0.982 389 G CA -0.042 45.082 45.100 0.040 0.000 0.641 389 G HN 0.299 nan 8.290 nan 0.000 0.527 390 K N 1.309 121.749 120.400 0.068 0.000 2.322 390 K HA 0.445 4.766 4.320 0.001 0.000 0.283 390 K C -2.278 174.332 176.600 0.017 0.000 1.042 390 K CA -1.674 54.636 56.287 0.038 0.000 0.958 390 K CB 0.856 33.385 32.500 0.047 0.000 0.984 390 K HN 0.048 nan 8.250 nan 0.000 0.473 391 P HA -0.017 nan 4.420 nan 0.000 0.272 391 P C -1.140 176.158 177.300 -0.004 0.000 1.223 391 P CA -0.394 62.684 63.100 -0.037 0.000 0.784 391 P CB 0.732 32.395 31.700 -0.061 0.000 0.923 392 V N 4.709 124.622 119.914 -0.002 0.000 2.257 392 V HA 0.272 4.393 4.120 0.001 0.000 0.269 392 V C -1.831 174.280 176.094 0.028 0.000 1.040 392 V CA -1.660 60.659 62.300 0.032 0.000 0.813 392 V CB 0.665 32.520 31.823 0.053 0.000 1.065 392 V HN 0.578 nan 8.190 nan 0.000 0.457 393 P HA 0.279 nan 4.420 nan 0.000 0.278 393 P C -0.105 177.221 177.300 0.044 0.000 1.258 393 P CA -0.377 62.741 63.100 0.029 0.000 0.811 393 P CB 0.518 32.231 31.700 0.022 0.000 1.063 394 N N -2.530 116.196 118.700 0.043 0.000 2.716 394 N HA -0.154 4.587 4.740 0.001 0.000 0.250 394 N C -0.345 175.226 175.510 0.101 0.000 1.033 394 N CA 0.924 54.008 53.050 0.056 0.000 0.727 394 N CB -1.549 36.962 38.487 0.039 0.000 0.950 394 N HN 0.454 nan 8.380 nan 0.000 0.541 395 T N 0.142 114.759 114.554 0.106 0.000 2.888 395 T HA 0.561 4.912 4.350 0.001 0.000 0.284 395 T C -0.522 174.271 174.700 0.155 0.000 1.017 395 T CA -0.740 61.450 62.100 0.150 0.000 1.022 395 T CB 1.071 70.010 68.868 0.119 0.000 1.013 395 T HN 0.212 nan 8.240 nan 0.000 0.465 396 L N 5.537 126.882 121.223 0.203 0.000 2.281 396 L HA 0.578 4.919 4.340 0.001 0.000 0.285 396 L C -0.976 175.946 176.870 0.087 0.000 1.074 396 L CA 0.010 54.920 54.840 0.117 0.000 0.817 396 L CB 0.609 42.627 42.059 -0.069 0.000 1.168 396 L HN 0.370 nan 8.230 nan 0.000 0.434 397 V N 5.423 125.397 119.914 0.099 0.000 2.378 397 V HA 0.477 4.598 4.120 0.001 0.000 0.288 397 V C -0.188 176.018 176.094 0.187 0.000 1.016 397 V CA -0.660 61.718 62.300 0.130 0.000 0.840 397 V CB 1.362 33.232 31.823 0.079 0.000 0.994 397 V HN 0.763 nan 8.190 nan 0.000 0.431 398 E N 4.790 125.043 120.200 0.089 0.000 2.227 398 E HA 0.829 5.179 4.350 0.001 0.000 0.268 398 E C -0.779 175.718 176.600 -0.172 0.000 0.907 398 E CA -0.859 55.564 56.400 0.038 0.000 0.786 398 E CB 2.447 32.195 29.700 0.080 0.000 1.191 398 E HN 0.731 nan 8.360 nan 0.000 0.411 399 M N 0.397 119.830 119.600 -0.278 0.000 2.520 399 M HA 0.712 5.193 4.480 0.001 0.000 0.283 399 M C -2.009 174.267 176.300 -0.041 0.000 1.237 399 M CA -0.707 54.295 55.300 -0.496 0.000 0.885 399 M CB 1.251 33.036 32.600 -1.358 0.000 1.727 399 M HN 0.559 nan 8.290 nan 0.000 0.468 400 W N 1.070 122.197 121.300 -0.289 0.000 3.256 400 W HA 0.835 5.496 4.660 0.002 0.000 0.324 400 W C -1.674 174.834 176.519 -0.018 0.000 1.196 400 W CA -0.450 56.800 57.345 -0.158 0.000 1.206 400 W CB 0.839 30.212 29.460 -0.144 0.000 1.385 400 W HN 1.177 nan 8.180 nan 0.000 0.522 401 Q N 1.963 121.844 119.800 0.134 0.000 2.814 401 Q HA 0.857 5.197 4.340 0.001 0.000 0.322 401 Q C -1.282 174.820 176.000 0.171 0.000 0.888 401 Q CA -1.282 54.578 55.803 0.095 0.000 0.768 401 Q CB 1.642 30.413 28.738 0.055 0.000 1.443 401 Q HN 0.850 nan 8.270 nan 0.000 0.497 402 A N 0.773 123.672 122.820 0.131 0.000 2.248 402 A HA 0.630 4.950 4.320 0.001 0.000 0.316 402 A C -0.387 177.305 177.584 0.180 0.000 1.101 402 A CA -0.242 51.881 52.037 0.143 0.000 0.875 402 A CB 0.269 19.337 19.000 0.112 0.000 1.207 402 A HN 0.822 nan 8.150 nan 0.000 0.504 403 N N -0.719 118.045 118.700 0.106 0.000 2.431 403 N HA 0.405 5.146 4.740 0.001 0.000 0.289 403 N C 0.900 176.318 175.510 -0.154 0.000 1.277 403 N CA 0.193 53.166 53.050 -0.128 0.000 0.972 403 N CB -0.012 38.446 38.487 -0.049 0.000 1.143 403 N HN 0.617 nan 8.380 nan 0.000 0.578 404 A N -1.480 121.204 122.820 -0.227 0.000 2.076 404 A HA 0.039 4.360 4.320 0.001 0.000 0.220 404 A C 1.788 179.346 177.584 -0.042 0.000 1.160 404 A CA 1.698 53.643 52.037 -0.152 0.000 0.653 404 A CB -1.445 17.458 19.000 -0.161 0.000 0.801 404 A HN 0.816 nan 8.150 nan 0.000 0.455 405 G N -2.630 106.175 108.800 0.009 0.000 2.986 405 G HA2 0.389 4.349 3.960 0.001 0.000 0.213 405 G HA3 0.389 4.349 3.960 0.001 0.000 0.213 405 G C 1.038 176.091 174.900 0.255 0.000 1.156 405 G CA 0.500 45.658 45.100 0.097 0.000 0.763 405 G HN 1.606 nan 8.290 nan 0.000 0.547 406 G N -0.494 108.444 108.800 0.230 0.000 2.144 406 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 406 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 406 G C 0.276 175.334 174.900 0.264 0.000 0.988 406 G CA 0.119 45.436 45.100 0.361 0.000 0.659 406 G HN 0.652 nan 8.290 nan 0.000 0.522 407 R N 1.295 121.899 120.500 0.174 0.000 2.265 407 R HA 0.617 4.958 4.340 0.001 0.000 0.319 407 R C 0.070 176.390 176.300 0.033 0.000 1.006 407 R CA -0.333 55.826 56.100 0.098 0.000 0.880 407 R CB 0.426 30.763 30.300 0.062 0.000 1.077 407 R HN 0.407 nan 8.270 nan 0.000 0.454 408 E N 2.876 123.059 120.200 -0.029 0.000 2.204 408 E HA 0.233 4.584 4.350 0.001 0.000 0.276 408 E C -0.554 176.055 176.600 0.016 0.000 0.974 408 E CA -0.867 55.527 56.400 -0.010 0.000 0.815 408 E CB 1.641 31.303 29.700 -0.065 0.000 1.119 408 E HN 0.346 nan 8.360 nan 0.000 0.393 409 R N 3.238 123.739 120.500 0.003 0.000 3.710 409 R HA 0.029 4.370 4.340 0.001 0.000 0.201 409 R C -0.745 175.574 176.300 0.031 0.000 1.641 409 R CA 0.199 56.284 56.100 -0.026 0.000 1.390 409 R CB -0.369 29.844 30.300 -0.144 0.000 1.341 409 R HN 0.441 nan 8.270 nan 0.000 0.728 410 H N 0.788 119.828 119.070 -0.050 0.000 2.996 410 H HA 0.150 4.706 4.556 0.002 0.000 0.368 410 H C -0.087 175.225 175.328 -0.027 0.000 1.185 410 H CA -0.632 55.390 56.048 -0.044 0.000 1.160 410 H CB 1.768 31.502 29.762 -0.048 0.000 1.820 410 H HN 0.128 nan 8.280 nan 0.000 0.547 411 K N 1.629 122.050 120.400 0.035 0.000 2.147 411 K HA -0.037 4.283 4.320 0.001 0.000 0.205 411 K C 1.362 178.053 176.600 0.152 0.000 1.049 411 K CA 1.517 57.845 56.287 0.068 0.000 0.936 411 K CB 0.045 32.538 32.500 -0.012 0.000 0.722 411 K HN 0.531 nan 8.250 nan 0.000 0.446 412 N N 0.440 119.326 118.700 0.312 0.000 2.494 412 N HA -0.090 4.651 4.740 0.001 0.000 0.182 412 N C -0.250 175.300 175.510 0.065 0.000 1.076 412 N CA 0.145 53.284 53.050 0.148 0.000 0.908 412 N CB 0.134 38.680 38.487 0.098 0.000 0.967 412 N HN 0.092 nan 8.380 nan 0.000 0.449 413 D N 0.884 121.323 120.400 0.066 0.000 2.352 413 D HA 0.087 4.728 4.640 0.001 0.000 0.245 413 D C 0.113 176.446 176.300 0.055 0.000 1.224 413 D CA -0.189 53.826 54.000 0.024 0.000 0.879 413 D CB 0.432 41.224 40.800 -0.014 0.000 1.057 413 D HN -0.095 nan 8.370 nan 0.000 0.491 414 R N 3.335 123.876 120.500 0.067 0.000 2.515 414 R HA 0.052 4.393 4.340 0.001 0.000 0.294 414 R C -0.241 176.130 176.300 0.119 0.000 1.021 414 R CA -0.617 55.527 56.100 0.074 0.000 1.081 414 R CB -0.974 29.360 30.300 0.058 0.000 1.263 414 R HN 0.445 nan 8.270 nan 0.000 0.557 415 Y N 2.368 122.659 120.300 -0.015 0.000 2.526 415 Y HA -0.053 4.498 4.550 0.002 0.000 0.330 415 Y C 1.637 177.544 175.900 0.012 0.000 1.156 415 Y CA -0.821 57.276 58.100 -0.005 0.000 1.419 415 Y CB 0.686 39.135 38.460 -0.018 0.000 1.250 415 Y HN 0.128 nan 8.280 nan 0.000 0.540 416 L N 3.324 124.380 121.223 -0.278 0.000 2.447 416 L HA 0.125 4.466 4.340 0.001 0.000 0.225 416 L C 1.026 177.644 176.870 -0.421 0.000 1.148 416 L CA 0.780 55.439 54.840 -0.302 0.000 0.808 416 L CB -0.971 40.997 42.059 -0.151 0.000 0.928 416 L HN 0.618 nan 8.230 nan 0.000 0.448 417 A N 2.154 124.499 122.820 -0.791 0.000 2.488 417 A HA 0.437 4.757 4.320 0.001 0.000 0.249 417 A C -1.938 175.519 177.584 -0.211 0.000 1.083 417 A CA -1.109 50.655 52.037 -0.456 0.000 0.768 417 A CB -0.511 18.225 19.000 -0.440 0.000 1.017 417 A HN 0.228 nan 8.150 nan 0.000 0.496 418 P HA 0.228 nan 4.420 nan 0.000 0.272 418 P C -0.468 176.816 177.300 -0.026 0.000 1.230 418 P CA -0.188 62.877 63.100 -0.058 0.000 0.788 418 P CB 0.655 32.331 31.700 -0.040 0.000 0.949 419 L N 1.329 122.549 121.223 -0.005 0.000 2.436 419 L HA 0.223 4.563 4.340 0.001 0.000 0.265 419 L C 1.019 177.907 176.870 0.030 0.000 1.168 419 L CA -0.073 54.776 54.840 0.015 0.000 0.815 419 L CB 0.185 42.255 42.059 0.018 0.000 1.109 419 L HN 0.362 nan 8.230 nan 0.000 0.462 420 D N 3.625 124.055 120.400 0.050 0.000 2.373 420 D HA 0.177 4.818 4.640 0.001 0.000 0.227 420 D C -1.619 174.752 176.300 0.119 0.000 1.091 420 D CA -1.958 52.086 54.000 0.074 0.000 0.840 420 D CB 1.677 42.522 40.800 0.075 0.000 1.060 420 D HN 0.219 nan 8.370 nan 0.000 0.502 421 P HA -0.084 nan 4.420 nan 0.000 0.226 421 P C -0.053 177.453 177.300 0.342 0.000 1.146 421 P CA 0.782 64.012 63.100 0.215 0.000 0.773 421 P CB 0.329 32.111 31.700 0.138 0.000 0.772 422 N N -1.932 116.947 118.700 0.298 0.000 2.204 422 N HA 0.187 4.928 4.740 0.001 0.000 0.219 422 N C -0.679 175.079 175.510 0.414 0.000 1.151 422 N CA -0.298 52.967 53.050 0.358 0.000 0.867 422 N CB 0.202 38.813 38.487 0.207 0.000 1.043 422 N HN 0.062 nan 8.380 nan 0.000 0.516 423 F N -0.486 119.487 119.950 0.039 0.000 2.539 423 F HA 0.536 5.063 4.527 0.001 0.000 0.318 423 F C 0.982 176.386 175.800 -0.659 0.000 1.135 423 F CA -0.850 57.048 58.000 -0.170 0.000 0.915 423 F CB 1.519 40.455 39.000 -0.107 0.000 1.176 423 F HN -0.073 nan 8.300 nan 0.000 0.440 424 G N 1.806 109.846 108.800 -1.267 0.000 2.570 424 G HA2 0.352 4.313 3.960 0.001 0.000 0.209 424 G HA3 0.352 4.313 3.960 0.001 0.000 0.209 424 G C 1.002 175.365 174.900 -0.894 0.000 1.168 424 G CA 0.305 44.675 45.100 -1.217 0.000 0.831 424 G HN 1.620 nan 8.290 nan 0.000 0.564 425 G N -1.327 106.780 108.800 -1.155 0.000 2.131 425 G HA2 -0.057 3.903 3.960 0.001 0.000 0.201 425 G HA3 -0.057 3.903 3.960 0.001 0.000 0.201 425 G C -0.164 174.587 174.900 -0.249 0.000 1.000 425 G CA 0.026 44.732 45.100 -0.656 0.000 0.680 425 G HN 1.042 nan 8.290 nan 0.000 0.514 426 V N -0.423 119.347 119.914 -0.240 0.000 2.604 426 V HA 0.971 5.092 4.120 0.001 0.000 0.305 426 V C 0.575 176.631 176.094 -0.063 0.000 1.043 426 V CA -0.119 62.125 62.300 -0.093 0.000 0.888 426 V CB 1.870 33.648 31.823 -0.075 0.000 0.995 426 V HN 1.218 nan 8.190 nan 0.000 0.429 427 G N 3.366 112.136 108.800 -0.051 0.000 2.733 427 G HA2 0.824 4.784 3.960 0.001 0.000 0.297 427 G HA3 0.824 4.784 3.960 0.001 0.000 0.297 427 G C -1.228 173.760 174.900 0.146 0.000 1.422 427 G CA -0.886 44.237 45.100 0.037 0.000 0.942 427 G HN 0.914 nan 8.290 nan 0.000 0.510 431 T N -0.242 114.303 114.554 -0.014 0.000 2.926 431 T HA 0.458 4.808 4.350 0.001 0.000 0.307 431 T C 0.167 174.876 174.700 0.016 0.000 1.059 431 T CA -0.066 62.058 62.100 0.041 0.000 1.122 431 T CB 0.509 69.428 68.868 0.086 0.000 0.972 431 T HN 0.662 nan 8.240 nan 0.000 0.545 432 D N 1.540 121.963 120.400 0.038 0.000 2.398 432 D HA 0.181 4.822 4.640 0.001 0.000 0.264 432 D C 1.331 177.656 176.300 0.042 0.000 1.263 432 D CA -0.732 53.288 54.000 0.034 0.000 1.037 432 D CB -0.262 40.567 40.800 0.049 0.000 1.101 432 D HN 0.378 nan 8.370 nan 0.000 0.551 433 S N -1.160 114.565 115.700 0.043 0.000 2.419 433 S HA -0.125 4.346 4.470 0.001 0.000 0.235 433 S C 0.742 175.365 174.600 0.038 0.000 1.019 433 S CA 1.116 59.338 58.200 0.037 0.000 0.982 433 S CB -0.289 62.932 63.200 0.035 0.000 0.789 433 S HN 0.475 nan 8.310 nan 0.000 0.490 434 D N -0.186 120.254 120.400 0.066 0.000 2.363 434 D HA 0.262 4.903 4.640 0.001 0.000 0.214 434 D C 1.286 177.508 176.300 -0.130 0.000 1.093 434 D CA 0.489 54.511 54.000 0.035 0.000 0.837 434 D CB 0.559 41.472 40.800 0.189 0.000 0.948 434 D HN 0.458 nan 8.370 nan 0.000 0.507 435 G N 1.035 109.791 108.800 -0.073 0.000 2.143 435 G HA2 -0.302 3.659 3.960 0.001 0.000 0.249 435 G HA3 -0.302 3.659 3.960 0.001 0.000 0.249 435 G C 0.000 174.818 174.900 -0.138 0.000 0.981 435 G CA -0.142 44.889 45.100 -0.114 0.000 0.665 435 G HN 0.337 nan 8.290 nan 0.000 0.528 436 Y N 0.049 120.371 120.300 0.037 0.000 2.299 436 Y HA 0.565 5.115 4.550 0.001 0.000 0.326 436 Y C 0.754 176.676 175.900 0.037 0.000 1.164 436 Y CA -0.226 57.875 58.100 0.002 0.000 1.234 436 Y CB 0.724 39.151 38.460 -0.056 0.000 1.219 436 Y HN 0.419 nan 8.280 nan 0.000 0.497 437 Y N -0.679 119.709 120.300 0.147 0.000 2.605 437 Y HA 0.834 5.385 4.550 0.001 0.000 0.343 437 Y C -0.977 174.911 175.900 -0.020 0.000 1.036 437 Y CA -1.560 56.534 58.100 -0.010 0.000 1.065 437 Y CB 1.733 40.199 38.460 0.009 0.000 1.288 437 Y HN 0.445 nan 8.280 nan 0.000 0.481 438 S N 1.270 116.898 115.700 -0.120 0.000 2.543 438 S HA 0.770 5.240 4.470 0.001 0.000 0.273 438 S C -1.825 172.665 174.600 -0.184 0.000 1.152 438 S CA -0.704 57.439 58.200 -0.095 0.000 0.910 438 S CB 0.772 63.949 63.200 -0.039 0.000 1.105 438 S HN 0.661 nan 8.310 nan 0.000 0.465 439 F N 1.034 121.185 119.950 0.336 0.000 2.588 439 F HA 0.690 5.217 4.527 0.001 0.000 0.314 439 F C 0.379 176.314 175.800 0.226 0.000 1.069 439 F CA -0.835 57.345 58.000 0.300 0.000 0.931 439 F CB 2.247 41.423 39.000 0.294 0.000 1.260 439 F HN 0.593 nan 8.300 nan 0.000 0.465 440 R N 1.689 122.414 120.500 0.376 0.000 2.476 440 R HA 0.635 4.976 4.340 0.001 0.000 0.305 440 R C -1.165 175.275 176.300 0.234 0.000 0.965 440 R CA -0.029 56.215 56.100 0.240 0.000 0.867 440 R CB 1.979 32.361 30.300 0.137 0.000 1.176 440 R HN 0.888 nan 8.270 nan 0.000 0.447 441 T N 3.080 117.770 114.554 0.226 0.000 2.645 441 T HA 0.506 4.857 4.350 0.001 0.000 0.300 441 T C -1.090 173.685 174.700 0.126 0.000 1.210 441 T CA -0.680 61.560 62.100 0.234 0.000 1.034 441 T CB 0.887 69.916 68.868 0.267 0.000 1.537 441 T HN 0.546 nan 8.240 nan 0.000 0.492 442 I N -0.115 120.466 120.570 0.018 0.000 2.607 442 I HA 0.652 4.823 4.170 0.001 0.000 0.305 442 I C -0.109 175.915 176.117 -0.156 0.000 0.995 442 I CA -1.108 60.106 61.300 -0.143 0.000 1.148 442 I CB 1.411 39.197 38.000 -0.356 0.000 1.323 442 I HN 0.507 nan 8.210 nan 0.000 0.461 443 K N 5.936 126.215 120.400 -0.201 0.000 2.378 443 K HA 0.307 4.628 4.320 0.001 0.000 0.288 443 K C -2.237 174.173 176.600 -0.316 0.000 1.057 443 K CA -1.493 54.581 56.287 -0.354 0.000 0.971 443 K CB 0.478 32.683 32.500 -0.491 0.000 0.975 443 K HN 0.471 nan 8.250 nan 0.000 0.475 444 P HA 0.053 nan 4.420 nan 0.000 0.272 444 P C -0.264 176.956 177.300 -0.135 0.000 1.223 444 P CA -0.306 62.706 63.100 -0.148 0.000 0.784 444 P CB 0.985 32.639 31.700 -0.077 0.000 0.923 445 G N 1.924 110.702 108.800 -0.036 0.000 2.437 445 G HA2 0.540 4.501 3.960 0.001 0.000 0.319 445 G HA3 0.540 4.501 3.960 0.001 0.000 0.319 445 G C -2.561 172.412 174.900 0.121 0.000 1.158 445 G CA -1.594 43.522 45.100 0.027 0.000 0.899 445 G HN 0.362 nan 8.290 nan 0.000 0.502 446 P HA 0.269 nan 4.420 nan 0.000 0.272 446 P C -1.474 176.023 177.300 0.328 0.000 1.240 446 P CA 0.036 63.232 63.100 0.160 0.000 0.791 446 P CB 0.698 32.507 31.700 0.181 0.000 0.978 447 Y N -2.854 117.561 120.300 0.193 0.000 2.581 447 Y HA 0.677 5.228 4.550 0.002 0.000 0.337 447 Y C -3.128 172.552 175.900 -0.366 0.000 1.108 447 Y CA -3.197 54.818 58.100 -0.143 0.000 1.033 447 Y CB 0.709 39.039 38.460 -0.217 0.000 1.318 447 Y HN 0.183 nan 8.280 nan 0.000 0.459 448 P HA 0.302 nan 4.420 nan 0.000 0.282 448 P C -1.309 175.920 177.300 -0.117 0.000 1.259 448 P CA 0.007 62.592 63.100 -0.858 0.000 0.826 448 P CB 1.741 32.542 31.700 -1.498 0.000 1.064 449 W N 0.543 121.636 121.300 -0.346 0.000 3.167 449 W HA 0.426 5.086 4.660 0.001 0.000 0.324 449 W C -1.023 175.419 176.519 -0.129 0.000 1.230 449 W CA -1.218 56.043 57.345 -0.141 0.000 1.184 449 W CB 0.449 29.903 29.460 -0.009 0.000 1.414 449 W HN 0.222 nan 8.180 nan 0.000 0.551 450 R N 2.810 123.263 120.500 -0.077 0.000 2.429 450 R HA 0.123 4.464 4.340 0.001 0.000 0.302 450 R C -0.235 175.867 176.300 -0.330 0.000 1.268 450 R CA 0.176 56.156 56.100 -0.200 0.000 1.090 450 R CB 0.212 30.468 30.300 -0.072 0.000 1.102 450 R HN 0.565 nan 8.270 nan 0.000 0.522 451 N N 1.047 119.369 118.700 -0.630 0.000 3.379 451 N HA 0.126 4.866 4.740 0.001 0.000 0.197 451 N C 0.421 175.677 175.510 -0.424 0.000 1.350 451 N CA 0.343 52.987 53.050 -0.677 0.000 1.140 451 N CB 0.311 37.916 38.487 -1.470 0.000 1.164 451 N HN 0.385 nan 8.380 nan 0.000 0.627 452 G N -0.293 108.237 108.800 -0.450 0.000 2.557 452 G HA2 0.378 4.339 3.960 0.001 0.000 0.292 452 G HA3 0.378 4.339 3.960 0.001 0.000 0.292 452 G C -1.837 172.931 174.900 -0.221 0.000 1.237 452 G CA -0.791 44.158 45.100 -0.252 0.000 0.978 452 G HN 0.285 nan 8.290 nan 0.000 0.498 453 P HA 0.002 nan 4.420 nan 0.000 0.223 453 P C 0.524 177.783 177.300 -0.067 0.000 1.151 453 P CA 0.974 64.020 63.100 -0.091 0.000 0.787 453 P CB 0.389 32.061 31.700 -0.047 0.000 0.788 454 N N -0.299 118.375 118.700 -0.043 0.000 2.646 454 N HA 0.079 4.820 4.740 0.001 0.000 0.296 454 N C -1.422 174.155 175.510 0.112 0.000 1.886 454 N CA -0.164 52.930 53.050 0.073 0.000 0.855 454 N CB -0.231 38.347 38.487 0.152 0.000 1.336 454 N HN -0.247 nan 8.380 nan 0.000 0.496 455 D N 0.198 120.527 120.400 -0.119 0.000 2.198 455 D HA 0.322 4.963 4.640 0.001 0.000 0.245 455 D C -0.651 175.616 176.300 -0.054 0.000 1.079 455 D CA 0.217 54.167 54.000 -0.084 0.000 0.854 455 D CB 0.659 41.205 40.800 -0.423 0.000 1.148 455 D HN 0.215 nan 8.370 nan 0.000 0.456 456 W N 2.258 123.654 121.300 0.160 0.000 2.715 456 W HA 0.318 4.979 4.660 0.001 0.000 0.331 456 W C 0.267 176.827 176.519 0.068 0.000 1.031 456 W CA -0.886 56.542 57.345 0.139 0.000 1.237 456 W CB 1.093 30.572 29.460 0.030 0.000 1.378 456 W HN -0.093 nan 8.180 nan 0.000 0.454 457 R N 2.912 123.422 120.500 0.016 0.000 2.543 457 R HA 0.299 4.640 4.340 0.001 0.000 0.277 457 R C -2.192 174.037 176.300 -0.117 0.000 1.074 457 R CA -2.102 53.818 56.100 -0.300 0.000 1.076 457 R CB -0.146 29.635 30.300 -0.865 0.000 0.993 457 R HN 0.131 nan 8.270 nan 0.000 0.459 458 P HA 0.128 nan 4.420 nan 0.000 0.276 458 P C -0.889 176.526 177.300 0.190 0.000 1.261 458 P CA -0.435 62.699 63.100 0.056 0.000 0.800 458 P CB 0.559 32.262 31.700 0.004 0.000 1.066 459 A N 2.097 125.021 122.820 0.174 0.000 2.524 459 A HA 0.333 4.654 4.320 0.001 0.000 0.250 459 A C 0.215 177.988 177.584 0.316 0.000 1.078 459 A CA 0.561 52.693 52.037 0.158 0.000 0.761 459 A CB -0.912 18.120 19.000 0.055 0.000 1.012 459 A HN 0.733 nan 8.150 nan 0.000 0.500 460 H N 0.151 119.253 119.070 0.052 0.000 3.016 460 H HA 0.679 5.235 4.556 0.001 0.000 0.362 460 H C -1.863 173.327 175.328 -0.231 0.000 1.233 460 H CA -1.259 54.665 56.048 -0.206 0.000 1.124 460 H CB 1.081 30.547 29.762 -0.494 0.000 1.850 460 H HN 0.429 nan 8.280 nan 0.000 0.549 461 I N 2.527 122.892 120.570 -0.343 0.000 2.436 461 I HA 0.184 4.355 4.170 0.001 0.000 0.289 461 I C -0.104 175.776 176.117 -0.395 0.000 1.010 461 I CA -0.675 60.443 61.300 -0.303 0.000 1.098 461 I CB 1.748 39.668 38.000 -0.133 0.000 1.266 461 I HN 0.458 nan 8.210 nan 0.000 0.434 462 H N 5.802 124.504 119.070 -0.614 0.000 2.610 462 H HA 0.338 4.895 4.556 0.002 0.000 0.336 462 H C -1.136 173.683 175.328 -0.849 0.000 1.087 462 H CA 0.160 55.667 56.048 -0.902 0.000 1.405 462 H CB 1.310 29.924 29.762 -1.913 0.000 1.460 462 H HN 0.297 nan 8.280 nan 0.000 0.538 463 F N 0.187 119.845 119.950 -0.487 0.000 2.532 463 F HA 0.432 4.961 4.527 0.002 0.000 0.321 463 F C 0.594 176.371 175.800 -0.040 0.000 1.089 463 F CA -0.581 57.287 58.000 -0.220 0.000 0.926 463 F CB 2.361 41.315 39.000 -0.077 0.000 1.168 463 F HN 0.560 nan 8.300 nan 0.000 0.459 464 G N 3.713 112.648 108.800 0.226 0.000 2.702 464 G HA2 0.663 4.624 3.960 0.001 0.000 0.295 464 G HA3 0.663 4.624 3.960 0.001 0.000 0.295 464 G C -1.731 173.284 174.900 0.192 0.000 1.446 464 G CA -0.432 44.821 45.100 0.256 0.000 0.983 464 G HN 0.401 nan 8.290 nan 0.000 0.520 465 I N 1.911 122.583 120.570 0.171 0.000 2.436 465 I HA 0.281 4.452 4.170 0.001 0.000 0.289 465 I C 1.307 177.494 176.117 0.116 0.000 1.010 465 I CA -0.625 60.756 61.300 0.135 0.000 1.098 465 I CB 2.140 40.211 38.000 0.119 0.000 1.266 465 I HN 0.535 nan 8.210 nan 0.000 0.434 466 S N 4.010 119.786 115.700 0.127 0.000 2.336 466 S HA 0.431 4.902 4.470 0.001 0.000 0.216 466 S C 1.139 175.802 174.600 0.105 0.000 1.032 466 S CA 0.463 58.756 58.200 0.155 0.000 0.973 466 S CB -0.711 62.666 63.200 0.295 0.000 0.888 466 S HN 1.419 nan 8.310 nan 0.000 0.455 467 G N 1.894 110.758 108.800 0.107 0.000 2.760 467 G HA2 -0.120 3.841 3.960 0.001 0.000 0.246 467 G HA3 -0.120 3.841 3.960 0.001 0.000 0.246 467 G C -2.129 172.807 174.900 0.060 0.000 1.359 467 G CA -0.235 44.906 45.100 0.068 0.000 0.861 467 G HN 0.373 nan 8.290 nan 0.000 0.541 468 P HA 0.123 nan 4.420 nan 0.000 0.233 468 P C 0.765 178.069 177.300 0.007 0.000 1.167 468 P CA 1.755 64.901 63.100 0.076 0.000 0.770 468 P CB 0.118 31.935 31.700 0.196 0.000 0.837 469 S N -0.796 114.821 115.700 -0.139 0.000 2.671 469 S HA 0.408 4.879 4.470 0.001 0.000 0.277 469 S C 0.917 175.409 174.600 -0.180 0.000 1.165 469 S CA -0.756 57.320 58.200 -0.206 0.000 0.822 469 S CB 0.505 63.438 63.200 -0.446 0.000 1.150 469 S HN -0.023 nan 8.310 nan 0.000 0.479 470 I N -1.619 118.870 120.570 -0.135 0.000 3.111 470 I HA 0.324 4.495 4.170 0.001 0.000 0.272 470 I C 1.975 178.018 176.117 -0.123 0.000 1.268 470 I CA 0.755 62.006 61.300 -0.082 0.000 1.467 470 I CB -0.494 37.483 38.000 -0.039 0.000 1.087 470 I HN 0.645 nan 8.210 nan 0.000 0.467 471 A N 1.836 124.515 122.820 -0.234 0.000 2.016 471 A HA -0.079 4.242 4.320 0.001 0.000 0.217 471 A C 2.400 179.827 177.584 -0.262 0.000 1.162 471 A CA 1.785 53.673 52.037 -0.250 0.000 0.662 471 A CB -1.008 17.790 19.000 -0.337 0.000 0.812 471 A HN 0.601 nan 8.150 nan 0.000 0.450 472 T N -2.570 111.781 114.554 -0.339 0.000 3.057 472 T HA 0.119 4.470 4.350 0.001 0.000 0.254 472 T C 0.900 175.563 174.700 -0.061 0.000 1.094 472 T CA 0.466 62.448 62.100 -0.196 0.000 1.088 472 T CB -0.344 68.399 68.868 -0.208 0.000 0.934 472 T HN 0.257 nan 8.240 nan 0.000 0.497 473 K N 1.617 121.988 120.400 -0.049 0.000 2.530 473 K HA 0.254 4.575 4.320 0.001 0.000 0.280 473 K C -0.832 175.791 176.600 0.039 0.000 1.004 473 K CA -0.142 56.155 56.287 0.018 0.000 1.071 473 K CB -0.199 32.317 32.500 0.026 0.000 0.876 473 K HN 0.383 nan 8.250 nan 0.000 0.487 474 L N 5.465 126.734 121.223 0.077 0.000 2.472 474 L HA 0.567 4.908 4.340 0.001 0.000 0.260 474 L C -1.541 175.410 176.870 0.136 0.000 0.963 474 L CA -0.491 54.410 54.840 0.102 0.000 0.829 474 L CB 1.655 43.784 42.059 0.117 0.000 1.348 474 L HN 0.754 nan 8.230 nan 0.000 0.408 475 I N 3.383 124.039 120.570 0.144 0.000 2.465 475 I HA 0.599 4.769 4.170 0.001 0.000 0.291 475 I C -0.271 175.931 176.117 0.142 0.000 1.014 475 I CA -0.192 61.213 61.300 0.175 0.000 1.093 475 I CB 2.146 40.277 38.000 0.218 0.000 1.267 475 I HN 0.692 nan 8.210 nan 0.000 0.431 476 T N 4.600 119.225 114.554 0.119 0.000 2.647 476 T HA 0.480 4.831 4.350 0.001 0.000 0.295 476 T C -1.665 172.995 174.700 -0.066 0.000 1.126 476 T CA -0.434 61.701 62.100 0.059 0.000 1.040 476 T CB 1.953 70.881 68.868 0.100 0.000 1.472 476 T HN 0.590 nan 8.240 nan 0.000 0.500 477 Q N 1.085 120.753 119.800 -0.219 0.000 2.347 477 Q HA 0.572 4.912 4.340 0.001 0.000 0.271 477 Q C -1.352 174.137 176.000 -0.850 0.000 1.064 477 Q CA -0.651 54.819 55.803 -0.554 0.000 0.800 477 Q CB 2.871 31.166 28.738 -0.738 0.000 1.304 477 Q HN 0.627 nan 8.270 nan 0.000 0.438 478 L N 2.489 123.103 121.223 -1.016 0.000 2.307 478 L HA 0.537 4.877 4.340 0.001 0.000 0.282 478 L C -1.608 174.481 176.870 -1.303 0.000 1.051 478 L CA -0.376 53.654 54.840 -1.350 0.000 0.804 478 L CB 0.553 41.697 42.059 -1.525 0.000 1.197 478 L HN 0.636 nan 8.230 nan 0.000 0.431 479 Y N 3.069 122.980 120.300 -0.649 0.000 2.587 479 Y HA 0.501 5.052 4.550 0.002 0.000 0.337 479 Y C -0.670 174.848 175.900 -0.636 0.000 1.065 479 Y CA -0.580 57.232 58.100 -0.481 0.000 1.126 479 Y CB 1.746 40.057 38.460 -0.248 0.000 1.279 479 Y HN 0.377 nan 8.280 nan 0.000 0.489 480 F N 0.453 120.378 119.950 -0.042 0.000 2.421 480 F HA 0.247 4.775 4.527 0.001 0.000 0.337 480 F C 0.424 176.233 175.800 0.016 0.000 1.105 480 F CA -1.057 56.866 58.000 -0.130 0.000 1.049 480 F CB 1.110 39.936 39.000 -0.290 0.000 1.139 480 F HN 0.423 nan 8.300 nan 0.000 0.479 481 E N 1.606 121.973 120.200 0.279 0.000 2.694 481 E HA 0.176 4.527 4.350 0.001 0.000 0.250 481 E C 1.117 177.823 176.600 0.178 0.000 0.963 481 E CA 1.105 57.641 56.400 0.226 0.000 0.949 481 E CB 0.124 29.986 29.700 0.269 0.000 0.911 481 E HN 0.935 nan 8.360 nan 0.000 0.500 482 G N 4.221 113.085 108.800 0.107 0.000 2.179 482 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 482 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 482 G C 0.080 175.010 174.900 0.050 0.000 0.977 482 G CA 0.214 45.356 45.100 0.069 0.000 0.641 482 G HN 0.714 nan 8.290 nan 0.000 0.533 483 D N 1.384 121.821 120.400 0.062 0.000 2.412 483 D HA 0.230 4.871 4.640 0.001 0.000 0.257 483 D C 0.042 176.339 176.300 -0.005 0.000 1.217 483 D CA -1.003 53.019 54.000 0.037 0.000 0.897 483 D CB 1.194 42.037 40.800 0.071 0.000 1.132 483 D HN 0.250 nan 8.370 nan 0.000 0.493 484 P HA -0.072 nan 4.420 nan 0.000 0.234 484 P C 1.447 178.719 177.300 -0.047 0.000 1.167 484 P CA 0.430 63.509 63.100 -0.034 0.000 0.763 484 P CB 0.361 32.039 31.700 -0.036 0.000 0.835 485 L N -1.138 120.057 121.223 -0.046 0.000 2.492 485 L HA 0.050 4.390 4.340 0.001 0.000 0.223 485 L C 2.530 179.342 176.870 -0.096 0.000 1.132 485 L CA 0.271 55.082 54.840 -0.047 0.000 0.850 485 L CB -0.506 41.543 42.059 -0.016 0.000 0.966 485 L HN -0.150 nan 8.230 nan 0.000 0.454 486 I N 0.757 121.246 120.570 -0.135 0.000 2.163 486 I HA -0.204 3.967 4.170 0.001 0.000 0.243 486 I C -0.469 175.523 176.117 -0.209 0.000 1.085 486 I CA 1.394 62.546 61.300 -0.247 0.000 1.347 486 I CB -1.180 36.675 38.000 -0.242 0.000 1.044 486 I HN 0.231 nan 8.210 nan 0.000 0.408 487 P HA 0.021 nan 4.420 nan 0.000 0.245 487 P C 1.365 178.616 177.300 -0.081 0.000 1.212 487 P CA 1.012 64.049 63.100 -0.105 0.000 0.774 487 P CB 0.120 31.777 31.700 -0.073 0.000 0.999 488 M N -2.377 117.179 119.600 -0.073 0.000 2.514 488 M HA 0.078 4.559 4.480 0.001 0.000 0.258 488 M C 0.593 176.883 176.300 -0.017 0.000 1.159 488 M CA 0.023 55.303 55.300 -0.033 0.000 1.116 488 M CB 0.169 32.764 32.600 -0.009 0.000 1.333 488 M HN -0.098 nan 8.290 nan 0.000 0.487 489 C N 4.006 123.272 119.300 -0.058 0.000 2.566 489 C HA 0.192 4.653 4.460 0.001 0.000 0.393 489 C C -0.807 174.160 174.990 -0.039 0.000 1.309 489 C CA -1.557 57.440 59.018 -0.034 0.000 1.801 489 C CB 0.293 27.940 27.740 -0.154 0.000 2.493 489 C HN 0.306 nan 8.230 nan 0.000 0.575 490 P HA -0.076 nan 4.420 nan 0.000 0.226 490 P C 1.413 178.697 177.300 -0.028 0.000 1.153 490 P CA 1.454 64.588 63.100 0.057 0.000 0.777 490 P CB 0.097 31.884 31.700 0.144 0.000 0.794 491 I N -0.905 119.558 120.570 -0.178 0.000 2.406 491 I HA -0.133 4.038 4.170 0.001 0.000 0.249 491 I C 2.430 178.411 176.117 -0.226 0.000 1.122 491 I CA 0.868 61.940 61.300 -0.381 0.000 1.431 491 I CB -0.422 37.195 38.000 -0.638 0.000 1.087 491 I HN -0.198 nan 8.210 nan 0.000 0.424 492 V N 0.918 120.681 119.914 -0.250 0.000 2.307 492 V HA -0.245 3.876 4.120 0.001 0.000 0.245 492 V C 2.155 178.145 176.094 -0.174 0.000 1.045 492 V CA 1.694 63.830 62.300 -0.273 0.000 1.024 492 V CB -0.613 30.938 31.823 -0.454 0.000 0.651 492 V HN 0.354 nan 8.190 nan 0.000 0.449 493 K N 0.902 121.223 120.400 -0.132 0.000 2.574 493 K HA -0.084 4.237 4.320 0.001 0.000 0.193 493 K C 2.168 178.741 176.600 -0.045 0.000 1.035 493 K CA 1.160 57.397 56.287 -0.083 0.000 0.982 493 K CB -0.219 32.248 32.500 -0.055 0.000 0.795 493 K HN 0.665 nan 8.250 nan 0.000 0.491 494 S N 0.604 116.285 115.700 -0.031 0.000 2.447 494 S HA -0.063 4.408 4.470 0.001 0.000 0.233 494 S C 0.892 175.486 174.600 -0.010 0.000 1.006 494 S CA 0.373 58.584 58.200 0.020 0.000 0.957 494 S CB -0.323 62.918 63.200 0.067 0.000 0.773 494 S HN 0.142 nan 8.310 nan 0.000 0.507 495 I N 1.890 122.422 120.570 -0.063 0.000 2.352 495 I HA 0.328 4.499 4.170 0.001 0.000 0.290 495 I C 1.389 177.433 176.117 -0.121 0.000 1.036 495 I CA -0.284 60.946 61.300 -0.117 0.000 1.336 495 I CB 1.304 39.191 38.000 -0.188 0.000 1.407 495 I HN 0.217 nan 8.210 nan 0.000 0.497 496 A N 5.386 128.144 122.820 -0.103 0.000 1.897 496 A HA -0.113 4.208 4.320 0.001 0.000 0.215 496 A C 1.149 178.670 177.584 -0.105 0.000 1.181 496 A CA 0.814 52.804 52.037 -0.077 0.000 0.620 496 A CB -0.431 18.549 19.000 -0.033 0.000 0.821 496 A HN 0.792 nan 8.150 nan 0.000 0.443 497 N N 0.097 118.696 118.700 -0.170 0.000 2.470 497 N HA 0.252 4.993 4.740 0.001 0.000 0.268 497 N C -2.105 173.264 175.510 -0.235 0.000 1.136 497 N CA -1.367 51.572 53.050 -0.186 0.000 0.961 497 N CB 1.236 39.572 38.487 -0.251 0.000 1.067 497 N HN -0.036 nan 8.380 nan 0.000 0.468 498 P HA -0.096 nan 4.420 nan 0.000 0.221 498 P C 0.097 177.324 177.300 -0.121 0.000 1.150 498 P CA 1.069 64.099 63.100 -0.118 0.000 0.800 498 P CB 0.262 31.925 31.700 -0.062 0.000 0.787 499 E N -0.607 119.530 120.200 -0.104 0.000 2.274 499 E HA -0.045 4.306 4.350 0.001 0.000 0.194 499 E C 1.908 178.433 176.600 -0.124 0.000 0.996 499 E CA 0.804 57.193 56.400 -0.017 0.000 0.840 499 E CB -0.318 29.481 29.700 0.165 0.000 0.772 499 E HN 0.198 nan 8.360 nan 0.000 0.491 500 A N 0.513 123.011 122.820 -0.537 0.000 1.975 500 A HA -0.028 4.293 4.320 0.001 0.000 0.215 500 A C 2.325 179.698 177.584 -0.351 0.000 1.170 500 A CA 0.385 51.945 52.037 -0.796 0.000 0.656 500 A CB -0.100 17.965 19.000 -1.560 0.000 0.821 500 A HN 0.099 nan 8.150 nan 0.000 0.449 501 V N 0.193 119.954 119.914 -0.256 0.000 2.515 501 V HA -0.222 3.899 4.120 0.001 0.000 0.250 501 V C 2.566 178.628 176.094 -0.054 0.000 1.058 501 V CA 1.779 63.993 62.300 -0.144 0.000 1.064 501 V CB -0.649 31.083 31.823 -0.153 0.000 0.675 501 V HN 0.515 nan 8.190 nan 0.000 0.461 502 Q N -0.331 119.444 119.800 -0.041 0.000 2.224 502 Q HA -0.200 4.140 4.340 0.001 0.000 0.203 502 Q C 2.193 178.229 176.000 0.060 0.000 0.970 502 Q CA 1.275 57.089 55.803 0.018 0.000 0.865 502 Q CB -0.246 28.507 28.738 0.025 0.000 0.922 502 Q HN 0.669 nan 8.270 nan 0.000 0.445 503 Q N -0.240 119.597 119.800 0.061 0.000 2.369 503 Q HA 0.024 4.365 4.340 0.001 0.000 0.206 503 Q C 1.585 177.674 176.000 0.149 0.000 0.963 503 Q CA 0.392 56.247 55.803 0.087 0.000 0.894 503 Q CB 0.284 29.085 28.738 0.105 0.000 0.965 503 Q HN 0.342 nan 8.270 nan 0.000 0.475 504 L N 0.022 121.346 121.223 0.169 0.000 2.585 504 L HA 0.204 4.545 4.340 0.001 0.000 0.226 504 L C 0.370 177.340 176.870 0.166 0.000 1.113 504 L CA -0.107 54.886 54.840 0.254 0.000 0.876 504 L CB 0.472 42.649 42.059 0.197 0.000 1.072 504 L HN 0.085 nan 8.230 nan 0.000 0.468 505 I N 1.191 121.851 120.570 0.150 0.000 2.301 505 I HA 0.210 4.381 4.170 0.001 0.000 0.292 505 I C 0.683 176.861 176.117 0.102 0.000 1.046 505 I CA -0.341 61.008 61.300 0.081 0.000 1.282 505 I CB 1.138 39.187 38.000 0.081 0.000 1.409 505 I HN -0.027 nan 8.210 nan 0.000 0.484 506 A N 8.160 130.964 122.820 -0.027 0.000 2.450 506 A HA 0.350 4.671 4.320 0.001 0.000 0.255 506 A C 0.064 177.799 177.584 0.253 0.000 1.096 506 A CA -0.395 51.697 52.037 0.093 0.000 0.778 506 A CB 0.249 19.148 19.000 -0.168 0.000 1.031 506 A HN 0.595 nan 8.150 nan 0.000 0.494 507 K N 1.763 122.327 120.400 0.273 0.000 2.110 507 K HA 0.327 4.648 4.320 0.001 0.000 0.263 507 K C -0.631 176.070 176.600 0.169 0.000 0.975 507 K CA -0.856 55.567 56.287 0.227 0.000 0.895 507 K CB 1.766 34.342 32.500 0.126 0.000 1.060 507 K HN 0.576 nan 8.250 nan 0.000 0.448 508 L N 2.312 123.538 121.223 0.005 0.000 2.462 508 L HA 0.010 4.351 4.340 0.001 0.000 0.272 508 L C -0.227 176.525 176.870 -0.197 0.000 1.166 508 L CA 0.701 55.327 54.840 -0.358 0.000 0.880 508 L CB -0.015 41.890 42.059 -0.257 0.000 1.142 508 L HN 0.446 nan 8.230 nan 0.000 0.473 509 D N 5.199 125.459 120.400 -0.233 0.000 2.462 509 D HA 0.168 4.809 4.640 0.001 0.000 0.249 509 D C 0.796 177.034 176.300 -0.105 0.000 1.117 509 D CA -0.322 53.614 54.000 -0.106 0.000 0.900 509 D CB 0.806 41.578 40.800 -0.047 0.000 1.039 509 D HN 0.493 nan 8.370 nan 0.000 0.516 510 M N 1.448 120.997 119.600 -0.086 0.000 2.394 510 M HA -0.049 4.432 4.480 0.001 0.000 0.264 510 M C 1.194 177.467 176.300 -0.044 0.000 1.073 510 M CA 0.636 55.897 55.300 -0.066 0.000 1.111 510 M CB -0.425 32.144 32.600 -0.053 0.000 1.401 510 M HN 0.340 nan 8.290 nan 0.000 0.448 511 N N 0.387 119.064 118.700 -0.039 0.000 2.331 511 N HA -0.111 4.629 4.740 0.001 0.000 0.180 511 N C 1.079 176.569 175.510 -0.033 0.000 1.019 511 N CA 0.899 53.931 53.050 -0.031 0.000 0.881 511 N CB -0.306 38.164 38.487 -0.028 0.000 0.972 511 N HN 0.340 nan 8.380 nan 0.000 0.435 512 N N 0.429 119.109 118.700 -0.034 0.000 2.280 512 N HA 0.151 4.892 4.740 0.001 0.000 0.192 512 N C -0.415 175.085 175.510 -0.017 0.000 1.109 512 N CA -0.189 52.843 53.050 -0.029 0.000 0.855 512 N CB 0.302 38.773 38.487 -0.026 0.000 0.974 512 N HN 0.136 nan 8.380 nan 0.000 0.482 513 A N 0.144 122.950 122.820 -0.023 0.000 2.371 513 A HA 0.355 4.676 4.320 0.001 0.000 0.257 513 A C -0.121 177.459 177.584 -0.007 0.000 1.089 513 A CA -0.310 51.718 52.037 -0.014 0.000 0.794 513 A CB 0.178 19.160 19.000 -0.030 0.000 1.029 513 A HN 0.230 nan 8.150 nan 0.000 0.488 514 N N 1.950 120.652 118.700 0.003 0.000 2.439 514 N HA 0.393 5.134 4.740 0.001 0.000 0.249 514 N C -2.817 172.694 175.510 0.002 0.000 1.003 514 N CA -1.449 51.604 53.050 0.005 0.000 0.942 514 N CB 0.919 39.414 38.487 0.014 0.000 1.115 514 N HN 0.292 nan 8.380 nan 0.000 0.505 515 P HA 0.026 nan 4.420 nan 0.000 0.264 515 P C 0.369 177.669 177.300 -0.000 0.000 1.183 515 P CA 0.164 63.262 63.100 -0.003 0.000 0.763 515 P CB 0.416 32.113 31.700 -0.005 0.000 0.807 516 M N -0.262 119.337 119.600 -0.001 0.000 2.872 516 M HA -0.244 4.236 4.480 0.001 0.000 0.183 516 M C 0.328 176.630 176.300 0.003 0.000 0.631 516 M CA 1.365 56.665 55.300 0.000 0.000 0.672 516 M CB -2.075 30.525 32.600 0.000 0.000 2.432 516 M HN 0.478 nan 8.290 nan 0.000 0.376 517 D N -0.398 120.006 120.400 0.005 0.000 3.106 517 D HA 0.288 4.929 4.640 0.001 0.000 0.216 517 D C 0.124 176.433 176.300 0.014 0.000 1.540 517 D CA 1.468 55.474 54.000 0.010 0.000 1.389 517 D CB 0.671 41.478 40.800 0.013 0.000 1.080 517 D HN 0.553 nan 8.370 nan 0.000 0.270 518 C N 0.951 120.262 119.300 0.019 0.000 2.898 518 C HA 0.818 5.279 4.460 0.001 0.000 0.304 518 C C 0.208 175.214 174.990 0.028 0.000 1.237 518 C CA -1.247 57.789 59.018 0.030 0.000 1.529 518 C CB 0.394 28.163 27.740 0.048 0.000 2.021 518 C HN 0.389 nan 8.230 nan 0.000 0.474 519 L N 1.795 123.040 121.223 0.036 0.000 2.488 519 L HA 0.766 5.107 4.340 0.001 0.000 0.249 519 L C 0.678 177.571 176.870 0.039 0.000 1.151 519 L CA -0.016 54.830 54.840 0.011 0.000 0.806 519 L CB 1.121 43.182 42.059 0.004 0.000 1.261 519 L HN 1.079 nan 8.230 nan 0.000 0.484 520 A N 0.105 122.898 122.820 -0.045 0.000 2.515 520 A HA 0.716 5.037 4.320 0.001 0.000 0.298 520 A C -1.942 175.551 177.584 -0.151 0.000 1.059 520 A CA -0.347 51.698 52.037 0.013 0.000 0.698 520 A CB 1.212 20.222 19.000 0.017 0.000 1.289 520 A HN 0.478 nan 8.150 nan 0.000 0.404 521 Y N -0.010 120.379 120.300 0.149 0.000 2.462 521 Y HA 0.687 5.238 4.550 0.001 0.000 0.346 521 Y C 0.261 176.245 175.900 0.140 0.000 0.976 521 Y CA -0.444 57.753 58.100 0.162 0.000 1.044 521 Y CB 2.268 40.870 38.460 0.238 0.000 1.230 521 Y HN 0.793 nan 8.280 nan 0.000 0.455 522 R N 2.743 123.395 120.500 0.254 0.000 2.338 522 R HA 0.578 4.918 4.340 0.001 0.000 0.317 522 R C -2.226 174.239 176.300 0.276 0.000 0.968 522 R CA -0.464 55.752 56.100 0.194 0.000 0.849 522 R CB 0.518 30.884 30.300 0.110 0.000 1.128 522 R HN 0.547 nan 8.270 nan 0.000 0.448 523 F N 4.206 124.187 119.950 0.052 0.000 2.828 523 F HA 0.394 4.922 4.527 0.001 0.000 0.355 523 F C -1.396 174.439 175.800 0.058 0.000 1.200 523 F CA -1.063 56.943 58.000 0.010 0.000 1.062 523 F CB 1.260 40.212 39.000 -0.079 0.000 1.351 523 F HN 0.548 nan 8.300 nan 0.000 0.504 524 D N 6.470 126.685 120.400 -0.309 0.000 2.210 524 D HA 0.438 5.079 4.640 0.001 0.000 0.249 524 D C -0.184 175.779 176.300 -0.562 0.000 1.078 524 D CA 0.234 54.058 54.000 -0.293 0.000 0.875 524 D CB 2.081 42.794 40.800 -0.146 0.000 1.175 524 D HN 0.413 nan 8.370 nan 0.000 0.440 525 I N 1.601 121.942 120.570 -0.382 0.000 2.378 525 I HA 0.239 4.409 4.170 0.001 0.000 0.291 525 I C -0.362 175.658 176.117 -0.162 0.000 0.992 525 I CA -0.911 60.176 61.300 -0.355 0.000 1.154 525 I CB 1.860 39.704 38.000 -0.261 0.000 1.315 525 I HN -0.082 nan 8.210 nan 0.000 0.448 526 V N 7.274 127.114 119.914 -0.124 0.000 2.357 526 V HA 0.439 4.559 4.120 0.001 0.000 0.284 526 V C 0.196 176.283 176.094 -0.012 0.000 1.018 526 V CA -0.492 61.773 62.300 -0.059 0.000 0.841 526 V CB 1.276 33.062 31.823 -0.061 0.000 0.991 526 V HN 0.512 nan 8.190 nan 0.000 0.437 527 L N 3.821 125.053 121.223 0.015 0.000 2.416 527 L HA 0.614 4.955 4.340 0.001 0.000 0.263 527 L C 0.717 177.630 176.870 0.073 0.000 1.065 527 L CA -1.069 53.803 54.840 0.053 0.000 0.798 527 L CB 0.925 43.021 42.059 0.062 0.000 1.267 527 L HN 0.503 nan 8.230 nan 0.000 0.467 528 R N 0.295 120.858 120.500 0.106 0.000 2.585 528 R HA 0.110 4.451 4.340 0.001 0.000 0.275 528 R C 0.215 176.653 176.300 0.231 0.000 1.018 528 R CA -0.050 56.140 56.100 0.150 0.000 1.072 528 R CB 0.078 30.488 30.300 0.183 0.000 0.953 528 R HN 0.788 nan 8.270 nan 0.000 0.419 529 G N 2.002 110.885 108.800 0.138 0.000 2.340 529 G HA2 -0.037 3.924 3.960 0.001 0.000 0.245 529 G HA3 -0.037 3.924 3.960 0.001 0.000 0.245 529 G C -0.562 174.528 174.900 0.316 0.000 1.294 529 G CA -0.301 44.917 45.100 0.197 0.000 0.896 529 G HN 0.558 nan 8.290 nan 0.000 0.522 530 Q N 1.079 121.037 119.800 0.265 0.000 2.307 530 Q HA 0.546 4.887 4.340 0.001 0.000 0.262 530 Q C 0.181 176.066 176.000 -0.193 0.000 0.961 530 Q CA -0.860 54.860 55.803 -0.138 0.000 0.882 530 Q CB 0.958 29.633 28.738 -0.105 0.000 1.264 530 Q HN 0.772 nan 8.270 nan 0.000 0.446 531 R N 0.159 120.468 120.500 -0.318 0.000 2.808 531 R HA 0.746 5.087 4.340 0.001 0.000 0.272 531 R C -1.124 174.974 176.300 -0.338 0.000 0.995 531 R CA -0.909 54.986 56.100 -0.342 0.000 0.917 531 R CB 0.708 30.835 30.300 -0.287 0.000 1.217 531 R HN 0.383 nan 8.270 nan 0.000 0.471 532 K N 0.400 120.618 120.400 -0.304 0.000 2.168 532 K HA 0.276 4.597 4.320 0.001 0.000 0.258 532 K C 0.180 176.590 176.600 -0.317 0.000 1.010 532 K CA -0.025 56.106 56.287 -0.260 0.000 0.929 532 K CB 0.254 32.635 32.500 -0.199 0.000 0.998 532 K HN 0.773 nan 8.250 nan 0.000 0.479 533 T N 0.059 114.471 114.554 -0.236 0.000 2.851 533 T HA 0.472 4.823 4.350 0.001 0.000 0.298 533 T C -0.077 174.525 174.700 -0.164 0.000 0.977 533 T CA -0.254 61.721 62.100 -0.209 0.000 1.126 533 T CB -0.075 68.727 68.868 -0.110 0.000 0.916 533 T HN 0.949 nan 8.240 nan 0.000 0.529 534 H N 0.545 119.559 119.070 -0.093 0.000 2.806 534 H HA 0.474 5.031 4.556 0.001 0.000 0.367 534 H C -0.253 175.046 175.328 -0.047 0.000 1.136 534 H CA -2.901 53.025 56.048 -0.203 0.000 1.178 534 H CB 0.001 29.638 29.762 -0.208 0.000 1.718 534 H HN 0.637 nan 8.280 nan 0.000 0.540 535 F N -0.939 119.088 119.950 0.129 0.000 3.090 535 F HA -0.249 4.278 4.527 0.001 0.000 0.282 535 F C 0.061 175.895 175.800 0.056 0.000 0.923 535 F CA 1.075 59.105 58.000 0.049 0.000 0.977 535 F CB -1.447 37.540 39.000 -0.023 0.000 0.954 535 F HN 0.642 nan 8.300 nan 0.000 0.695 536 E N 0.702 120.993 120.200 0.152 0.000 2.266 536 E HA 0.267 4.618 4.350 0.001 0.000 0.277 536 E C 0.589 177.232 176.600 0.073 0.000 1.018 536 E CA -0.663 55.801 56.400 0.106 0.000 0.840 536 E CB 0.549 30.290 29.700 0.068 0.000 1.082 536 E HN 0.266 nan 8.360 nan 0.000 0.395 537 N N 0.894 119.633 118.700 0.065 0.000 2.725 537 N HA -0.240 4.500 4.740 0.001 0.000 0.249 537 N C -0.291 175.252 175.510 0.054 0.000 1.103 537 N CA 1.050 54.129 53.050 0.048 0.000 0.707 537 N CB -2.133 36.373 38.487 0.033 0.000 1.043 537 N HN 0.762 nan 8.380 nan 0.000 0.553 538 C N 0.000 119.346 119.300 0.077 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.071 59.018 0.089 0.000 1.963 538 C CB 0.000 27.774 27.740 0.057 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568