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 3pcg_1_R DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR 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 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.534 122.285 122.820 -0.003 0.000 2.332 302 A HA 0.648 4.970 4.320 0.002 0.000 0.258 302 A C 0.264 177.852 177.584 0.007 0.000 1.087 302 A CA 0.777 52.816 52.037 0.002 0.000 0.802 302 A CB -0.248 18.752 19.000 0.001 0.000 1.042 302 A HN 1.003 nan 8.150 nan 0.000 0.489 303 Q N -0.141 119.665 119.800 0.011 0.000 2.433 303 Q HA 0.544 4.885 4.340 0.002 0.000 0.279 303 Q C -1.101 174.909 176.000 0.017 0.000 1.105 303 Q CA -0.267 55.542 55.803 0.009 0.000 0.815 303 Q CB 1.295 30.035 28.738 0.003 0.000 1.403 303 Q HN 0.864 nan 8.270 nan 0.000 0.435 304 D N 0.311 120.719 120.400 0.013 0.000 2.494 304 D HA 0.228 4.869 4.640 0.002 0.000 0.217 304 D C 0.150 176.448 176.300 -0.005 0.000 1.153 304 D CA 0.010 54.020 54.000 0.017 0.000 0.954 304 D CB 0.217 41.028 40.800 0.018 0.000 1.034 304 D HN 0.611 nan 8.370 nan 0.000 0.518 305 N N 0.556 119.249 118.700 -0.012 0.000 2.166 305 N HA 0.110 4.851 4.740 0.002 0.000 0.213 305 N C -0.421 175.036 175.510 -0.089 0.000 1.222 305 N CA -0.415 52.608 53.050 -0.046 0.000 0.900 305 N CB 0.720 39.183 38.487 -0.040 0.000 1.055 305 N HN 0.004 nan 8.380 nan 0.000 0.515 306 S N 0.060 115.705 115.700 -0.091 0.000 2.607 306 S HA 0.625 5.096 4.470 0.002 0.000 0.303 306 S C -0.711 173.740 174.600 -0.248 0.000 1.086 306 S CA -0.790 57.269 58.200 -0.235 0.000 0.995 306 S CB 1.739 64.748 63.200 -0.318 0.000 1.084 306 S HN 0.078 nan 8.310 nan 0.000 0.507 307 R N 0.736 120.984 120.500 -0.420 0.000 2.744 307 R HA 0.526 4.867 4.340 0.002 0.000 0.279 307 R C -1.711 174.275 176.300 -0.525 0.000 0.977 307 R CA -0.459 55.482 56.100 -0.266 0.000 0.906 307 R CB 1.286 31.488 30.300 -0.163 0.000 1.197 307 R HN 0.509 nan 8.270 nan 0.000 0.463 308 F N 0.214 120.181 119.950 0.028 0.000 2.480 308 F HA 0.334 4.862 4.527 0.001 0.000 0.329 308 F C 0.636 176.460 175.800 0.041 0.000 1.091 308 F CA -1.023 57.005 58.000 0.046 0.000 0.972 308 F CB 1.571 40.595 39.000 0.039 0.000 1.150 308 F HN 0.018 nan 8.300 nan 0.000 0.467 309 V N 4.734 124.756 119.914 0.179 0.000 2.617 309 V HA -0.073 4.048 4.120 0.002 0.000 0.304 309 V C 0.523 176.680 176.094 0.104 0.000 1.040 309 V CA -0.318 62.038 62.300 0.092 0.000 1.149 309 V CB -0.218 31.608 31.823 0.004 0.000 0.914 309 V HN 0.326 nan 8.190 nan 0.000 0.487 310 I N 5.537 126.153 120.570 0.078 0.000 2.752 310 I HA 0.052 4.223 4.170 0.002 0.000 0.289 310 I C 1.166 177.325 176.117 0.071 0.000 1.197 310 I CA 0.438 61.783 61.300 0.074 0.000 1.432 310 I CB -0.515 37.521 38.000 0.059 0.000 1.359 310 I HN 0.638 nan 8.210 nan 0.000 0.571 311 R N 3.498 124.053 120.500 0.092 0.000 2.734 311 R HA 0.011 4.352 4.340 0.002 0.000 0.266 311 R C -0.115 176.270 176.300 0.141 0.000 1.044 311 R CA -0.229 55.953 56.100 0.136 0.000 1.128 311 R CB 0.366 30.747 30.300 0.136 0.000 1.010 311 R HN 0.485 nan 8.270 nan 0.000 0.461 312 D N 1.648 122.162 120.400 0.191 0.000 2.443 312 D HA 0.099 4.740 4.640 0.002 0.000 0.221 312 D C 0.372 176.851 176.300 0.298 0.000 1.097 312 D CA -0.238 53.864 54.000 0.170 0.000 0.865 312 D CB 0.649 41.493 40.800 0.073 0.000 1.034 312 D HN 0.320 nan 8.370 nan 0.000 0.511 313 R N 2.393 123.029 120.500 0.226 0.000 2.323 313 R HA 0.090 4.431 4.340 0.002 0.000 0.198 313 R C 0.792 177.205 176.300 0.188 0.000 0.988 313 R CA 0.199 56.429 56.100 0.216 0.000 1.041 313 R CB 0.308 30.688 30.300 0.134 0.000 0.926 313 R HN 0.320 nan 8.270 nan 0.000 0.476 314 N N -0.576 118.236 118.700 0.187 0.000 2.356 314 N HA -0.097 4.644 4.740 0.002 0.000 0.178 314 N C 0.860 176.489 175.510 0.199 0.000 1.075 314 N CA 0.426 53.570 53.050 0.156 0.000 0.889 314 N CB 0.195 38.760 38.487 0.130 0.000 0.999 314 N HN 0.382 nan 8.380 nan 0.000 0.464 315 W N 1.679 122.987 121.300 0.013 0.000 2.526 315 W HA 0.023 4.682 4.660 -0.000 0.000 0.294 315 W C 0.317 176.786 176.519 -0.084 0.000 1.181 315 W CA 0.660 57.968 57.345 -0.063 0.000 1.373 315 W CB -0.185 29.199 29.460 -0.126 0.000 1.112 315 W HN -0.015 nan 8.180 nan 0.000 0.545 316 H N 1.545 120.701 119.070 0.144 0.000 2.679 316 H HA 0.101 4.658 4.556 0.002 0.000 0.369 316 H C -1.783 173.549 175.328 0.006 0.000 1.178 316 H CA -0.855 55.223 56.048 0.049 0.000 1.419 316 H CB 0.047 29.874 29.762 0.108 0.000 1.458 316 H HN -0.130 nan 8.280 nan 0.000 0.605 317 P HA 0.006 nan 4.420 nan 0.000 0.271 317 P C -0.009 177.352 177.300 0.101 0.000 1.216 317 P CA -0.294 62.854 63.100 0.081 0.000 0.776 317 P CB 1.013 32.759 31.700 0.078 0.000 0.881 318 K N 1.755 122.201 120.400 0.077 0.000 2.149 318 K HA 0.241 4.562 4.320 0.002 0.000 0.245 318 K C 1.539 178.180 176.600 0.067 0.000 1.024 318 K CA -0.251 56.078 56.287 0.070 0.000 0.899 318 K CB 0.040 32.574 32.500 0.056 0.000 1.038 318 K HN 0.441 nan 8.250 nan 0.000 0.496 319 A N 1.007 123.859 122.820 0.052 0.000 1.855 319 A HA -0.091 4.230 4.320 0.002 0.000 0.215 319 A C 0.818 178.422 177.584 0.034 0.000 1.191 319 A CA 0.935 52.996 52.037 0.041 0.000 0.613 319 A CB -0.226 18.789 19.000 0.026 0.000 0.829 319 A HN 0.434 nan 8.150 nan 0.000 0.442 320 L N 2.053 123.294 121.223 0.030 0.000 2.268 320 L HA 0.439 4.780 4.340 0.002 0.000 0.289 320 L C -0.095 176.799 176.870 0.040 0.000 1.064 320 L CA 0.682 55.535 54.840 0.023 0.000 0.824 320 L CB 0.582 42.649 42.059 0.013 0.000 1.202 320 L HN 0.257 nan 8.230 nan 0.000 0.433 321 T N 2.761 117.349 114.554 0.057 0.000 3.141 321 T HA 0.413 4.764 4.350 0.002 0.000 0.377 321 T C -1.980 172.780 174.700 0.099 0.000 1.258 321 T CA -1.567 60.586 62.100 0.088 0.000 1.263 321 T CB 0.928 69.874 68.868 0.130 0.000 1.066 321 T HN 0.370 nan 8.240 nan 0.000 0.546 322 P HA -0.129 nan 4.420 nan 0.000 0.217 322 P C 1.028 178.370 177.300 0.070 0.000 1.148 322 P CA 1.120 64.247 63.100 0.046 0.000 0.834 322 P CB 0.133 31.848 31.700 0.023 0.000 0.783 323 D N -2.512 117.943 120.400 0.092 0.000 2.263 323 D HA -0.144 4.497 4.640 0.002 0.000 0.208 323 D C 0.523 176.932 176.300 0.182 0.000 0.971 323 D CA 0.883 54.939 54.000 0.094 0.000 0.867 323 D CB -0.528 40.313 40.800 0.067 0.000 0.929 323 D HN 0.226 nan 8.370 nan 0.000 0.492 324 Y N 2.279 122.623 120.300 0.073 0.000 2.880 324 Y HA 0.194 4.745 4.550 0.002 0.000 0.329 324 Y C 1.028 176.988 175.900 0.101 0.000 1.156 324 Y CA -1.224 56.965 58.100 0.149 0.000 1.348 324 Y CB -0.477 38.074 38.460 0.152 0.000 1.280 324 Y HN -0.249 nan 8.280 nan 0.000 0.516 325 K N 0.956 121.462 120.400 0.177 0.000 2.071 325 K HA -0.242 4.079 4.320 0.002 0.000 0.217 325 K C 1.645 178.179 176.600 -0.110 0.000 1.054 325 K CA 2.603 58.895 56.287 0.008 0.000 0.937 325 K CB -0.186 32.315 32.500 0.001 0.000 0.719 325 K HN 0.499 nan 8.250 nan 0.000 0.454 326 T N 0.731 115.157 114.554 -0.213 0.000 2.849 326 T HA -0.161 4.190 4.350 0.002 0.000 0.270 326 T C 2.033 176.527 174.700 -0.344 0.000 1.066 326 T CA 1.580 63.513 62.100 -0.278 0.000 1.130 326 T CB -0.357 68.364 68.868 -0.245 0.000 0.864 326 T HN 0.450 nan 8.240 nan 0.000 0.481 327 S N 1.296 116.701 115.700 -0.492 0.000 2.447 327 S HA -0.038 4.433 4.470 0.002 0.000 0.233 327 S C 1.977 176.497 174.600 -0.133 0.000 1.006 327 S CA 0.449 58.476 58.200 -0.288 0.000 0.957 327 S CB -0.816 62.252 63.200 -0.219 0.000 0.773 327 S HN 0.529 nan 8.310 nan 0.000 0.507 328 I N 2.205 122.709 120.570 -0.109 0.000 2.118 328 I HA -0.205 3.966 4.170 0.002 0.000 0.241 328 I C 2.872 178.959 176.117 -0.050 0.000 1.070 328 I CA 1.705 62.969 61.300 -0.059 0.000 1.327 328 I CB -0.524 37.451 38.000 -0.041 0.000 1.034 328 I HN 0.486 nan 8.210 nan 0.000 0.405 329 A N -0.169 122.617 122.820 -0.057 0.000 2.275 329 A HA 0.130 4.451 4.320 0.002 0.000 0.212 329 A C 1.752 179.311 177.584 -0.042 0.000 1.201 329 A CA 0.178 52.190 52.037 -0.042 0.000 0.843 329 A CB -0.188 18.791 19.000 -0.036 0.000 0.873 329 A HN 0.323 nan 8.150 nan 0.000 0.492 330 R N 0.566 121.031 120.500 -0.058 0.000 2.633 330 R HA 0.173 4.514 4.340 0.002 0.000 0.348 330 R C -0.661 175.616 176.300 -0.038 0.000 1.100 330 R CA 0.377 56.447 56.100 -0.050 0.000 1.068 330 R CB 0.433 30.692 30.300 -0.068 0.000 1.351 330 R HN 0.459 nan 8.270 nan 0.000 0.575 331 S N 0.165 115.847 115.700 -0.030 0.000 2.557 331 S HA 0.550 5.021 4.470 0.002 0.000 0.291 331 S C -2.531 172.064 174.600 -0.008 0.000 1.116 331 S CA -1.700 56.491 58.200 -0.015 0.000 0.992 331 S CB 2.140 65.332 63.200 -0.014 0.000 1.028 331 S HN -0.094 nan 8.310 nan 0.000 0.484 332 P HA 0.332 nan 4.420 nan 0.000 0.269 332 P C 0.210 177.512 177.300 0.003 0.000 1.215 332 P CA -0.549 62.551 63.100 0.001 0.000 0.780 332 P CB 0.582 32.284 31.700 0.003 0.000 0.898 333 R N -0.218 120.284 120.500 0.003 0.000 2.279 333 R HA 0.132 4.473 4.340 0.002 0.000 0.195 333 R C 0.581 176.885 176.300 0.006 0.000 0.905 333 R CA 0.399 56.501 56.100 0.004 0.000 1.044 333 R CB 0.159 30.460 30.300 0.002 0.000 1.056 333 R HN 0.572 nan 8.270 nan 0.000 0.535 334 Q N 0.541 120.345 119.800 0.006 0.000 2.260 334 Q HA 0.435 4.776 4.340 0.002 0.000 0.242 334 Q C -0.290 175.716 176.000 0.011 0.000 0.932 334 Q CA -0.328 55.480 55.803 0.008 0.000 0.891 334 Q CB 1.313 30.055 28.738 0.007 0.000 1.222 334 Q HN 0.054 nan 8.270 nan 0.000 0.453 335 A N 2.073 124.900 122.820 0.012 0.000 2.445 335 A HA 0.305 4.626 4.320 0.002 0.000 0.242 335 A C 0.142 177.735 177.584 0.015 0.000 1.075 335 A CA -0.393 51.653 52.037 0.015 0.000 0.777 335 A CB 0.049 19.059 19.000 0.016 0.000 1.013 335 A HN 0.684 nan 8.150 nan 0.000 0.493 336 L N 1.428 122.662 121.223 0.017 0.000 2.483 336 L HA 0.166 4.507 4.340 0.002 0.000 0.275 336 L C -0.153 176.727 176.870 0.017 0.000 1.220 336 L CA -0.288 54.561 54.840 0.016 0.000 0.833 336 L CB 0.454 42.523 42.059 0.017 0.000 1.102 336 L HN 0.410 nan 8.230 nan 0.000 0.490 337 V N 1.785 121.709 119.914 0.015 0.000 2.350 337 V HA 0.172 4.293 4.120 0.002 0.000 0.276 337 V C 0.150 176.256 176.094 0.019 0.000 1.028 337 V CA -0.440 61.870 62.300 0.016 0.000 0.860 337 V CB 1.334 33.166 31.823 0.014 0.000 0.990 337 V HN 0.786 nan 8.190 nan 0.000 0.453 338 S N 6.741 122.454 115.700 0.021 0.000 2.523 338 S HA 0.653 5.124 4.470 0.002 0.000 0.275 338 S C -0.118 174.497 174.600 0.025 0.000 1.281 338 S CA -0.353 57.862 58.200 0.025 0.000 1.050 338 S CB 0.554 63.770 63.200 0.028 0.000 0.937 338 S HN 0.699 nan 8.310 nan 0.000 0.492 339 I N 0.157 120.743 120.570 0.026 0.000 2.785 339 I HA 0.676 4.847 4.170 0.002 0.000 0.302 339 I C -2.506 173.630 176.117 0.032 0.000 1.069 339 I CA -2.706 58.610 61.300 0.027 0.000 1.045 339 I CB 1.402 39.416 38.000 0.023 0.000 1.236 339 I HN 0.332 nan 8.210 nan 0.000 0.429 340 P HA 0.175 nan 4.420 nan 0.000 0.269 340 P C -1.125 176.200 177.300 0.041 0.000 1.215 340 P CA -0.122 62.999 63.100 0.036 0.000 0.780 340 P CB 0.646 32.365 31.700 0.031 0.000 0.898 341 Q N 0.539 120.370 119.800 0.051 0.000 2.327 341 Q HA 0.399 4.740 4.340 0.002 0.000 0.254 341 Q C 0.417 176.448 176.000 0.051 0.000 0.952 341 Q CA -0.098 55.743 55.803 0.064 0.000 0.884 341 Q CB 0.830 29.628 28.738 0.100 0.000 1.224 341 Q HN 0.642 nan 8.270 nan 0.000 0.422 342 S N 0.724 116.455 115.700 0.051 0.000 2.806 342 S HA 0.374 4.845 4.470 0.002 0.000 0.306 342 S C 0.606 175.233 174.600 0.046 0.000 1.167 342 S CA -0.921 57.302 58.200 0.039 0.000 0.847 342 S CB 0.448 63.665 63.200 0.029 0.000 1.216 342 S HN 0.775 nan 8.310 nan 0.000 0.532 343 I N 1.177 121.768 120.570 0.036 0.000 2.423 343 I HA -0.165 4.006 4.170 0.002 0.000 0.254 343 I C 2.031 178.168 176.117 0.032 0.000 1.151 343 I CA 1.580 62.901 61.300 0.036 0.000 1.421 343 I CB -0.368 37.645 38.000 0.022 0.000 1.079 343 I HN 0.728 nan 8.210 nan 0.000 0.431 344 S N 0.538 116.254 115.700 0.026 0.000 2.368 344 S HA -0.199 4.273 4.470 0.002 0.000 0.225 344 S C 1.652 176.262 174.600 0.017 0.000 1.030 344 S CA 1.801 60.012 58.200 0.018 0.000 0.999 344 S CB -0.133 63.076 63.200 0.015 0.000 0.844 344 S HN 0.540 nan 8.310 nan 0.000 0.459 345 E N -0.101 120.116 120.200 0.029 0.000 2.364 345 E HA 0.047 4.398 4.350 0.002 0.000 0.196 345 E C 1.967 178.588 176.600 0.034 0.000 0.990 345 E CA 0.890 57.303 56.400 0.022 0.000 0.886 345 E CB -0.057 29.662 29.700 0.033 0.000 0.866 345 E HN 0.595 nan 8.360 nan 0.000 0.493 346 T N -1.814 112.800 114.554 0.099 0.000 3.107 346 T HA 0.087 4.438 4.350 0.002 0.000 0.249 346 T C 0.848 175.648 174.700 0.168 0.000 1.096 346 T CA 0.180 62.415 62.100 0.224 0.000 1.012 346 T CB -0.351 68.703 68.868 0.311 0.000 0.977 346 T HN 0.112 nan 8.240 nan 0.000 0.527 347 T N -1.691 112.903 114.554 0.066 0.000 2.950 347 T HA 0.797 5.148 4.350 0.002 0.000 0.288 347 T C 0.006 174.701 174.700 -0.007 0.000 1.035 347 T CA -0.494 61.628 62.100 0.038 0.000 1.028 347 T CB 1.920 70.802 68.868 0.023 0.000 1.109 347 T HN 0.510 nan 8.240 nan 0.000 0.514 348 G N 0.593 109.380 108.800 -0.022 0.000 2.576 348 G HA2 0.635 4.596 3.960 0.002 0.000 0.290 348 G HA3 0.635 4.596 3.960 0.002 0.000 0.290 348 G C -3.140 171.700 174.900 -0.101 0.000 1.442 348 G CA -1.163 43.908 45.100 -0.047 0.000 0.792 348 G HN 0.787 nan 8.290 nan 0.000 0.491 349 P HA 0.222 nan 4.420 nan 0.000 0.275 349 P C -0.928 176.082 177.300 -0.484 0.000 1.228 349 P CA -0.472 62.384 63.100 -0.407 0.000 0.786 349 P CB 1.120 32.408 31.700 -0.687 0.000 0.927 350 N N 1.640 120.049 118.700 -0.485 0.000 2.372 350 N HA 0.185 4.926 4.740 0.002 0.000 0.285 350 N C -0.633 174.626 175.510 -0.418 0.000 1.008 350 N CA -0.405 52.460 53.050 -0.308 0.000 0.880 350 N CB 0.683 39.082 38.487 -0.147 0.000 1.239 350 N HN 0.132 nan 8.380 nan 0.000 0.484 351 F N 1.615 121.582 119.950 0.028 0.000 2.660 351 F HA 0.231 4.759 4.527 0.002 0.000 0.302 351 F C 2.150 177.982 175.800 0.054 0.000 1.103 351 F CA -0.285 57.743 58.000 0.047 0.000 1.340 351 F CB 0.235 39.302 39.000 0.112 0.000 1.048 351 F HN 0.452 nan 8.300 nan 0.000 0.551 352 S N -0.528 115.196 115.700 0.041 0.000 2.374 352 S HA -0.264 4.207 4.470 0.002 0.000 0.227 352 S C 1.440 175.966 174.600 -0.123 0.000 1.037 352 S CA 1.699 59.849 58.200 -0.083 0.000 1.024 352 S CB -0.505 62.514 63.200 -0.301 0.000 0.861 352 S HN 0.581 nan 8.310 nan 0.000 0.456 353 H N -0.589 118.547 119.070 0.110 0.000 2.539 353 H HA 0.304 4.861 4.556 0.002 0.000 0.267 353 H C 0.084 175.423 175.328 0.018 0.000 0.982 353 H CA -0.580 55.506 56.048 0.063 0.000 1.146 353 H CB 0.075 29.854 29.762 0.027 0.000 1.382 353 H HN 0.157 nan 8.280 nan 0.000 0.577 354 L N 1.544 122.793 121.223 0.043 0.000 2.416 354 L HA 0.223 4.564 4.340 0.002 0.000 0.272 354 L C 0.863 177.534 176.870 -0.331 0.000 1.161 354 L CA 0.004 54.714 54.840 -0.216 0.000 0.845 354 L CB 0.683 42.489 42.059 -0.421 0.000 1.119 354 L HN 0.128 nan 8.230 nan 0.000 0.464 355 G N 5.116 113.778 108.800 -0.231 0.000 2.448 355 G HA2 0.355 4.316 3.960 0.002 0.000 0.309 355 G HA3 0.355 4.316 3.960 0.002 0.000 0.309 355 G C -0.724 174.093 174.900 -0.138 0.000 1.027 355 G CA -0.382 44.662 45.100 -0.094 0.000 1.104 355 G HN 0.434 nan 8.290 nan 0.000 0.428 356 F N 1.709 121.687 119.950 0.045 0.000 2.396 356 F HA 0.499 5.027 4.527 0.002 0.000 0.343 356 F C 1.285 177.104 175.800 0.030 0.000 1.104 356 F CA -0.432 57.593 58.000 0.042 0.000 1.161 356 F CB 1.389 40.414 39.000 0.042 0.000 1.146 356 F HN 0.502 nan 8.300 nan 0.000 0.522 357 G N 0.679 109.607 108.800 0.214 0.000 2.634 357 G HA2 0.375 4.336 3.960 0.002 0.000 0.255 357 G HA3 0.375 4.336 3.960 0.002 0.000 0.255 357 G C 0.807 175.763 174.900 0.094 0.000 1.205 357 G CA -0.178 44.990 45.100 0.113 0.000 0.884 357 G HN 0.903 nan 8.290 nan 0.000 0.549 358 A N -0.302 122.488 122.820 -0.050 0.000 1.972 358 A HA -0.066 4.255 4.320 0.002 0.000 0.219 358 A C 1.617 179.118 177.584 -0.139 0.000 1.169 358 A CA 1.397 53.322 52.037 -0.187 0.000 0.635 358 A CB -0.342 18.383 19.000 -0.459 0.000 0.810 358 A HN 0.637 nan 8.150 nan 0.000 0.446 359 H N -0.869 118.313 119.070 0.185 0.000 2.486 359 H HA 0.140 4.697 4.556 0.002 0.000 0.284 359 H C 0.372 175.801 175.328 0.168 0.000 1.103 359 H CA -0.081 56.050 56.048 0.138 0.000 1.089 359 H CB 0.007 29.808 29.762 0.066 0.000 1.603 359 H HN 0.406 nan 8.280 nan 0.000 0.557 360 D N 0.525 121.143 120.400 0.364 0.000 2.133 360 D HA -0.171 4.470 4.640 0.002 0.000 0.195 360 D C 1.763 178.300 176.300 0.394 0.000 0.997 360 D CA 1.518 55.724 54.000 0.344 0.000 0.840 360 D CB -0.147 40.863 40.800 0.351 0.000 0.947 360 D HN 0.770 nan 8.370 nan 0.000 0.452 361 H N -2.498 116.711 119.070 0.232 0.000 2.551 361 H HA 0.257 4.814 4.556 0.002 0.000 0.271 361 H C -0.242 175.304 175.328 0.364 0.000 0.984 361 H CA -0.321 55.935 56.048 0.347 0.000 1.164 361 H CB 0.310 30.110 29.762 0.064 0.000 1.437 361 H HN -0.189 nan 8.280 nan 0.000 0.550 362 D N 1.198 121.438 120.400 -0.266 0.000 2.477 362 D HA 0.084 4.725 4.640 0.002 0.000 0.239 362 D C 0.414 176.713 176.300 -0.003 0.000 1.102 362 D CA -0.587 53.305 54.000 -0.181 0.000 0.901 362 D CB 1.003 41.636 40.800 -0.279 0.000 1.026 362 D HN 0.213 nan 8.370 nan 0.000 0.515 363 L N 3.163 124.423 121.223 0.061 0.000 2.549 363 L HA -0.036 4.306 4.340 0.002 0.000 0.229 363 L C 1.925 178.864 176.870 0.115 0.000 1.158 363 L CA 0.546 55.419 54.840 0.055 0.000 0.842 363 L CB -0.217 41.882 42.059 0.067 0.000 0.952 363 L HN 0.423 nan 8.230 nan 0.000 0.452 364 L N -1.525 119.755 121.223 0.094 0.000 2.341 364 L HA 0.013 4.354 4.340 0.002 0.000 0.214 364 L C 1.735 178.628 176.870 0.038 0.000 1.115 364 L CA 1.463 56.361 54.840 0.096 0.000 0.820 364 L CB -0.137 41.960 42.059 0.063 0.000 0.944 364 L HN 0.204 nan 8.230 nan 0.000 0.452 365 L N -1.046 120.156 121.223 -0.035 0.000 2.878 365 L HA 0.155 4.496 4.340 0.002 0.000 0.253 365 L C 1.384 178.223 176.870 -0.053 0.000 1.135 365 L CA 0.052 54.819 54.840 -0.122 0.000 0.943 365 L CB -0.060 41.739 42.059 -0.433 0.000 1.307 365 L HN 0.269 nan 8.230 nan 0.000 0.545 366 N N 0.367 119.089 118.700 0.036 0.000 2.467 366 N HA -0.090 4.652 4.740 0.002 0.000 0.184 366 N C 0.291 175.878 175.510 0.127 0.000 1.106 366 N CA 0.301 53.415 53.050 0.107 0.000 0.892 366 N CB 0.030 38.596 38.487 0.132 0.000 0.969 366 N HN 0.197 nan 8.380 nan 0.000 0.454 372 L N 1.334 122.587 121.223 0.050 0.000 2.325 372 L HA 0.586 4.927 4.340 0.002 0.000 0.279 372 L C -1.857 175.051 176.870 0.064 0.000 1.054 372 L CA -2.090 52.784 54.840 0.056 0.000 0.804 372 L CB 1.053 43.131 42.059 0.031 0.000 1.200 372 L HN 0.255 nan 8.230 nan 0.000 0.436 373 P HA 0.155 nan 4.420 nan 0.000 0.268 373 P C -0.459 176.827 177.300 -0.022 0.000 1.208 373 P CA 0.027 63.164 63.100 0.060 0.000 0.777 373 P CB 0.454 32.208 31.700 0.091 0.000 0.875 374 I N 1.414 121.947 120.570 -0.063 0.000 2.428 374 I HA 0.585 4.756 4.170 0.002 0.000 0.289 374 I C 1.032 177.067 176.117 -0.138 0.000 1.019 374 I CA 0.859 62.112 61.300 -0.077 0.000 1.351 374 I CB 0.564 38.527 38.000 -0.061 0.000 1.412 374 I HN 0.553 nan 8.210 nan 0.000 0.513 375 G N 4.407 113.138 108.800 -0.115 0.000 2.359 375 G HA2 0.012 3.973 3.960 0.002 0.000 0.314 375 G HA3 0.012 3.973 3.960 0.002 0.000 0.314 375 G C -1.371 173.467 174.900 -0.104 0.000 1.364 375 G CA -0.995 44.017 45.100 -0.146 0.000 0.978 375 G HN 0.517 nan 8.290 nan 0.000 0.615 376 E N 0.852 120.984 120.200 -0.113 0.000 2.220 376 E HA 0.256 4.607 4.350 0.002 0.000 0.272 376 E C 0.480 177.054 176.600 -0.042 0.000 1.099 376 E CA -0.077 56.281 56.400 -0.071 0.000 0.907 376 E CB 0.607 30.253 29.700 -0.089 0.000 1.022 376 E HN 0.351 nan 8.360 nan 0.000 0.428 377 R N 3.282 123.776 120.500 -0.009 0.000 2.489 377 R HA 0.288 4.629 4.340 0.002 0.000 0.287 377 R C 0.275 176.616 176.300 0.068 0.000 1.053 377 R CA 0.275 56.390 56.100 0.026 0.000 1.036 377 R CB 0.001 30.318 30.300 0.029 0.000 0.966 377 R HN 0.523 nan 8.270 nan 0.000 0.432 378 I N -1.230 119.404 120.570 0.106 0.000 3.004 378 I HA 0.509 4.680 4.170 0.002 0.000 0.305 378 I C -0.980 175.262 176.117 0.207 0.000 1.312 378 I CA -1.250 60.159 61.300 0.181 0.000 0.992 378 I CB 1.983 40.144 38.000 0.267 0.000 1.282 378 I HN 0.385 nan 8.210 nan 0.000 0.449 379 I N 3.864 124.574 120.570 0.233 0.000 2.377 379 I HA 0.514 4.685 4.170 0.002 0.000 0.293 379 I C -0.801 175.511 176.117 0.326 0.000 0.987 379 I CA -1.030 60.415 61.300 0.243 0.000 1.185 379 I CB 2.038 40.137 38.000 0.165 0.000 1.341 379 I HN 0.312 nan 8.210 nan 0.000 0.455 380 V N 5.973 126.122 119.914 0.391 0.000 2.376 380 V HA 0.810 4.931 4.120 0.002 0.000 0.287 380 V C -0.040 176.317 176.094 0.439 0.000 1.015 380 V CA -0.331 62.253 62.300 0.474 0.000 0.834 380 V CB 1.142 33.318 31.823 0.588 0.000 1.001 380 V HN 0.844 nan 8.190 nan 0.000 0.428 381 A N 3.501 126.447 122.820 0.210 0.000 2.566 381 A HA 1.087 5.408 4.320 0.002 0.000 0.292 381 A C -0.046 177.350 177.584 -0.313 0.000 1.112 381 A CA -0.080 51.838 52.037 -0.198 0.000 0.707 381 A CB 2.254 21.201 19.000 -0.088 0.000 1.302 381 A HN 1.515 nan 8.150 nan 0.000 0.409 382 G N -0.422 107.940 108.800 -0.730 0.000 2.325 382 G HA2 0.534 4.495 3.960 0.002 0.000 0.295 382 G HA3 0.534 4.495 3.960 0.002 0.000 0.295 382 G C -1.538 173.201 174.900 -0.269 0.000 1.274 382 G CA -0.652 44.276 45.100 -0.287 0.000 0.857 382 G HN 0.768 nan 8.290 nan 0.000 0.499 383 R N -1.197 119.225 120.500 -0.129 0.000 2.854 383 R HA 0.709 5.050 4.340 0.002 0.000 0.271 383 R C -1.282 174.971 176.300 -0.077 0.000 0.994 383 R CA -0.654 55.297 56.100 -0.248 0.000 0.945 383 R CB 2.409 32.384 30.300 -0.542 0.000 1.194 383 R HN 0.394 nan 8.270 nan 0.000 0.476 384 V N 4.302 124.179 119.914 -0.062 0.000 2.357 384 V HA 0.404 4.526 4.120 0.002 0.000 0.284 384 V C -0.077 175.979 176.094 -0.063 0.000 1.018 384 V CA -0.563 61.719 62.300 -0.029 0.000 0.841 384 V CB 1.224 33.068 31.823 0.035 0.000 0.991 384 V HN 0.583 nan 8.190 nan 0.000 0.437 385 V N 1.485 121.363 119.914 -0.059 0.000 3.126 385 V HA 0.854 4.975 4.120 0.002 0.000 0.314 385 V C -0.645 175.447 176.094 -0.003 0.000 1.138 385 V CA -0.810 61.469 62.300 -0.036 0.000 1.034 385 V CB 2.277 34.067 31.823 -0.054 0.000 1.075 385 V HN 0.780 nan 8.190 nan 0.000 0.442 386 D N 0.459 120.877 120.400 0.030 0.000 2.478 386 D HA 0.277 4.918 4.640 0.002 0.000 0.263 386 D C 0.691 176.984 176.300 -0.012 0.000 1.153 386 D CA -0.444 53.588 54.000 0.053 0.000 1.038 386 D CB 1.320 42.204 40.800 0.141 0.000 1.120 386 D HN 0.630 nan 8.370 nan 0.000 0.564 387 Q N -1.152 118.591 119.800 -0.096 0.000 2.364 387 Q HA -0.128 4.213 4.340 0.002 0.000 0.209 387 Q C 0.839 176.670 176.000 -0.283 0.000 0.977 387 Q CA 1.091 56.755 55.803 -0.232 0.000 0.885 387 Q CB -0.284 28.255 28.738 -0.333 0.000 0.941 387 Q HN 0.516 nan 8.270 nan 0.000 0.464 388 Y N -0.757 119.534 120.300 -0.015 0.000 2.490 388 Y HA 0.150 4.702 4.550 0.002 0.000 0.281 388 Y C 1.635 177.523 175.900 -0.021 0.000 1.174 388 Y CA 0.586 58.674 58.100 -0.019 0.000 1.295 388 Y CB 0.405 38.855 38.460 -0.017 0.000 1.062 388 Y HN 0.193 nan 8.280 nan 0.000 0.522 389 G N 0.446 109.293 108.800 0.078 0.000 2.157 389 G HA2 -0.327 3.634 3.960 0.002 0.000 0.248 389 G HA3 -0.327 3.634 3.960 0.002 0.000 0.248 389 G C 0.334 175.258 174.900 0.040 0.000 0.979 389 G CA 0.129 45.251 45.100 0.037 0.000 0.650 389 G HN 0.354 nan 8.290 nan 0.000 0.529 390 K N 1.156 121.599 120.400 0.072 0.000 2.249 390 K HA 0.497 4.818 4.320 0.002 0.000 0.280 390 K C -2.263 174.349 176.600 0.021 0.000 1.033 390 K CA -1.778 54.537 56.287 0.047 0.000 0.946 390 K CB 0.968 33.512 32.500 0.073 0.000 1.005 390 K HN 0.049 nan 8.250 nan 0.000 0.469 391 P HA 0.002 nan 4.420 nan 0.000 0.272 391 P C -1.216 176.084 177.300 0.001 0.000 1.223 391 P CA -0.453 62.626 63.100 -0.035 0.000 0.784 391 P CB 0.792 32.462 31.700 -0.050 0.000 0.923 392 V N 4.385 124.298 119.914 -0.002 0.000 2.250 392 V HA 0.269 4.390 4.120 0.002 0.000 0.268 392 V C -1.932 174.181 176.094 0.031 0.000 1.043 392 V CA -1.719 60.600 62.300 0.033 0.000 0.814 392 V CB 0.753 32.605 31.823 0.048 0.000 1.072 392 V HN 0.571 nan 8.190 nan 0.000 0.451 393 P HA 0.254 nan 4.420 nan 0.000 0.276 393 P C -0.093 177.236 177.300 0.048 0.000 1.244 393 P CA -0.266 62.855 63.100 0.036 0.000 0.801 393 P CB 0.482 32.201 31.700 0.032 0.000 1.006 394 N N -2.587 116.142 118.700 0.048 0.000 2.725 394 N HA -0.151 4.590 4.740 0.002 0.000 0.251 394 N C -0.353 175.218 175.510 0.102 0.000 1.031 394 N CA 0.785 53.871 53.050 0.060 0.000 0.720 394 N CB -1.631 36.882 38.487 0.043 0.000 0.930 394 N HN 0.450 nan 8.380 nan 0.000 0.543 395 T N 0.229 114.847 114.554 0.106 0.000 2.895 395 T HA 0.558 4.909 4.350 0.002 0.000 0.283 395 T C -0.466 174.335 174.700 0.167 0.000 1.014 395 T CA -0.723 61.467 62.100 0.149 0.000 1.037 395 T CB 1.123 70.061 68.868 0.116 0.000 1.006 395 T HN 0.214 nan 8.240 nan 0.000 0.468 396 L N 5.480 126.843 121.223 0.233 0.000 2.290 396 L HA 0.584 4.925 4.340 0.002 0.000 0.284 396 L C -1.003 175.942 176.870 0.125 0.000 1.078 396 L CA 0.024 54.966 54.840 0.170 0.000 0.815 396 L CB 0.737 42.829 42.059 0.054 0.000 1.162 396 L HN 0.376 nan 8.230 nan 0.000 0.435 397 V N 4.919 124.908 119.914 0.126 0.000 2.407 397 V HA 0.505 4.626 4.120 0.002 0.000 0.291 397 V C -0.356 175.871 176.094 0.221 0.000 1.018 397 V CA -0.708 61.687 62.300 0.159 0.000 0.842 397 V CB 1.207 33.094 31.823 0.107 0.000 0.996 397 V HN 0.783 nan 8.190 nan 0.000 0.426 398 E N 5.084 125.363 120.200 0.131 0.000 2.227 398 E HA 0.847 5.198 4.350 0.002 0.000 0.268 398 E C -0.712 175.807 176.600 -0.135 0.000 0.907 398 E CA -0.897 55.550 56.400 0.079 0.000 0.786 398 E CB 2.488 32.250 29.700 0.104 0.000 1.191 398 E HN 0.747 nan 8.360 nan 0.000 0.411 399 M N 0.220 119.650 119.600 -0.285 0.000 2.531 399 M HA 0.765 5.246 4.480 0.002 0.000 0.286 399 M C -1.906 174.341 176.300 -0.089 0.000 1.232 399 M CA -0.691 54.260 55.300 -0.582 0.000 0.877 399 M CB 1.376 33.115 32.600 -1.434 0.000 1.726 399 M HN 0.618 nan 8.290 nan 0.000 0.463 400 W N 0.734 121.895 121.300 -0.232 0.000 3.296 400 W HA 0.827 5.489 4.660 0.003 0.000 0.314 400 W C -1.867 174.705 176.519 0.088 0.000 1.238 400 W CA -0.417 56.883 57.345 -0.074 0.000 1.193 400 W CB 0.819 30.258 29.460 -0.035 0.000 1.383 400 W HN 1.194 nan 8.180 nan 0.000 0.545 401 Q N 1.722 121.649 119.800 0.212 0.000 2.782 401 Q HA 0.784 5.125 4.340 0.002 0.000 0.308 401 Q C -1.306 174.614 176.000 -0.132 0.000 0.883 401 Q CA -1.168 54.678 55.803 0.072 0.000 0.755 401 Q CB 1.375 30.096 28.738 -0.028 0.000 1.454 401 Q HN 0.944 nan 8.270 nan 0.000 0.452 402 A N 0.864 123.333 122.820 -0.585 0.000 2.257 402 A HA 0.603 4.924 4.320 0.002 0.000 0.290 402 A C -0.196 177.259 177.584 -0.214 0.000 1.201 402 A CA -0.004 51.608 52.037 -0.708 0.000 0.863 402 A CB -0.032 18.364 19.000 -1.007 0.000 1.256 402 A HN 0.825 nan 8.150 nan 0.000 0.506 403 N N -1.070 117.501 118.700 -0.215 0.000 2.431 403 N HA 0.396 5.137 4.740 0.002 0.000 0.289 403 N C 0.883 176.177 175.510 -0.361 0.000 1.277 403 N CA 0.219 52.999 53.050 -0.450 0.000 0.972 403 N CB -0.100 38.188 38.487 -0.332 0.000 1.143 403 N HN 0.621 nan 8.380 nan 0.000 0.578 404 A N -1.520 121.070 122.820 -0.384 0.000 2.076 404 A HA 0.034 4.356 4.320 0.002 0.000 0.220 404 A C 1.757 179.263 177.584 -0.130 0.000 1.160 404 A CA 1.693 53.578 52.037 -0.254 0.000 0.653 404 A CB -1.450 17.409 19.000 -0.236 0.000 0.801 404 A HN 0.816 nan 8.150 nan 0.000 0.455 405 G N -2.539 106.213 108.800 -0.081 0.000 3.126 405 G HA2 0.394 4.355 3.960 0.002 0.000 0.224 405 G HA3 0.394 4.355 3.960 0.002 0.000 0.224 405 G C 1.038 176.044 174.900 0.177 0.000 1.142 405 G CA 0.448 45.569 45.100 0.034 0.000 0.759 405 G HN 1.583 nan 8.290 nan 0.000 0.550 406 G N -0.302 108.555 108.800 0.094 0.000 2.136 406 G HA2 -0.250 3.711 3.960 0.002 0.000 0.242 406 G HA3 -0.250 3.711 3.960 0.002 0.000 0.242 406 G C 0.290 175.237 174.900 0.080 0.000 0.989 406 G CA 0.201 45.405 45.100 0.173 0.000 0.682 406 G HN 0.668 nan 8.290 nan 0.000 0.522 407 R N -0.086 120.427 120.500 0.022 0.000 2.265 407 R HA 0.669 5.010 4.340 0.002 0.000 0.319 407 R C -0.419 175.812 176.300 -0.116 0.000 1.006 407 R CA -0.790 55.330 56.100 0.034 0.000 0.880 407 R CB 0.174 30.511 30.300 0.060 0.000 1.077 407 R HN 0.177 nan 8.270 nan 0.000 0.454 408 Y N 2.238 122.520 120.300 -0.029 0.000 2.352 408 Y HA 0.360 4.911 4.550 0.001 0.000 0.326 408 Y C 0.820 176.738 175.900 0.030 0.000 1.166 408 Y CA -0.410 57.686 58.100 -0.006 0.000 1.182 408 Y CB 1.339 39.769 38.460 -0.050 0.000 1.216 408 Y HN 0.385 nan 8.280 nan 0.000 0.474 409 R N 3.667 124.276 120.500 0.182 0.000 3.235 409 R HA 0.132 4.473 4.340 0.002 0.000 0.232 409 R C -1.366 175.008 176.300 0.125 0.000 1.475 409 R CA 0.030 56.177 56.100 0.077 0.000 1.405 409 R CB -0.514 29.743 30.300 -0.072 0.000 1.266 409 R HN 0.660 nan 8.270 nan 0.000 0.650 410 H N 1.658 120.758 119.070 0.050 0.000 2.954 410 H HA 0.142 4.699 4.556 0.002 0.000 0.361 410 H C -0.032 175.301 175.328 0.009 0.000 1.122 410 H CA -0.620 55.433 56.048 0.009 0.000 1.217 410 H CB 1.421 31.168 29.762 -0.025 0.000 1.776 410 H HN 0.270 nan 8.280 nan 0.000 0.533 411 K N 2.399 122.864 120.400 0.107 0.000 2.052 411 K HA -0.239 4.082 4.320 0.002 0.000 0.215 411 K C 1.187 177.930 176.600 0.238 0.000 1.053 411 K CA 2.346 58.712 56.287 0.131 0.000 0.934 411 K CB -0.052 32.463 32.500 0.025 0.000 0.717 411 K HN 0.586 nan 8.250 nan 0.000 0.450 412 N N 0.727 119.683 118.700 0.427 0.000 2.573 412 N HA -0.098 4.643 4.740 0.002 0.000 0.187 412 N C -0.082 175.448 175.510 0.034 0.000 1.107 412 N CA -0.054 53.072 53.050 0.126 0.000 0.918 412 N CB 0.054 38.526 38.487 -0.025 0.000 0.966 412 N HN 0.156 nan 8.380 nan 0.000 0.448 413 D N 0.845 121.294 120.400 0.082 0.000 2.380 413 D HA 0.109 4.750 4.640 0.002 0.000 0.230 413 D C 0.030 176.395 176.300 0.108 0.000 1.154 413 D CA -0.384 53.659 54.000 0.072 0.000 0.859 413 D CB 0.500 41.362 40.800 0.103 0.000 1.045 413 D HN -0.088 nan 8.370 nan 0.000 0.495 414 R N 3.463 124.027 120.500 0.107 0.000 2.633 414 R HA 0.079 4.420 4.340 0.002 0.000 0.348 414 R C -0.132 176.262 176.300 0.158 0.000 1.100 414 R CA -0.713 55.451 56.100 0.106 0.000 1.068 414 R CB -1.132 29.214 30.300 0.076 0.000 1.351 414 R HN 0.422 nan 8.270 nan 0.000 0.575 415 Y N 2.471 122.794 120.300 0.037 0.000 2.497 415 Y HA -0.054 4.497 4.550 0.002 0.000 0.334 415 Y C 1.688 177.616 175.900 0.045 0.000 1.199 415 Y CA -0.705 57.422 58.100 0.046 0.000 1.425 415 Y CB 0.855 39.352 38.460 0.061 0.000 1.291 415 Y HN 0.138 nan 8.280 nan 0.000 0.562 416 L N 3.290 124.307 121.223 -0.343 0.000 2.456 416 L HA 0.235 4.576 4.340 0.002 0.000 0.224 416 L C 0.681 177.277 176.870 -0.456 0.000 1.148 416 L CA 0.797 55.432 54.840 -0.342 0.000 0.825 416 L CB -0.954 41.000 42.059 -0.175 0.000 0.937 416 L HN 0.642 nan 8.230 nan 0.000 0.450 417 A N 2.442 124.778 122.820 -0.807 0.000 2.440 417 A HA 0.480 4.801 4.320 0.002 0.000 0.251 417 A C -2.091 175.380 177.584 -0.188 0.000 1.089 417 A CA -1.164 50.623 52.037 -0.416 0.000 0.779 417 A CB -0.482 18.317 19.000 -0.336 0.000 1.022 417 A HN 0.270 nan 8.150 nan 0.000 0.492 418 P HA 0.204 nan 4.420 nan 0.000 0.272 418 P C -0.382 176.898 177.300 -0.034 0.000 1.230 418 P CA -0.148 62.917 63.100 -0.058 0.000 0.788 418 P CB 0.608 32.281 31.700 -0.044 0.000 0.949 419 L N 1.260 122.476 121.223 -0.011 0.000 2.453 419 L HA 0.216 4.557 4.340 0.002 0.000 0.261 419 L C 0.976 177.848 176.870 0.005 0.000 1.179 419 L CA -0.013 54.828 54.840 0.002 0.000 0.813 419 L CB 0.163 42.231 42.059 0.016 0.000 1.110 419 L HN 0.386 nan 8.230 nan 0.000 0.466 420 D N 2.672 123.079 120.400 0.012 0.000 2.349 420 D HA 0.225 4.866 4.640 0.002 0.000 0.232 420 D C -1.801 174.545 176.300 0.076 0.000 1.071 420 D CA -2.160 51.860 54.000 0.032 0.000 0.832 420 D CB 1.881 42.684 40.800 0.004 0.000 1.086 420 D HN 0.116 nan 8.370 nan 0.000 0.504 421 P HA -0.086 nan 4.420 nan 0.000 0.219 421 P C 0.003 177.511 177.300 0.346 0.000 1.146 421 P CA 1.032 64.256 63.100 0.206 0.000 0.808 421 P CB 0.192 31.976 31.700 0.139 0.000 0.779 422 N N -1.893 116.968 118.700 0.270 0.000 2.279 422 N HA 0.187 4.928 4.740 0.002 0.000 0.226 422 N C -0.630 175.105 175.510 0.376 0.000 1.126 422 N CA -0.262 52.998 53.050 0.350 0.000 0.846 422 N CB -0.115 38.493 38.487 0.200 0.000 1.050 422 N HN 0.078 nan 8.380 nan 0.000 0.502 423 F N -0.717 119.191 119.950 -0.070 0.000 2.557 423 F HA 0.564 5.092 4.527 0.002 0.000 0.316 423 F C 0.813 176.095 175.800 -0.863 0.000 1.141 423 F CA -0.901 56.922 58.000 -0.296 0.000 0.922 423 F CB 1.369 40.268 39.000 -0.170 0.000 1.194 423 F HN -0.085 nan 8.300 nan 0.000 0.443 424 G N 1.831 109.803 108.800 -1.380 0.000 2.641 424 G HA2 0.388 4.349 3.960 0.002 0.000 0.211 424 G HA3 0.388 4.349 3.960 0.002 0.000 0.211 424 G C 0.931 175.289 174.900 -0.902 0.000 1.190 424 G CA 0.252 44.686 45.100 -1.111 0.000 0.842 424 G HN 1.759 nan 8.290 nan 0.000 0.585 425 G N -1.558 106.574 108.800 -1.113 0.000 2.148 425 G HA2 -0.003 3.958 3.960 0.002 0.000 0.157 425 G HA3 -0.003 3.958 3.960 0.002 0.000 0.157 425 G C -0.243 174.543 174.900 -0.190 0.000 1.012 425 G CA 0.019 44.757 45.100 -0.603 0.000 0.677 425 G HN 1.025 nan 8.290 nan 0.000 0.506 426 V N -0.328 119.474 119.914 -0.186 0.000 2.735 426 V HA 0.980 5.101 4.120 0.002 0.000 0.310 426 V C 0.564 176.632 176.094 -0.043 0.000 1.061 426 V CA -0.024 62.245 62.300 -0.052 0.000 0.913 426 V CB 1.883 33.694 31.823 -0.019 0.000 1.005 426 V HN 1.182 nan 8.190 nan 0.000 0.428 427 G N 3.101 111.878 108.800 -0.038 0.000 2.704 427 G HA2 0.842 4.803 3.960 0.002 0.000 0.293 427 G HA3 0.842 4.803 3.960 0.002 0.000 0.293 427 G C -1.476 173.539 174.900 0.192 0.000 1.421 427 G CA -0.982 44.164 45.100 0.077 0.000 0.870 427 G HN 0.882 nan 8.290 nan 0.000 0.492 428 R N -1.622 119.154 120.500 0.459 0.000 2.707 428 R HA 0.807 5.148 4.340 0.002 0.000 0.272 428 R C -1.458 175.055 176.300 0.355 0.000 1.011 428 R CA -0.850 55.511 56.100 0.435 0.000 0.893 428 R CB 1.526 32.027 30.300 0.334 0.000 1.233 428 R HN 0.879 nan 8.270 nan 0.000 0.464 429 C N 2.376 121.748 119.300 0.119 0.000 3.006 429 C HA 0.599 5.060 4.460 0.002 0.000 0.359 429 C C -1.498 173.338 174.990 -0.257 0.000 1.103 429 C CA -0.725 58.143 59.018 -0.250 0.000 1.286 429 C CB 1.579 29.035 27.740 -0.473 0.000 1.694 429 C HN 0.906 nan 8.230 nan 0.000 0.511 430 L N 5.148 126.090 121.223 -0.468 0.000 2.289 430 L HA 0.633 4.974 4.340 0.002 0.000 0.285 430 L C 1.019 177.823 176.870 -0.111 0.000 1.049 430 L CA 0.615 55.312 54.840 -0.240 0.000 0.804 430 L CB 1.849 43.692 42.059 -0.360 0.000 1.195 430 L HN 0.936 nan 8.230 nan 0.000 0.428 431 T N 0.254 114.811 114.554 0.005 0.000 2.900 431 T HA 0.295 4.646 4.350 0.002 0.000 0.307 431 T C 0.023 174.738 174.700 0.024 0.000 1.065 431 T CA -0.629 61.500 62.100 0.048 0.000 1.105 431 T CB 0.540 69.459 68.868 0.085 0.000 0.979 431 T HN 0.676 nan 8.240 nan 0.000 0.544 432 D N 0.905 121.333 120.400 0.047 0.000 2.440 432 D HA 0.225 4.866 4.640 0.002 0.000 0.269 432 D C 1.318 177.653 176.300 0.058 0.000 1.249 432 D CA -0.756 53.271 54.000 0.045 0.000 1.055 432 D CB -0.123 40.711 40.800 0.058 0.000 1.104 432 D HN 0.384 nan 8.370 nan 0.000 0.561 433 S N -1.168 114.566 115.700 0.057 0.000 2.419 433 S HA -0.152 4.319 4.470 0.002 0.000 0.235 433 S C 1.080 175.718 174.600 0.062 0.000 1.019 433 S CA 1.129 59.359 58.200 0.051 0.000 0.982 433 S CB -0.298 62.928 63.200 0.044 0.000 0.789 433 S HN 0.522 nan 8.310 nan 0.000 0.490 434 D N 0.037 120.505 120.400 0.112 0.000 2.339 434 D HA 0.197 4.838 4.640 0.002 0.000 0.217 434 D C 1.294 177.549 176.300 -0.075 0.000 1.050 434 D CA 0.570 54.643 54.000 0.123 0.000 0.856 434 D CB 0.361 41.388 40.800 0.378 0.000 0.922 434 D HN 0.503 nan 8.370 nan 0.000 0.518 435 G N 0.891 109.660 108.800 -0.051 0.000 2.141 435 G HA2 -0.284 3.677 3.960 0.002 0.000 0.242 435 G HA3 -0.284 3.677 3.960 0.002 0.000 0.242 435 G C -0.095 174.690 174.900 -0.192 0.000 0.982 435 G CA -0.167 44.855 45.100 -0.128 0.000 0.662 435 G HN 0.274 nan 8.290 nan 0.000 0.527 436 Y N 0.140 120.449 120.300 0.016 0.000 2.299 436 Y HA 0.598 5.149 4.550 0.001 0.000 0.326 436 Y C 0.652 176.550 175.900 -0.004 0.000 1.164 436 Y CA -0.320 57.760 58.100 -0.034 0.000 1.234 436 Y CB 0.753 39.167 38.460 -0.076 0.000 1.219 436 Y HN 0.436 nan 8.280 nan 0.000 0.497 437 Y N -0.710 119.656 120.300 0.110 0.000 2.609 437 Y HA 0.837 5.388 4.550 0.001 0.000 0.342 437 Y C -0.877 175.001 175.900 -0.037 0.000 1.058 437 Y CA -1.508 56.566 58.100 -0.043 0.000 1.055 437 Y CB 1.709 40.129 38.460 -0.066 0.000 1.292 437 Y HN 0.483 nan 8.280 nan 0.000 0.476 438 S N 1.313 116.951 115.700 -0.103 0.000 2.550 438 S HA 0.846 5.317 4.470 0.002 0.000 0.270 438 S C -1.972 172.561 174.600 -0.111 0.000 1.145 438 S CA -0.663 57.505 58.200 -0.053 0.000 0.852 438 S CB 1.406 64.602 63.200 -0.007 0.000 1.119 438 S HN 0.655 nan 8.310 nan 0.000 0.465 439 F N 0.502 120.665 119.950 0.356 0.000 2.613 439 F HA 0.692 5.220 4.527 0.001 0.000 0.310 439 F C 0.097 176.017 175.800 0.200 0.000 1.085 439 F CA -0.754 57.417 58.000 0.285 0.000 0.945 439 F CB 2.177 41.344 39.000 0.278 0.000 1.298 439 F HN 0.731 nan 8.300 nan 0.000 0.455 440 R N 1.250 121.952 120.500 0.337 0.000 2.513 440 R HA 0.729 5.070 4.340 0.002 0.000 0.301 440 R C -1.199 175.219 176.300 0.197 0.000 0.968 440 R CA -0.004 56.222 56.100 0.211 0.000 0.872 440 R CB 2.080 32.453 30.300 0.122 0.000 1.177 440 R HN 0.913 nan 8.270 nan 0.000 0.444 441 T N 3.059 117.730 114.554 0.194 0.000 2.626 441 T HA 0.525 4.876 4.350 0.002 0.000 0.299 441 T C -1.280 173.494 174.700 0.122 0.000 1.181 441 T CA -0.628 61.592 62.100 0.201 0.000 1.053 441 T CB 0.811 69.803 68.868 0.207 0.000 1.566 441 T HN 0.559 nan 8.240 nan 0.000 0.486 442 I N -0.101 120.499 120.570 0.051 0.000 2.603 442 I HA 0.706 4.877 4.170 0.002 0.000 0.300 442 I C -0.329 175.698 176.117 -0.149 0.000 1.017 442 I CA -1.177 60.062 61.300 -0.101 0.000 1.098 442 I CB 1.639 39.477 38.000 -0.268 0.000 1.279 442 I HN 0.530 nan 8.210 nan 0.000 0.437 443 K N 5.487 125.766 120.400 -0.201 0.000 2.416 443 K HA 0.354 4.675 4.320 0.002 0.000 0.283 443 K C -2.274 174.123 176.600 -0.338 0.000 1.037 443 K CA -1.320 54.755 56.287 -0.354 0.000 0.995 443 K CB 0.560 32.754 32.500 -0.509 0.000 0.938 443 K HN 0.469 nan 8.250 nan 0.000 0.475 444 P HA 0.131 nan 4.420 nan 0.000 0.274 444 P C -0.438 176.735 177.300 -0.211 0.000 1.246 444 P CA -0.464 62.489 63.100 -0.244 0.000 0.795 444 P CB 0.935 32.515 31.700 -0.200 0.000 1.006 445 G N 0.552 109.281 108.800 -0.119 0.000 2.410 445 G HA2 0.561 4.522 3.960 0.002 0.000 0.330 445 G HA3 0.561 4.522 3.960 0.002 0.000 0.330 445 G C -2.597 172.354 174.900 0.086 0.000 1.142 445 G CA -1.662 43.422 45.100 -0.026 0.000 0.902 445 G HN 0.355 nan 8.290 nan 0.000 0.491 446 P HA 0.246 nan 4.420 nan 0.000 0.273 446 P C -1.448 176.031 177.300 0.297 0.000 1.250 446 P CA 0.070 63.243 63.100 0.122 0.000 0.793 446 P CB 0.590 32.366 31.700 0.128 0.000 1.011 447 Y N -3.813 116.647 120.300 0.267 0.000 2.581 447 Y HA 0.624 5.176 4.550 0.002 0.000 0.337 447 Y C -3.076 172.738 175.900 -0.143 0.000 1.108 447 Y CA -3.211 54.898 58.100 0.015 0.000 1.033 447 Y CB 0.465 38.855 38.460 -0.118 0.000 1.318 447 Y HN 0.186 nan 8.280 nan 0.000 0.459 448 P HA 0.201 nan 4.420 nan 0.000 0.276 448 P C -1.135 176.080 177.300 -0.142 0.000 1.244 448 P CA 0.217 62.756 63.100 -0.935 0.000 0.801 448 P CB 1.214 31.960 31.700 -1.589 0.000 1.006 449 W N 0.556 121.629 121.300 -0.378 0.000 3.296 449 W HA 0.396 5.056 4.660 0.001 0.000 0.314 449 W C -1.091 175.345 176.519 -0.139 0.000 1.238 449 W CA -1.153 56.105 57.345 -0.146 0.000 1.193 449 W CB 0.443 29.895 29.460 -0.014 0.000 1.383 449 W HN 0.224 nan 8.180 nan 0.000 0.545 450 R N 3.078 123.526 120.500 -0.087 0.000 2.612 450 R HA 0.088 4.429 4.340 0.002 0.000 0.273 450 R C -0.105 175.988 176.300 -0.346 0.000 1.376 450 R CA 0.211 56.183 56.100 -0.213 0.000 1.171 450 R CB 0.125 30.381 30.300 -0.073 0.000 1.151 450 R HN 0.545 nan 8.270 nan 0.000 0.560 451 N N 1.024 119.323 118.700 -0.669 0.000 2.833 451 N HA 0.139 4.880 4.740 0.002 0.000 0.168 451 N C 0.575 175.841 175.510 -0.406 0.000 1.383 451 N CA 0.298 52.932 53.050 -0.692 0.000 1.103 451 N CB 0.160 37.750 38.487 -1.495 0.000 1.235 451 N HN 0.361 nan 8.380 nan 0.000 0.437 452 G N -0.354 108.192 108.800 -0.424 0.000 2.588 452 G HA2 0.306 4.267 3.960 0.002 0.000 0.281 452 G HA3 0.306 4.267 3.960 0.002 0.000 0.281 452 G C -1.840 172.919 174.900 -0.235 0.000 1.236 452 G CA -0.696 44.262 45.100 -0.237 0.000 0.969 452 G HN 0.353 nan 8.290 nan 0.000 0.504 453 P HA 0.021 nan 4.420 nan 0.000 0.229 453 P C 0.407 177.647 177.300 -0.100 0.000 1.160 453 P CA 0.952 63.984 63.100 -0.112 0.000 0.777 453 P CB 0.385 32.049 31.700 -0.061 0.000 0.814 454 N N -0.300 118.345 118.700 -0.091 0.000 2.651 454 N HA 0.081 4.822 4.740 0.002 0.000 0.277 454 N C -1.488 174.038 175.510 0.027 0.000 1.787 454 N CA -0.182 52.872 53.050 0.006 0.000 0.818 454 N CB -0.175 38.385 38.487 0.123 0.000 1.316 454 N HN -0.283 nan 8.380 nan 0.000 0.503 455 D N 0.265 120.535 120.400 -0.216 0.000 2.177 455 D HA 0.384 5.025 4.640 0.002 0.000 0.247 455 D C -0.671 175.544 176.300 -0.141 0.000 1.063 455 D CA 0.295 54.189 54.000 -0.177 0.000 0.867 455 D CB 0.674 41.129 40.800 -0.577 0.000 1.168 455 D HN 0.221 nan 8.370 nan 0.000 0.445 456 W N 1.982 123.375 121.300 0.155 0.000 2.830 456 W HA 0.323 4.984 4.660 0.002 0.000 0.335 456 W C 0.148 176.712 176.519 0.074 0.000 1.043 456 W CA -0.916 56.513 57.345 0.140 0.000 1.239 456 W CB 1.064 30.537 29.460 0.022 0.000 1.378 456 W HN -0.107 nan 8.180 nan 0.000 0.456 457 R N 3.025 123.552 120.500 0.044 0.000 2.543 457 R HA 0.302 4.643 4.340 0.002 0.000 0.277 457 R C -2.186 174.087 176.300 -0.046 0.000 1.074 457 R CA -2.184 53.780 56.100 -0.228 0.000 1.076 457 R CB -0.162 29.710 30.300 -0.714 0.000 0.993 457 R HN 0.118 nan 8.270 nan 0.000 0.459 458 P HA 0.072 nan 4.420 nan 0.000 0.272 458 P C -0.682 176.764 177.300 0.244 0.000 1.240 458 P CA -0.375 62.773 63.100 0.080 0.000 0.791 458 P CB 0.450 32.152 31.700 0.003 0.000 0.978 459 A N 2.312 125.240 122.820 0.180 0.000 2.540 459 A HA 0.343 4.664 4.320 0.002 0.000 0.239 459 A C 0.420 178.208 177.584 0.339 0.000 1.061 459 A CA 0.594 52.718 52.037 0.145 0.000 0.758 459 A CB -0.737 18.258 19.000 -0.008 0.000 0.991 459 A HN 0.830 nan 8.150 nan 0.000 0.502 460 H N -0.690 118.456 119.070 0.127 0.000 2.967 460 H HA 0.637 5.194 4.556 0.002 0.000 0.318 460 H C -1.925 173.311 175.328 -0.153 0.000 1.375 460 H CA -1.090 54.891 56.048 -0.113 0.000 1.132 460 H CB 0.928 30.451 29.762 -0.398 0.000 1.848 460 H HN 0.472 nan 8.280 nan 0.000 0.524 461 I N 2.047 122.461 120.570 -0.260 0.000 2.466 461 I HA 0.193 4.364 4.170 0.002 0.000 0.289 461 I C -0.206 175.686 176.117 -0.375 0.000 1.026 461 I CA -0.646 60.500 61.300 -0.256 0.000 1.078 461 I CB 1.970 39.904 38.000 -0.110 0.000 1.249 461 I HN 0.440 nan 8.210 nan 0.000 0.429 462 H N 5.638 124.365 119.070 -0.573 0.000 2.582 462 H HA 0.387 4.944 4.556 0.002 0.000 0.345 462 H C -1.181 173.671 175.328 -0.793 0.000 1.104 462 H CA 0.265 55.787 56.048 -0.878 0.000 1.390 462 H CB 1.419 29.915 29.762 -2.110 0.000 1.461 462 H HN 0.288 nan 8.280 nan 0.000 0.551 463 F N -0.164 119.532 119.950 -0.423 0.000 2.563 463 F HA 0.450 4.978 4.527 0.003 0.000 0.316 463 F C 0.498 176.301 175.800 0.005 0.000 1.076 463 F CA -0.621 57.280 58.000 -0.165 0.000 0.921 463 F CB 2.455 41.426 39.000 -0.050 0.000 1.209 463 F HN 0.554 nan 8.300 nan 0.000 0.462 464 G N 3.073 112.018 108.800 0.242 0.000 2.683 464 G HA2 0.677 4.638 3.960 0.002 0.000 0.299 464 G HA3 0.677 4.638 3.960 0.002 0.000 0.299 464 G C -1.847 173.172 174.900 0.199 0.000 1.432 464 G CA -0.462 44.785 45.100 0.245 0.000 0.978 464 G HN 0.383 nan 8.290 nan 0.000 0.513 465 I N 1.672 122.346 120.570 0.173 0.000 2.498 465 I HA 0.289 4.460 4.170 0.002 0.000 0.290 465 I C 1.302 177.494 176.117 0.124 0.000 1.032 465 I CA -0.675 60.711 61.300 0.143 0.000 1.073 465 I CB 2.162 40.237 38.000 0.125 0.000 1.251 465 I HN 0.533 nan 8.210 nan 0.000 0.426 466 S N 3.786 119.571 115.700 0.142 0.000 2.345 466 S HA 0.346 4.817 4.470 0.002 0.000 0.219 466 S C 1.175 175.840 174.600 0.107 0.000 1.031 466 S CA 0.439 58.738 58.200 0.165 0.000 0.984 466 S CB -0.786 62.601 63.200 0.311 0.000 0.874 466 S HN 1.463 nan 8.310 nan 0.000 0.451 467 G N 1.889 110.753 108.800 0.107 0.000 2.782 467 G HA2 -0.129 3.832 3.960 0.002 0.000 0.228 467 G HA3 -0.129 3.832 3.960 0.002 0.000 0.228 467 G C -2.175 172.759 174.900 0.056 0.000 1.372 467 G CA -0.286 44.854 45.100 0.067 0.000 0.862 467 G HN 0.354 nan 8.290 nan 0.000 0.547 468 P HA 0.132 nan 4.420 nan 0.000 0.233 468 P C 0.849 178.146 177.300 -0.004 0.000 1.167 468 P CA 1.861 65.001 63.100 0.067 0.000 0.770 468 P CB 0.073 31.888 31.700 0.191 0.000 0.837 469 S N -1.411 114.203 115.700 -0.143 0.000 2.656 469 S HA 0.359 4.830 4.470 0.002 0.000 0.273 469 S C 0.877 175.379 174.600 -0.164 0.000 1.168 469 S CA -0.743 57.352 58.200 -0.175 0.000 0.817 469 S CB 0.251 63.256 63.200 -0.325 0.000 1.146 469 S HN -0.014 nan 8.310 nan 0.000 0.475 470 I N -1.319 119.182 120.570 -0.114 0.000 2.830 470 I HA 0.242 4.413 4.170 0.002 0.000 0.263 470 I C 2.007 178.054 176.117 -0.117 0.000 1.230 470 I CA 1.072 62.329 61.300 -0.072 0.000 1.480 470 I CB -0.605 37.377 38.000 -0.031 0.000 1.095 470 I HN 0.654 nan 8.210 nan 0.000 0.455 471 A N 1.806 124.493 122.820 -0.221 0.000 2.066 471 A HA -0.099 4.222 4.320 0.002 0.000 0.218 471 A C 2.408 179.837 177.584 -0.258 0.000 1.157 471 A CA 1.862 53.754 52.037 -0.242 0.000 0.670 471 A CB -0.980 17.851 19.000 -0.282 0.000 0.804 471 A HN 0.644 nan 8.150 nan 0.000 0.453 472 T N -2.733 111.634 114.554 -0.312 0.000 3.044 472 T HA 0.109 4.460 4.350 0.002 0.000 0.255 472 T C 0.961 175.625 174.700 -0.060 0.000 1.073 472 T CA 0.515 62.502 62.100 -0.189 0.000 1.125 472 T CB -0.328 68.422 68.868 -0.197 0.000 0.908 472 T HN 0.249 nan 8.240 nan 0.000 0.480 473 K N 1.821 122.195 120.400 -0.044 0.000 2.550 473 K HA 0.272 4.593 4.320 0.002 0.000 0.280 473 K C -0.739 175.882 176.600 0.034 0.000 0.987 473 K CA -0.293 56.007 56.287 0.021 0.000 1.048 473 K CB -0.192 32.331 32.500 0.039 0.000 0.879 473 K HN 0.435 nan 8.250 nan 0.000 0.491 474 L N 4.655 125.922 121.223 0.073 0.000 2.465 474 L HA 0.613 4.954 4.340 0.002 0.000 0.257 474 L C -1.577 175.372 176.870 0.132 0.000 0.988 474 L CA -0.560 54.336 54.840 0.093 0.000 0.827 474 L CB 1.674 43.798 42.059 0.108 0.000 1.397 474 L HN 0.762 nan 8.230 nan 0.000 0.410 475 I N 2.407 123.061 120.570 0.139 0.000 2.545 475 I HA 0.684 4.855 4.170 0.002 0.000 0.292 475 I C -0.375 175.828 176.117 0.144 0.000 1.040 475 I CA -0.296 61.109 61.300 0.175 0.000 1.068 475 I CB 2.275 40.408 38.000 0.221 0.000 1.251 475 I HN 0.685 nan 8.210 nan 0.000 0.424 476 T N 3.849 118.477 114.554 0.124 0.000 2.645 476 T HA 0.469 4.820 4.350 0.002 0.000 0.300 476 T C -1.908 172.737 174.700 -0.090 0.000 1.210 476 T CA -0.510 61.619 62.100 0.048 0.000 1.034 476 T CB 1.893 70.820 68.868 0.098 0.000 1.537 476 T HN 0.606 nan 8.240 nan 0.000 0.492 477 Q N 1.068 120.703 119.800 -0.277 0.000 2.375 477 Q HA 0.630 4.971 4.340 0.002 0.000 0.271 477 Q C -1.284 174.189 176.000 -0.878 0.000 1.074 477 Q CA -0.773 54.649 55.803 -0.635 0.000 0.808 477 Q CB 3.000 31.191 28.738 -0.911 0.000 1.327 477 Q HN 0.616 nan 8.270 nan 0.000 0.441 478 L N 2.062 122.691 121.223 -0.991 0.000 2.295 478 L HA 0.559 4.900 4.340 0.002 0.000 0.285 478 L C -1.644 174.557 176.870 -1.115 0.000 1.035 478 L CA -0.540 53.531 54.840 -1.282 0.000 0.806 478 L CB 0.634 41.795 42.059 -1.495 0.000 1.214 478 L HN 0.604 nan 8.230 nan 0.000 0.426 479 Y N 3.316 123.287 120.300 -0.548 0.000 2.587 479 Y HA 0.556 5.107 4.550 0.002 0.000 0.337 479 Y C -0.714 174.921 175.900 -0.440 0.000 1.065 479 Y CA -0.661 57.243 58.100 -0.327 0.000 1.126 479 Y CB 1.587 39.945 38.460 -0.169 0.000 1.279 479 Y HN 0.366 nan 8.280 nan 0.000 0.489 480 F N 0.147 120.094 119.950 -0.004 0.000 2.458 480 F HA 0.282 4.809 4.527 0.001 0.000 0.336 480 F C 0.335 176.152 175.800 0.028 0.000 1.114 480 F CA -1.309 56.638 58.000 -0.089 0.000 0.987 480 F CB 1.307 40.140 39.000 -0.278 0.000 1.130 480 F HN 0.434 nan 8.300 nan 0.000 0.458 481 E N 1.889 122.257 120.200 0.280 0.000 2.966 481 E HA 0.148 4.499 4.350 0.002 0.000 0.254 481 E C 1.209 177.918 176.600 0.182 0.000 0.923 481 E CA 1.299 57.834 56.400 0.225 0.000 0.960 481 E CB 0.022 29.897 29.700 0.292 0.000 0.901 481 E HN 0.943 nan 8.360 nan 0.000 0.525 482 G N 4.025 112.892 108.800 0.111 0.000 2.179 482 G HA2 -0.309 3.652 3.960 0.002 0.000 0.260 482 G HA3 -0.309 3.652 3.960 0.002 0.000 0.260 482 G C 0.047 174.976 174.900 0.048 0.000 0.977 482 G CA 0.173 45.315 45.100 0.070 0.000 0.641 482 G HN 0.742 nan 8.290 nan 0.000 0.533 483 D N 1.387 121.824 120.400 0.061 0.000 2.434 483 D HA 0.259 4.900 4.640 0.002 0.000 0.252 483 D C 0.012 176.308 176.300 -0.007 0.000 1.185 483 D CA -1.224 52.792 54.000 0.027 0.000 0.886 483 D CB 1.233 42.068 40.800 0.059 0.000 1.148 483 D HN 0.230 nan 8.370 nan 0.000 0.483 484 P HA -0.068 nan 4.420 nan 0.000 0.230 484 P C 1.590 178.862 177.300 -0.048 0.000 1.158 484 P CA 0.443 63.521 63.100 -0.036 0.000 0.769 484 P CB 0.383 32.058 31.700 -0.041 0.000 0.807 485 L N -1.059 120.135 121.223 -0.049 0.000 2.313 485 L HA -0.027 4.314 4.340 0.002 0.000 0.214 485 L C 2.571 179.393 176.870 -0.081 0.000 1.119 485 L CA 0.439 55.252 54.840 -0.046 0.000 0.809 485 L CB -0.581 41.465 42.059 -0.021 0.000 0.933 485 L HN -0.136 nan 8.230 nan 0.000 0.449 486 I N 1.057 121.560 120.570 -0.112 0.000 2.074 486 I HA -0.285 3.886 4.170 0.002 0.000 0.238 486 I C -0.279 175.721 176.117 -0.194 0.000 1.037 486 I CA 1.858 63.034 61.300 -0.206 0.000 1.301 486 I CB -1.615 36.266 38.000 -0.198 0.000 1.016 486 I HN 0.257 nan 8.210 nan 0.000 0.400 487 P HA -0.112 nan 4.420 nan 0.000 0.230 487 P C 1.462 178.717 177.300 -0.076 0.000 1.158 487 P CA 1.482 64.522 63.100 -0.099 0.000 0.769 487 P CB -0.014 31.645 31.700 -0.069 0.000 0.807 488 M N -1.528 118.034 119.600 -0.063 0.000 2.502 488 M HA 0.068 4.549 4.480 0.002 0.000 0.243 488 M C 0.749 177.044 176.300 -0.008 0.000 1.130 488 M CA -0.001 55.284 55.300 -0.024 0.000 1.055 488 M CB 0.102 32.700 32.600 -0.002 0.000 1.457 488 M HN -0.096 nan 8.290 nan 0.000 0.488 489 C N 2.082 121.352 119.300 -0.051 0.000 2.394 489 C HA 0.240 4.701 4.460 0.002 0.000 0.362 489 C C -1.179 173.789 174.990 -0.037 0.000 1.268 489 C CA -1.673 57.327 59.018 -0.031 0.000 1.828 489 C CB 0.430 28.083 27.740 -0.145 0.000 2.442 489 C HN 0.269 nan 8.230 nan 0.000 0.549 490 P HA -0.074 nan 4.420 nan 0.000 0.218 490 P C 1.434 178.713 177.300 -0.036 0.000 1.149 490 P CA 1.481 64.616 63.100 0.059 0.000 0.817 490 P CB 0.058 31.857 31.700 0.164 0.000 0.785 491 I N -1.317 119.145 120.570 -0.180 0.000 2.252 491 I HA -0.192 3.979 4.170 0.002 0.000 0.245 491 I C 2.178 178.173 176.117 -0.203 0.000 1.102 491 I CA 1.254 62.337 61.300 -0.361 0.000 1.385 491 I CB -0.721 36.917 38.000 -0.604 0.000 1.064 491 I HN -0.168 nan 8.210 nan 0.000 0.414 492 V N 1.071 120.848 119.914 -0.229 0.000 2.261 492 V HA -0.297 3.824 4.120 0.002 0.000 0.246 492 V C 2.270 178.273 176.094 -0.153 0.000 1.047 492 V CA 1.871 64.022 62.300 -0.248 0.000 1.015 492 V CB -0.715 30.860 31.823 -0.413 0.000 0.642 492 V HN 0.384 nan 8.190 nan 0.000 0.446 493 K N 1.037 121.364 120.400 -0.122 0.000 2.442 493 K HA -0.162 4.159 4.320 0.002 0.000 0.200 493 K C 2.166 178.742 176.600 -0.040 0.000 1.045 493 K CA 1.452 57.695 56.287 -0.074 0.000 0.937 493 K CB -0.360 32.111 32.500 -0.047 0.000 0.757 493 K HN 0.695 nan 8.250 nan 0.000 0.474 494 S N 0.789 116.472 115.700 -0.028 0.000 2.442 494 S HA -0.090 4.381 4.470 0.002 0.000 0.236 494 S C 0.933 175.527 174.600 -0.010 0.000 1.007 494 S CA 0.478 58.691 58.200 0.022 0.000 0.965 494 S CB -0.377 62.865 63.200 0.069 0.000 0.773 494 S HN 0.170 nan 8.310 nan 0.000 0.504 495 I N 2.095 122.628 120.570 -0.062 0.000 2.322 495 I HA 0.266 4.437 4.170 0.002 0.000 0.292 495 I C 1.511 177.555 176.117 -0.122 0.000 1.060 495 I CA -0.297 60.932 61.300 -0.118 0.000 1.309 495 I CB 1.068 38.956 38.000 -0.186 0.000 1.415 495 I HN 0.225 nan 8.210 nan 0.000 0.492 496 A N 5.603 128.364 122.820 -0.099 0.000 1.902 496 A HA -0.193 4.128 4.320 0.002 0.000 0.217 496 A C 1.198 178.723 177.584 -0.099 0.000 1.181 496 A CA 1.172 53.166 52.037 -0.073 0.000 0.623 496 A CB -0.456 18.526 19.000 -0.031 0.000 0.818 496 A HN 0.801 nan 8.150 nan 0.000 0.443 497 N N 0.351 118.953 118.700 -0.164 0.000 2.406 497 N HA 0.227 4.968 4.740 0.002 0.000 0.251 497 N C -1.772 173.603 175.510 -0.224 0.000 1.069 497 N CA -1.752 51.195 53.050 -0.172 0.000 0.947 497 N CB 1.333 39.692 38.487 -0.213 0.000 1.111 497 N HN 0.034 nan 8.380 nan 0.000 0.497 498 P HA -0.180 nan 4.420 nan 0.000 0.218 498 P C 0.244 177.480 177.300 -0.107 0.000 1.146 498 P CA 1.366 64.403 63.100 -0.106 0.000 0.813 498 P CB 0.330 31.996 31.700 -0.056 0.000 0.778 499 E N -0.185 119.964 120.200 -0.085 0.000 2.208 499 E HA -0.023 4.328 4.350 0.002 0.000 0.193 499 E C 2.227 178.748 176.600 -0.131 0.000 0.988 499 E CA 1.075 57.475 56.400 0.001 0.000 0.828 499 E CB -0.648 29.174 29.700 0.203 0.000 0.763 499 E HN 0.218 nan 8.360 nan 0.000 0.478 500 A N 0.356 122.826 122.820 -0.584 0.000 1.929 500 A HA -0.087 4.234 4.320 0.002 0.000 0.216 500 A C 2.359 179.714 177.584 -0.381 0.000 1.176 500 A CA 0.780 52.249 52.037 -0.946 0.000 0.628 500 A CB -0.438 17.491 19.000 -1.785 0.000 0.816 500 A HN 0.136 nan 8.150 nan 0.000 0.444 501 V N 0.193 119.944 119.914 -0.271 0.000 2.287 501 V HA -0.282 3.839 4.120 0.002 0.000 0.248 501 V C 2.699 178.764 176.094 -0.048 0.000 1.053 501 V CA 2.052 64.267 62.300 -0.142 0.000 1.027 501 V CB -0.749 30.988 31.823 -0.143 0.000 0.646 501 V HN 0.529 nan 8.190 nan 0.000 0.447 502 Q N -0.187 119.592 119.800 -0.035 0.000 2.197 502 Q HA -0.254 4.087 4.340 0.002 0.000 0.207 502 Q C 2.245 178.285 176.000 0.067 0.000 0.984 502 Q CA 1.598 57.415 55.803 0.024 0.000 0.869 502 Q CB -0.436 28.322 28.738 0.033 0.000 0.906 502 Q HN 0.706 nan 8.270 nan 0.000 0.426 503 Q N -0.342 119.500 119.800 0.070 0.000 2.364 503 Q HA -0.031 4.310 4.340 0.002 0.000 0.209 503 Q C 1.646 177.745 176.000 0.166 0.000 0.977 503 Q CA 0.544 56.412 55.803 0.109 0.000 0.885 503 Q CB 0.144 28.965 28.738 0.138 0.000 0.941 503 Q HN 0.374 nan 8.270 nan 0.000 0.464 504 L N 0.285 121.609 121.223 0.168 0.000 2.607 504 L HA 0.214 4.555 4.340 0.002 0.000 0.228 504 L C 0.433 177.388 176.870 0.143 0.000 1.123 504 L CA -0.069 54.905 54.840 0.224 0.000 0.890 504 L CB 0.398 42.581 42.059 0.207 0.000 1.103 504 L HN 0.104 nan 8.230 nan 0.000 0.468 505 I N 0.796 121.455 120.570 0.149 0.000 2.312 505 I HA 0.265 4.436 4.170 0.002 0.000 0.290 505 I C 0.582 176.759 176.117 0.099 0.000 1.008 505 I CA -0.350 60.998 61.300 0.080 0.000 1.226 505 I CB 1.511 39.566 38.000 0.092 0.000 1.371 505 I HN -0.046 nan 8.210 nan 0.000 0.468 506 A N 7.850 130.650 122.820 -0.034 0.000 2.401 506 A HA 0.427 4.748 4.320 0.002 0.000 0.259 506 A C -0.133 177.609 177.584 0.264 0.000 1.103 506 A CA -0.502 51.589 52.037 0.090 0.000 0.789 506 A CB 0.310 19.238 19.000 -0.119 0.000 1.035 506 A HN 0.551 nan 8.150 nan 0.000 0.491 507 K N 1.826 122.385 120.400 0.266 0.000 2.130 507 K HA 0.325 4.646 4.320 0.002 0.000 0.268 507 K C -0.476 176.183 176.600 0.099 0.000 0.983 507 K CA -0.819 55.591 56.287 0.205 0.000 0.893 507 K CB 1.697 34.263 32.500 0.109 0.000 1.066 507 K HN 0.601 nan 8.250 nan 0.000 0.450 508 L N 2.250 123.434 121.223 -0.064 0.000 2.499 508 L HA 0.006 4.347 4.340 0.002 0.000 0.273 508 L C -0.143 176.586 176.870 -0.235 0.000 1.195 508 L CA 0.824 55.375 54.840 -0.482 0.000 0.882 508 L CB 0.080 41.971 42.059 -0.281 0.000 1.133 508 L HN 0.514 nan 8.230 nan 0.000 0.483 509 D N 5.028 125.267 120.400 -0.268 0.000 2.404 509 D HA 0.162 4.803 4.640 0.002 0.000 0.267 509 D C 0.768 177.007 176.300 -0.100 0.000 1.194 509 D CA -0.369 53.563 54.000 -0.112 0.000 0.910 509 D CB 0.676 41.444 40.800 -0.052 0.000 1.090 509 D HN 0.509 nan 8.370 nan 0.000 0.511 510 M N 1.223 120.770 119.600 -0.087 0.000 2.279 510 M HA -0.102 4.379 4.480 0.002 0.000 0.264 510 M C 1.260 177.537 176.300 -0.039 0.000 1.062 510 M CA 0.737 56.000 55.300 -0.062 0.000 1.099 510 M CB -0.648 31.924 32.600 -0.048 0.000 1.394 510 M HN 0.359 nan 8.290 nan 0.000 0.426 511 N N 0.676 119.355 118.700 -0.035 0.000 2.223 511 N HA -0.152 4.589 4.740 0.002 0.000 0.185 511 N C 1.259 176.755 175.510 -0.024 0.000 1.016 511 N CA 1.105 54.139 53.050 -0.026 0.000 0.863 511 N CB -0.423 38.050 38.487 -0.022 0.000 0.983 511 N HN 0.377 nan 8.380 nan 0.000 0.429 512 N N 0.450 119.136 118.700 -0.024 0.000 2.299 512 N HA 0.136 4.877 4.740 0.002 0.000 0.187 512 N C -0.211 175.297 175.510 -0.004 0.000 1.099 512 N CA -0.144 52.897 53.050 -0.015 0.000 0.867 512 N CB 0.180 38.662 38.487 -0.008 0.000 0.974 512 N HN 0.148 nan 8.380 nan 0.000 0.477 513 A N 0.438 123.252 122.820 -0.010 0.000 2.483 513 A HA 0.203 4.524 4.320 0.002 0.000 0.238 513 A C -0.018 177.568 177.584 0.005 0.000 1.070 513 A CA -0.021 52.015 52.037 -0.001 0.000 0.770 513 A CB 0.066 19.056 19.000 -0.016 0.000 1.008 513 A HN 0.213 nan 8.150 nan 0.000 0.497 514 N N 2.075 120.783 118.700 0.014 0.000 2.457 514 N HA 0.404 5.145 4.740 0.002 0.000 0.250 514 N C -2.845 172.671 175.510 0.010 0.000 0.982 514 N CA -1.471 51.588 53.050 0.014 0.000 0.941 514 N CB 1.002 39.502 38.487 0.022 0.000 1.120 514 N HN 0.296 nan 8.380 nan 0.000 0.505 515 P HA 0.032 nan 4.420 nan 0.000 0.265 515 P C 0.369 177.672 177.300 0.005 0.000 1.187 515 P CA 0.147 63.249 63.100 0.003 0.000 0.766 515 P CB 0.410 32.111 31.700 0.000 0.000 0.820 516 M N -0.325 119.278 119.600 0.004 0.000 2.762 516 M HA -0.246 4.235 4.480 0.002 0.000 0.190 516 M C 0.241 176.545 176.300 0.008 0.000 0.586 516 M CA 1.351 56.654 55.300 0.005 0.000 0.620 516 M CB -2.160 30.442 32.600 0.004 0.000 2.269 516 M HN 0.515 nan 8.290 nan 0.000 0.563 517 D N -0.506 119.901 120.400 0.011 0.000 2.900 517 D HA 0.241 4.882 4.640 0.002 0.000 0.175 517 D C 0.012 176.326 176.300 0.022 0.000 1.476 517 D CA 1.551 55.560 54.000 0.016 0.000 1.488 517 D CB 0.686 41.498 40.800 0.018 0.000 1.426 517 D HN 0.576 nan 8.370 nan 0.000 0.295 518 C N 1.046 120.363 119.300 0.028 0.000 3.086 518 C HA 0.805 5.266 4.460 0.002 0.000 0.311 518 C C 0.125 175.141 174.990 0.043 0.000 1.260 518 C CA -1.244 57.799 59.018 0.042 0.000 1.426 518 C CB 0.378 28.153 27.740 0.058 0.000 1.826 518 C HN 0.356 nan 8.230 nan 0.000 0.474 519 L N 1.859 123.116 121.223 0.057 0.000 2.490 519 L HA 0.776 5.117 4.340 0.002 0.000 0.245 519 L C 0.718 177.634 176.870 0.077 0.000 1.185 519 L CA 0.003 54.868 54.840 0.042 0.000 0.813 519 L CB 0.913 42.997 42.059 0.042 0.000 1.233 519 L HN 1.090 nan 8.230 nan 0.000 0.489 520 A N -0.108 122.714 122.820 0.003 0.000 2.549 520 A HA 0.718 5.039 4.320 0.002 0.000 0.297 520 A C -1.932 175.580 177.584 -0.120 0.000 1.061 520 A CA -0.345 51.726 52.037 0.057 0.000 0.690 520 A CB 1.223 20.244 19.000 0.034 0.000 1.287 520 A HN 0.471 nan 8.150 nan 0.000 0.402 521 Y N -0.047 120.346 120.300 0.156 0.000 2.499 521 Y HA 0.720 5.270 4.550 0.001 0.000 0.347 521 Y C 0.226 176.210 175.900 0.140 0.000 0.987 521 Y CA -0.457 57.740 58.100 0.161 0.000 1.044 521 Y CB 2.304 40.899 38.460 0.225 0.000 1.245 521 Y HN 0.794 nan 8.280 nan 0.000 0.461 522 R N 2.540 123.184 120.500 0.240 0.000 2.445 522 R HA 0.600 4.941 4.340 0.002 0.000 0.308 522 R C -2.326 174.137 176.300 0.272 0.000 0.961 522 R CA -0.595 55.618 56.100 0.187 0.000 0.862 522 R CB 0.624 30.986 30.300 0.102 0.000 1.144 522 R HN 0.531 nan 8.270 nan 0.000 0.447 523 F N 4.133 124.116 119.950 0.055 0.000 2.745 523 F HA 0.425 4.953 4.527 0.001 0.000 0.343 523 F C -1.471 174.362 175.800 0.055 0.000 1.196 523 F CA -0.950 57.056 58.000 0.009 0.000 1.021 523 F CB 1.400 40.351 39.000 -0.080 0.000 1.297 523 F HN 0.555 nan 8.300 nan 0.000 0.486 524 D N 6.416 126.589 120.400 -0.379 0.000 2.181 524 D HA 0.553 5.194 4.640 0.002 0.000 0.248 524 D C -0.301 175.630 176.300 -0.615 0.000 1.020 524 D CA 0.067 53.864 54.000 -0.338 0.000 0.891 524 D CB 2.517 43.215 40.800 -0.171 0.000 1.187 524 D HN 0.425 nan 8.370 nan 0.000 0.443 525 I N 0.598 120.925 120.570 -0.405 0.000 2.569 525 I HA 0.321 4.492 4.170 0.002 0.000 0.296 525 I C -0.564 175.456 176.117 -0.161 0.000 1.028 525 I CA -1.046 60.042 61.300 -0.354 0.000 1.082 525 I CB 2.349 40.181 38.000 -0.280 0.000 1.264 525 I HN -0.097 nan 8.210 nan 0.000 0.429 526 V N 6.447 126.295 119.914 -0.109 0.000 2.350 526 V HA 0.422 4.543 4.120 0.002 0.000 0.285 526 V C 0.108 176.198 176.094 -0.007 0.000 1.014 526 V CA -0.504 61.764 62.300 -0.054 0.000 0.831 526 V CB 1.334 33.122 31.823 -0.058 0.000 1.000 526 V HN 0.476 nan 8.190 nan 0.000 0.433 527 L N 3.734 124.965 121.223 0.013 0.000 2.431 527 L HA 0.585 4.926 4.340 0.002 0.000 0.260 527 L C 0.835 177.742 176.870 0.061 0.000 1.098 527 L CA -0.947 53.922 54.840 0.048 0.000 0.800 527 L CB 0.718 42.811 42.059 0.056 0.000 1.210 527 L HN 0.515 nan 8.230 nan 0.000 0.465 528 R N 0.317 120.871 120.500 0.090 0.000 2.638 528 R HA 0.081 4.422 4.340 0.002 0.000 0.268 528 R C 0.293 176.711 176.300 0.197 0.000 1.006 528 R CA 0.043 56.218 56.100 0.126 0.000 1.088 528 R CB 0.062 30.462 30.300 0.166 0.000 0.950 528 R HN 0.815 nan 8.270 nan 0.000 0.419 529 G N 1.629 110.467 108.800 0.063 0.000 2.441 529 G HA2 -0.007 3.954 3.960 0.002 0.000 0.243 529 G HA3 -0.007 3.954 3.960 0.002 0.000 0.243 529 G C -0.649 174.422 174.900 0.286 0.000 1.281 529 G CA -0.325 44.806 45.100 0.053 0.000 0.854 529 G HN 0.548 nan 8.290 nan 0.000 0.560 530 Q N 0.711 120.692 119.800 0.301 0.000 2.307 530 Q HA 0.536 4.877 4.340 0.002 0.000 0.262 530 Q C 0.108 176.031 176.000 -0.129 0.000 0.961 530 Q CA -0.869 54.839 55.803 -0.160 0.000 0.882 530 Q CB 1.029 29.694 28.738 -0.122 0.000 1.264 530 Q HN 0.764 nan 8.270 nan 0.000 0.446 531 R N 0.216 120.548 120.500 -0.280 0.000 2.837 531 R HA 0.756 5.097 4.340 0.002 0.000 0.271 531 R C -1.029 175.100 176.300 -0.285 0.000 0.993 531 R CA -0.879 55.057 56.100 -0.274 0.000 0.931 531 R CB 0.767 30.940 30.300 -0.213 0.000 1.206 531 R HN 0.382 nan 8.270 nan 0.000 0.474 532 K N 0.505 120.765 120.400 -0.234 0.000 2.138 532 K HA 0.303 4.624 4.320 0.002 0.000 0.251 532 K C 0.258 176.710 176.600 -0.248 0.000 1.015 532 K CA 0.017 56.185 56.287 -0.198 0.000 0.917 532 K CB 0.084 32.498 32.500 -0.143 0.000 1.021 532 K HN 0.785 nan 8.250 nan 0.000 0.485 533 T N -0.445 113.985 114.554 -0.207 0.000 2.868 533 T HA 0.530 4.881 4.350 0.002 0.000 0.292 533 T C -0.019 174.563 174.700 -0.197 0.000 1.028 533 T CA 0.064 62.026 62.100 -0.231 0.000 1.059 533 T CB 0.211 69.003 68.868 -0.126 0.000 0.991 533 T HN 1.097 nan 8.240 nan 0.000 0.531 534 H N -1.666 117.369 119.070 -0.058 0.000 3.085 534 H HA 0.443 5.000 4.556 0.001 0.000 0.356 534 H C -0.502 174.832 175.328 0.011 0.000 1.178 534 H CA -2.443 53.520 56.048 -0.142 0.000 1.214 534 H CB -0.299 29.422 29.762 -0.069 0.000 1.881 534 H HN 0.555 nan 8.280 nan 0.000 0.538 535 F N -0.918 119.129 119.950 0.161 0.000 3.097 535 F HA -0.274 4.254 4.527 0.002 0.000 0.278 535 F C 0.615 176.462 175.800 0.078 0.000 0.917 535 F CA 1.326 59.379 58.000 0.088 0.000 0.962 535 F CB -1.569 37.466 39.000 0.058 0.000 0.964 535 F HN 0.727 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.289 120.200 0.148 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.458 56.400 0.097 0.000 0.976 536 E CB 0.000 29.726 29.700 0.043 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440