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 2pcd_1_P DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR 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 0.000 177.298 177.300 -0.003 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N 0.365 123.182 122.820 -0.006 0.000 2.425 302 A HA 0.611 4.932 4.320 0.002 0.000 0.242 302 A C 0.244 177.831 177.584 0.004 0.000 1.077 302 A CA 0.726 52.762 52.037 -0.002 0.000 0.781 302 A CB -0.160 18.837 19.000 -0.006 0.000 1.020 302 A HN 0.951 nan 8.150 nan 0.000 0.494 303 Q N 0.657 120.462 119.800 0.008 0.000 2.375 303 Q HA 0.503 4.844 4.340 0.002 0.000 0.271 303 Q C -0.758 175.252 176.000 0.017 0.000 1.074 303 Q CA -0.256 55.552 55.803 0.009 0.000 0.808 303 Q CB 1.204 29.943 28.738 0.002 0.000 1.327 303 Q HN 0.895 nan 8.270 nan 0.000 0.441 304 D N 1.038 121.448 120.400 0.016 0.000 2.489 304 D HA 0.102 4.743 4.640 0.002 0.000 0.237 304 D C 0.402 176.703 176.300 0.002 0.000 1.212 304 D CA 0.531 54.544 54.000 0.022 0.000 1.058 304 D CB 0.036 40.849 40.800 0.021 0.000 1.098 304 D HN 0.643 nan 8.370 nan 0.000 0.509 305 N N 0.252 118.949 118.700 -0.004 0.000 2.171 305 N HA 0.109 4.850 4.740 0.002 0.000 0.212 305 N C -0.519 174.944 175.510 -0.079 0.000 1.184 305 N CA -0.501 52.527 53.050 -0.038 0.000 0.888 305 N CB 0.872 39.338 38.487 -0.034 0.000 1.038 305 N HN -0.004 nan 8.380 nan 0.000 0.517 306 S N -0.142 115.508 115.700 -0.084 0.000 2.599 306 S HA 0.622 5.093 4.470 0.002 0.000 0.294 306 S C -0.952 173.511 174.600 -0.228 0.000 1.094 306 S CA -0.840 57.226 58.200 -0.224 0.000 0.931 306 S CB 1.802 64.808 63.200 -0.322 0.000 1.093 306 S HN 0.056 nan 8.310 nan 0.000 0.488 307 R N 0.764 121.038 120.500 -0.375 0.000 2.750 307 R HA 0.566 4.907 4.340 0.002 0.000 0.281 307 R C -1.708 174.303 176.300 -0.481 0.000 0.972 307 R CA -0.490 55.472 56.100 -0.230 0.000 0.912 307 R CB 0.986 31.201 30.300 -0.142 0.000 1.187 307 R HN 0.521 nan 8.270 nan 0.000 0.464 308 F N 0.322 120.287 119.950 0.025 0.000 2.495 308 F HA 0.330 4.857 4.527 0.001 0.000 0.327 308 F C 0.621 176.442 175.800 0.036 0.000 1.103 308 F CA -1.072 56.953 58.000 0.042 0.000 0.949 308 F CB 1.523 40.543 39.000 0.033 0.000 1.142 308 F HN 0.017 nan 8.300 nan 0.000 0.457 309 V N 4.875 124.887 119.914 0.163 0.000 2.720 309 V HA -0.097 4.024 4.120 0.002 0.000 0.307 309 V C 0.704 176.854 176.094 0.095 0.000 1.071 309 V CA -0.223 62.126 62.300 0.082 0.000 1.199 309 V CB -0.317 31.499 31.823 -0.012 0.000 0.900 309 V HN 0.358 nan 8.190 nan 0.000 0.494 310 I N 4.830 125.442 120.570 0.070 0.000 2.815 310 I HA 0.070 4.241 4.170 0.002 0.000 0.291 310 I C 1.068 177.223 176.117 0.063 0.000 1.209 310 I CA 0.421 61.761 61.300 0.067 0.000 1.431 310 I CB -0.320 37.712 38.000 0.054 0.000 1.351 310 I HN 0.645 nan 8.210 nan 0.000 0.585 311 R N 3.125 123.671 120.500 0.076 0.000 2.543 311 R HA 0.041 4.382 4.340 0.002 0.000 0.277 311 R C -0.170 176.207 176.300 0.129 0.000 1.074 311 R CA -0.352 55.816 56.100 0.113 0.000 1.076 311 R CB 0.398 30.746 30.300 0.081 0.000 0.993 311 R HN 0.473 nan 8.270 nan 0.000 0.459 312 D N 2.469 122.976 120.400 0.179 0.000 2.456 312 D HA 0.078 4.719 4.640 0.002 0.000 0.219 312 D C 0.390 176.869 176.300 0.298 0.000 1.126 312 D CA -0.189 53.912 54.000 0.167 0.000 0.890 312 D CB 0.593 41.437 40.800 0.073 0.000 1.025 312 D HN 0.345 nan 8.370 nan 0.000 0.511 313 R N 2.252 122.886 120.500 0.224 0.000 2.339 313 R HA 0.074 4.415 4.340 0.002 0.000 0.199 313 R C 0.936 177.353 176.300 0.194 0.000 1.018 313 R CA 0.275 56.505 56.100 0.217 0.000 1.036 313 R CB 0.266 30.643 30.300 0.128 0.000 0.899 313 R HN 0.326 nan 8.270 nan 0.000 0.473 314 N N -0.689 118.127 118.700 0.194 0.000 2.356 314 N HA -0.099 4.642 4.740 0.002 0.000 0.178 314 N C 0.884 176.516 175.510 0.204 0.000 1.075 314 N CA 0.431 53.577 53.050 0.161 0.000 0.889 314 N CB 0.186 38.751 38.487 0.130 0.000 0.999 314 N HN 0.390 nan 8.380 nan 0.000 0.464 315 W N 1.993 123.299 121.300 0.011 0.000 2.480 315 W HA 0.021 4.681 4.660 -0.000 0.000 0.299 315 W C 0.348 176.799 176.519 -0.112 0.000 1.187 315 W CA 0.707 58.010 57.345 -0.070 0.000 1.347 315 W CB -0.167 29.218 29.460 -0.125 0.000 1.121 315 W HN -0.016 nan 8.180 nan 0.000 0.533 316 H N 1.540 120.712 119.070 0.170 0.000 2.607 316 H HA 0.115 4.673 4.556 0.002 0.000 0.367 316 H C -1.738 173.597 175.328 0.012 0.000 1.181 316 H CA -0.866 55.216 56.048 0.057 0.000 1.402 316 H CB 0.075 29.904 29.762 0.111 0.000 1.474 316 H HN -0.133 nan 8.280 nan 0.000 0.596 317 P HA -0.002 nan 4.420 nan 0.000 0.269 317 P C 0.138 177.501 177.300 0.105 0.000 1.215 317 P CA -0.233 62.914 63.100 0.078 0.000 0.780 317 P CB 1.102 32.848 31.700 0.077 0.000 0.898 318 K N 1.002 121.450 120.400 0.080 0.000 2.117 318 K HA 0.343 4.664 4.320 0.002 0.000 0.240 318 K C 1.486 178.130 176.600 0.074 0.000 1.031 318 K CA -0.427 55.904 56.287 0.074 0.000 0.909 318 K CB 0.284 32.819 32.500 0.059 0.000 1.097 318 K HN 0.422 nan 8.250 nan 0.000 0.492 319 A N 0.760 123.615 122.820 0.058 0.000 1.872 319 A HA -0.060 4.261 4.320 0.002 0.000 0.214 319 A C 0.726 178.334 177.584 0.041 0.000 1.187 319 A CA 0.963 53.028 52.037 0.048 0.000 0.614 319 A CB -0.120 18.899 19.000 0.031 0.000 0.826 319 A HN 0.406 nan 8.150 nan 0.000 0.442 320 L N 1.645 122.889 121.223 0.035 0.000 2.262 320 L HA 0.506 4.847 4.340 0.002 0.000 0.288 320 L C -0.304 176.591 176.870 0.043 0.000 1.035 320 L CA 0.473 55.328 54.840 0.026 0.000 0.820 320 L CB 1.255 43.322 42.059 0.014 0.000 1.204 320 L HN 0.209 nan 8.230 nan 0.000 0.424 321 T N 2.393 116.983 114.554 0.059 0.000 3.133 321 T HA 0.410 4.761 4.350 0.002 0.000 0.368 321 T C -2.098 172.655 174.700 0.088 0.000 1.190 321 T CA -1.487 60.664 62.100 0.085 0.000 1.282 321 T CB 0.989 69.938 68.868 0.135 0.000 1.042 321 T HN 0.382 nan 8.240 nan 0.000 0.536 322 P HA -0.127 nan 4.420 nan 0.000 0.217 322 P C 1.089 178.422 177.300 0.055 0.000 1.148 322 P CA 1.093 64.213 63.100 0.035 0.000 0.834 322 P CB 0.126 31.836 31.700 0.017 0.000 0.783 323 D N -2.348 118.100 120.400 0.079 0.000 2.218 323 D HA -0.152 4.489 4.640 0.002 0.000 0.204 323 D C 0.544 176.944 176.300 0.166 0.000 0.976 323 D CA 0.909 54.959 54.000 0.083 0.000 0.853 323 D CB -0.560 40.278 40.800 0.064 0.000 0.939 323 D HN 0.235 nan 8.370 nan 0.000 0.481 324 Y N 2.577 122.912 120.300 0.057 0.000 2.691 324 Y HA 0.162 4.713 4.550 0.002 0.000 0.338 324 Y C 1.102 177.051 175.900 0.081 0.000 1.148 324 Y CA -1.116 57.060 58.100 0.126 0.000 1.430 324 Y CB -0.307 38.242 38.460 0.148 0.000 1.303 324 Y HN -0.248 nan 8.280 nan 0.000 0.499 325 K N 1.482 121.943 120.400 0.102 0.000 2.089 325 K HA -0.200 4.121 4.320 0.002 0.000 0.210 325 K C 1.516 178.024 176.600 -0.153 0.000 1.048 325 K CA 2.323 58.587 56.287 -0.038 0.000 0.926 325 K CB -0.089 32.394 32.500 -0.029 0.000 0.714 325 K HN 0.543 nan 8.250 nan 0.000 0.448 326 T N 0.717 115.101 114.554 -0.283 0.000 2.929 326 T HA -0.114 4.237 4.350 0.002 0.000 0.271 326 T C 1.992 176.474 174.700 -0.363 0.000 1.085 326 T CA 1.475 63.392 62.100 -0.305 0.000 1.125 326 T CB -0.227 68.493 68.868 -0.246 0.000 0.874 326 T HN 0.384 nan 8.240 nan 0.000 0.494 327 S N 0.990 116.381 115.700 -0.514 0.000 2.515 327 S HA 0.059 4.530 4.470 0.002 0.000 0.231 327 S C 1.939 176.456 174.600 -0.138 0.000 0.987 327 S CA 0.158 58.181 58.200 -0.296 0.000 0.936 327 S CB -0.751 62.315 63.200 -0.223 0.000 0.766 327 S HN 0.497 nan 8.310 nan 0.000 0.528 328 I N 1.795 122.295 120.570 -0.117 0.000 2.179 328 I HA -0.102 4.069 4.170 0.002 0.000 0.242 328 I C 2.800 178.886 176.117 -0.051 0.000 1.088 328 I CA 1.467 62.729 61.300 -0.063 0.000 1.357 328 I CB -0.364 37.606 38.000 -0.050 0.000 1.051 328 I HN 0.476 nan 8.210 nan 0.000 0.409 329 A N 0.078 122.862 122.820 -0.060 0.000 2.267 329 A HA 0.148 4.469 4.320 0.002 0.000 0.213 329 A C 1.620 179.179 177.584 -0.042 0.000 1.192 329 A CA 0.095 52.106 52.037 -0.044 0.000 0.851 329 A CB -0.100 18.876 19.000 -0.040 0.000 0.881 329 A HN 0.319 nan 8.150 nan 0.000 0.494 330 R N 0.580 121.047 120.500 -0.055 0.000 2.700 330 R HA 0.194 4.535 4.340 0.002 0.000 0.377 330 R C -0.615 175.666 176.300 -0.032 0.000 1.130 330 R CA 0.389 56.462 56.100 -0.044 0.000 1.055 330 R CB 0.436 30.705 30.300 -0.052 0.000 1.387 330 R HN 0.413 nan 8.270 nan 0.000 0.580 331 S N 0.347 116.031 115.700 -0.026 0.000 2.561 331 S HA 0.544 5.015 4.470 0.002 0.000 0.303 331 S C -2.466 172.131 174.600 -0.005 0.000 1.110 331 S CA -1.656 56.538 58.200 -0.011 0.000 1.034 331 S CB 2.056 65.250 63.200 -0.011 0.000 1.010 331 S HN -0.072 nan 8.310 nan 0.000 0.482 332 P HA 0.299 nan 4.420 nan 0.000 0.268 332 P C 0.281 177.583 177.300 0.004 0.000 1.205 332 P CA -0.519 62.583 63.100 0.002 0.000 0.771 332 P CB 0.617 32.321 31.700 0.005 0.000 0.858 333 R N 0.314 120.816 120.500 0.003 0.000 2.173 333 R HA 0.085 4.426 4.340 0.002 0.000 0.208 333 R C 0.824 177.128 176.300 0.007 0.000 1.035 333 R CA 0.613 56.715 56.100 0.004 0.000 1.004 333 R CB 0.040 30.341 30.300 0.002 0.000 0.917 333 R HN 0.592 nan 8.270 nan 0.000 0.462 334 Q N 0.391 120.195 119.800 0.007 0.000 2.260 334 Q HA 0.423 4.764 4.340 0.002 0.000 0.238 334 Q C -0.262 175.744 176.000 0.011 0.000 0.948 334 Q CA -0.327 55.481 55.803 0.008 0.000 0.895 334 Q CB 1.149 29.892 28.738 0.007 0.000 1.218 334 Q HN 0.054 nan 8.270 nan 0.000 0.470 335 A N 1.741 124.569 122.820 0.012 0.000 2.425 335 A HA 0.312 4.633 4.320 0.002 0.000 0.242 335 A C 0.131 177.724 177.584 0.015 0.000 1.077 335 A CA -0.407 51.639 52.037 0.015 0.000 0.781 335 A CB 0.074 19.084 19.000 0.016 0.000 1.020 335 A HN 0.665 nan 8.150 nan 0.000 0.494 336 L N 1.439 122.672 121.223 0.016 0.000 2.461 336 L HA 0.169 4.510 4.340 0.002 0.000 0.272 336 L C -0.182 176.697 176.870 0.016 0.000 1.197 336 L CA -0.378 54.471 54.840 0.015 0.000 0.836 336 L CB 0.541 42.610 42.059 0.017 0.000 1.105 336 L HN 0.400 nan 8.230 nan 0.000 0.477 337 V N 2.260 122.182 119.914 0.014 0.000 2.383 337 V HA 0.132 4.253 4.120 0.002 0.000 0.275 337 V C 0.359 176.463 176.094 0.017 0.000 1.036 337 V CA -0.314 61.995 62.300 0.015 0.000 0.889 337 V CB 1.299 33.130 31.823 0.013 0.000 0.985 337 V HN 0.789 nan 8.190 nan 0.000 0.459 338 S N 6.605 122.317 115.700 0.020 0.000 2.548 338 S HA 0.636 5.107 4.470 0.002 0.000 0.277 338 S C -0.116 174.497 174.600 0.023 0.000 1.315 338 S CA -0.306 57.908 58.200 0.023 0.000 1.050 338 S CB 0.456 63.671 63.200 0.026 0.000 0.918 338 S HN 0.687 nan 8.310 nan 0.000 0.497 339 I N 0.344 120.929 120.570 0.025 0.000 2.828 339 I HA 0.702 4.873 4.170 0.002 0.000 0.302 339 I C -2.586 173.550 176.117 0.031 0.000 1.101 339 I CA -2.604 58.711 61.300 0.025 0.000 1.031 339 I CB 1.524 39.537 38.000 0.021 0.000 1.231 339 I HN 0.343 nan 8.210 nan 0.000 0.427 340 P HA 0.280 nan 4.420 nan 0.000 0.274 340 P C -1.299 176.027 177.300 0.043 0.000 1.237 340 P CA -0.286 62.837 63.100 0.039 0.000 0.793 340 P CB 0.649 32.370 31.700 0.035 0.000 0.977 341 Q N 0.403 120.235 119.800 0.054 0.000 2.286 341 Q HA 0.436 4.777 4.340 0.002 0.000 0.257 341 Q C 0.340 176.373 176.000 0.055 0.000 0.941 341 Q CA -0.266 55.577 55.803 0.067 0.000 0.912 341 Q CB 0.920 29.721 28.738 0.105 0.000 1.192 341 Q HN 0.607 nan 8.270 nan 0.000 0.410 342 S N 1.270 117.000 115.700 0.051 0.000 2.745 342 S HA 0.406 4.877 4.470 0.002 0.000 0.306 342 S C 0.687 175.315 174.600 0.046 0.000 1.137 342 S CA -0.920 57.304 58.200 0.040 0.000 0.900 342 S CB 0.622 63.840 63.200 0.029 0.000 1.176 342 S HN 0.761 nan 8.310 nan 0.000 0.520 343 I N 1.165 121.757 120.570 0.036 0.000 2.423 343 I HA -0.164 4.007 4.170 0.002 0.000 0.254 343 I C 2.024 178.159 176.117 0.029 0.000 1.151 343 I CA 1.277 62.598 61.300 0.035 0.000 1.421 343 I CB -0.394 37.619 38.000 0.022 0.000 1.079 343 I HN 0.759 nan 8.210 nan 0.000 0.431 344 S N 0.612 116.326 115.700 0.022 0.000 2.382 344 S HA -0.195 4.276 4.470 0.002 0.000 0.228 344 S C 1.609 176.215 174.600 0.009 0.000 1.027 344 S CA 1.609 59.817 58.200 0.013 0.000 0.991 344 S CB -0.091 63.115 63.200 0.011 0.000 0.823 344 S HN 0.508 nan 8.310 nan 0.000 0.469 345 E N 0.081 120.293 120.200 0.020 0.000 2.276 345 E HA 0.037 4.388 4.350 0.002 0.000 0.193 345 E C 1.998 178.604 176.600 0.011 0.000 0.983 345 E CA 0.948 57.353 56.400 0.009 0.000 0.861 345 E CB -0.182 29.532 29.700 0.023 0.000 0.817 345 E HN 0.594 nan 8.360 nan 0.000 0.485 346 T N -1.719 112.883 114.554 0.080 0.000 3.122 346 T HA 0.108 4.459 4.350 0.002 0.000 0.250 346 T C 0.697 175.490 174.700 0.155 0.000 1.067 346 T CA 0.149 62.368 62.100 0.199 0.000 0.966 346 T CB -0.365 68.687 68.868 0.306 0.000 1.002 346 T HN 0.108 nan 8.240 nan 0.000 0.542 347 T N -2.017 112.567 114.554 0.050 0.000 2.930 347 T HA 0.820 5.171 4.350 0.002 0.000 0.290 347 T C -0.030 174.656 174.700 -0.022 0.000 1.052 347 T CA -0.516 61.600 62.100 0.027 0.000 1.017 347 T CB 1.948 70.826 68.868 0.016 0.000 1.137 347 T HN 0.508 nan 8.240 nan 0.000 0.511 348 G N 0.516 109.294 108.800 -0.037 0.000 2.559 348 G HA2 0.658 4.619 3.960 0.002 0.000 0.291 348 G HA3 0.658 4.619 3.960 0.002 0.000 0.291 348 G C -3.117 171.708 174.900 -0.126 0.000 1.424 348 G CA -1.140 43.920 45.100 -0.066 0.000 0.786 348 G HN 0.794 nan 8.290 nan 0.000 0.485 349 P HA 0.231 nan 4.420 nan 0.000 0.271 349 P C -1.066 175.891 177.300 -0.572 0.000 1.218 349 P CA -0.401 62.417 63.100 -0.470 0.000 0.780 349 P CB 1.152 32.424 31.700 -0.713 0.000 0.901 350 N N 1.797 120.171 118.700 -0.543 0.000 2.417 350 N HA 0.171 4.912 4.740 0.002 0.000 0.274 350 N C -0.676 174.568 175.510 -0.443 0.000 0.987 350 N CA -0.537 52.301 53.050 -0.353 0.000 0.912 350 N CB 0.391 38.775 38.487 -0.172 0.000 1.177 350 N HN 0.137 nan 8.380 nan 0.000 0.490 351 F N 1.440 121.403 119.950 0.020 0.000 2.660 351 F HA 0.237 4.765 4.527 0.001 0.000 0.302 351 F C 2.054 177.884 175.800 0.050 0.000 1.103 351 F CA -0.309 57.720 58.000 0.049 0.000 1.340 351 F CB 0.111 39.187 39.000 0.126 0.000 1.048 351 F HN 0.422 nan 8.300 nan 0.000 0.551 352 S N -0.699 115.017 115.700 0.027 0.000 2.407 352 S HA -0.252 4.219 4.470 0.002 0.000 0.235 352 S C 1.118 175.618 174.600 -0.167 0.000 1.036 352 S CA 1.619 59.751 58.200 -0.113 0.000 1.013 352 S CB -0.578 62.382 63.200 -0.400 0.000 0.820 352 S HN 0.602 nan 8.310 nan 0.000 0.476 353 H N -0.690 118.457 119.070 0.128 0.000 2.505 353 H HA 0.386 4.943 4.556 0.002 0.000 0.286 353 H C -0.197 175.130 175.328 -0.001 0.000 1.072 353 H CA -0.696 55.393 56.048 0.067 0.000 1.141 353 H CB 0.174 29.956 29.762 0.034 0.000 1.550 353 H HN 0.142 nan 8.280 nan 0.000 0.547 354 L N 1.451 122.673 121.223 -0.002 0.000 2.397 354 L HA 0.307 4.648 4.340 0.002 0.000 0.271 354 L C 0.850 177.446 176.870 -0.455 0.000 1.148 354 L CA -0.098 54.568 54.840 -0.290 0.000 0.825 354 L CB 0.759 42.538 42.059 -0.466 0.000 1.117 354 L HN 0.190 nan 8.230 nan 0.000 0.456 355 G N 4.666 113.273 108.800 -0.322 0.000 2.448 355 G HA2 0.341 4.302 3.960 0.002 0.000 0.309 355 G HA3 0.341 4.302 3.960 0.002 0.000 0.309 355 G C -0.685 174.075 174.900 -0.234 0.000 1.027 355 G CA -0.364 44.633 45.100 -0.172 0.000 1.104 355 G HN 0.421 nan 8.290 nan 0.000 0.428 356 F N 1.657 121.629 119.950 0.037 0.000 2.399 356 F HA 0.476 5.004 4.527 0.002 0.000 0.342 356 F C 1.331 177.141 175.800 0.016 0.000 1.106 356 F CA -0.267 57.751 58.000 0.030 0.000 1.196 356 F CB 1.304 40.322 39.000 0.030 0.000 1.163 356 F HN 0.500 nan 8.300 nan 0.000 0.547 357 G N 0.641 109.551 108.800 0.184 0.000 2.606 357 G HA2 0.378 4.339 3.960 0.002 0.000 0.252 357 G HA3 0.378 4.339 3.960 0.002 0.000 0.252 357 G C 0.736 175.669 174.900 0.055 0.000 1.206 357 G CA -0.173 44.973 45.100 0.077 0.000 0.861 357 G HN 0.907 nan 8.290 nan 0.000 0.561 358 A N -0.158 122.594 122.820 -0.113 0.000 2.067 358 A HA 0.005 4.326 4.320 0.002 0.000 0.219 358 A C 1.350 178.807 177.584 -0.211 0.000 1.158 358 A CA 1.151 53.053 52.037 -0.224 0.000 0.661 358 A CB -0.232 18.525 19.000 -0.405 0.000 0.801 358 A HN 0.625 nan 8.150 nan 0.000 0.452 359 H N -1.139 118.037 119.070 0.177 0.000 2.510 359 H HA 0.165 4.722 4.556 0.002 0.000 0.266 359 H C 0.080 175.509 175.328 0.169 0.000 1.146 359 H CA -0.393 55.735 56.048 0.134 0.000 0.993 359 H CB -0.029 29.771 29.762 0.063 0.000 1.727 359 H HN 0.342 nan 8.280 nan 0.000 0.590 360 D N 0.514 121.112 120.400 0.329 0.000 2.182 360 D HA -0.144 4.497 4.640 0.002 0.000 0.201 360 D C 1.721 178.248 176.300 0.379 0.000 0.986 360 D CA 1.368 55.556 54.000 0.314 0.000 0.847 360 D CB 0.001 40.993 40.800 0.319 0.000 0.942 360 D HN 0.776 nan 8.370 nan 0.000 0.467 361 H N -2.728 116.478 119.070 0.226 0.000 2.549 361 H HA 0.282 4.839 4.556 0.002 0.000 0.279 361 H C -0.382 175.146 175.328 0.334 0.000 1.018 361 H CA -0.461 55.779 56.048 0.320 0.000 1.175 361 H CB 0.363 30.134 29.762 0.016 0.000 1.485 361 H HN -0.209 nan 8.280 nan 0.000 0.543 362 D N 1.206 121.512 120.400 -0.157 0.000 2.462 362 D HA 0.087 4.728 4.640 0.002 0.000 0.249 362 D C 0.436 176.759 176.300 0.037 0.000 1.117 362 D CA -0.621 53.295 54.000 -0.139 0.000 0.900 362 D CB 1.013 41.642 40.800 -0.285 0.000 1.039 362 D HN 0.219 nan 8.370 nan 0.000 0.516 363 L N 3.056 124.341 121.223 0.102 0.000 2.456 363 L HA -0.028 4.313 4.340 0.002 0.000 0.224 363 L C 1.958 178.942 176.870 0.190 0.000 1.148 363 L CA 0.566 55.473 54.840 0.111 0.000 0.825 363 L CB -0.275 41.856 42.059 0.120 0.000 0.937 363 L HN 0.429 nan 8.230 nan 0.000 0.450 364 L N -1.396 119.915 121.223 0.147 0.000 2.179 364 L HA -0.034 4.307 4.340 0.002 0.000 0.208 364 L C 1.806 178.725 176.870 0.081 0.000 1.096 364 L CA 1.592 56.511 54.840 0.131 0.000 0.779 364 L CB -0.202 41.900 42.059 0.073 0.000 0.922 364 L HN 0.201 nan 8.230 nan 0.000 0.443 365 L N -0.964 120.270 121.223 0.019 0.000 2.817 365 L HA 0.172 4.513 4.340 0.002 0.000 0.248 365 L C 1.171 178.058 176.870 0.028 0.000 1.133 365 L CA 0.035 54.849 54.840 -0.043 0.000 0.935 365 L CB -0.160 41.728 42.059 -0.285 0.000 1.266 365 L HN 0.289 nan 8.230 nan 0.000 0.535 366 N N 0.068 118.829 118.700 0.101 0.000 2.398 366 N HA -0.044 4.697 4.740 0.002 0.000 0.188 366 N C 0.077 175.686 175.510 0.164 0.000 1.122 366 N CA 0.039 53.180 53.050 0.151 0.000 0.866 366 N CB 0.095 38.681 38.487 0.165 0.000 0.970 366 N HN 0.185 nan 8.380 nan 0.000 0.462 372 L N 1.318 122.570 121.223 0.049 0.000 2.322 372 L HA 0.681 5.022 4.340 0.002 0.000 0.279 372 L C -1.919 174.985 176.870 0.057 0.000 1.036 372 L CA -2.073 52.799 54.840 0.052 0.000 0.807 372 L CB 1.410 43.486 42.059 0.028 0.000 1.226 372 L HN 0.317 nan 8.230 nan 0.000 0.433 373 P HA 0.204 nan 4.420 nan 0.000 0.269 373 P C -0.636 176.641 177.300 -0.039 0.000 1.215 373 P CA -0.002 63.119 63.100 0.036 0.000 0.780 373 P CB 0.451 32.181 31.700 0.050 0.000 0.898 374 I N 1.251 121.776 120.570 -0.076 0.000 2.365 374 I HA 0.602 4.773 4.170 0.002 0.000 0.291 374 I C 1.000 177.028 176.117 -0.147 0.000 1.004 374 I CA 0.735 61.984 61.300 -0.085 0.000 1.311 374 I CB 0.655 38.617 38.000 -0.063 0.000 1.401 374 I HN 0.613 nan 8.210 nan 0.000 0.491 375 G N 4.657 113.383 108.800 -0.122 0.000 2.361 375 G HA2 -0.014 3.947 3.960 0.002 0.000 0.331 375 G HA3 -0.014 3.947 3.960 0.002 0.000 0.331 375 G C -1.361 173.469 174.900 -0.116 0.000 1.324 375 G CA -1.003 44.008 45.100 -0.149 0.000 0.984 375 G HN 0.526 nan 8.290 nan 0.000 0.586 376 E N 0.623 120.751 120.200 -0.121 0.000 2.265 376 E HA 0.314 4.665 4.350 0.002 0.000 0.272 376 E C 0.416 176.981 176.600 -0.057 0.000 1.067 376 E CA -0.023 56.329 56.400 -0.079 0.000 0.900 376 E CB 0.741 30.389 29.700 -0.086 0.000 1.017 376 E HN 0.370 nan 8.360 nan 0.000 0.431 377 R N 3.537 124.025 120.500 -0.021 0.000 2.347 377 R HA 0.356 4.697 4.340 0.002 0.000 0.304 377 R C 0.178 176.510 176.300 0.054 0.000 1.072 377 R CA 0.046 56.153 56.100 0.013 0.000 0.980 377 R CB 0.125 30.433 30.300 0.014 0.000 0.986 377 R HN 0.528 nan 8.270 nan 0.000 0.448 378 I N -0.916 119.710 120.570 0.095 0.000 3.095 378 I HA 0.550 4.721 4.170 0.002 0.000 0.310 378 I C -0.859 175.372 176.117 0.190 0.000 1.196 378 I CA -1.299 60.102 61.300 0.168 0.000 0.985 378 I CB 2.122 40.284 38.000 0.270 0.000 1.250 378 I HN 0.393 nan 8.210 nan 0.000 0.446 379 I N 3.408 124.103 120.570 0.210 0.000 2.441 379 I HA 0.489 4.660 4.170 0.002 0.000 0.295 379 I C -0.786 175.511 176.117 0.300 0.000 0.994 379 I CA -1.092 60.340 61.300 0.220 0.000 1.144 379 I CB 2.127 40.212 38.000 0.141 0.000 1.314 379 I HN 0.292 nan 8.210 nan 0.000 0.445 380 V N 5.737 125.876 119.914 0.376 0.000 2.378 380 V HA 0.784 4.905 4.120 0.002 0.000 0.288 380 V C 0.057 176.385 176.094 0.390 0.000 1.016 380 V CA -0.301 62.271 62.300 0.454 0.000 0.840 380 V CB 1.204 33.371 31.823 0.573 0.000 0.994 380 V HN 0.861 nan 8.190 nan 0.000 0.431 381 A N 3.558 126.483 122.820 0.175 0.000 2.532 381 A HA 1.091 5.412 4.320 0.002 0.000 0.290 381 A C 0.002 177.395 177.584 -0.317 0.000 1.143 381 A CA -0.103 51.820 52.037 -0.190 0.000 0.728 381 A CB 2.225 21.169 19.000 -0.094 0.000 1.317 381 A HN 1.549 nan 8.150 nan 0.000 0.414 382 G N -0.529 107.895 108.800 -0.627 0.000 2.323 382 G HA2 0.518 4.479 3.960 0.002 0.000 0.291 382 G HA3 0.518 4.479 3.960 0.002 0.000 0.291 382 G C -1.533 173.270 174.900 -0.162 0.000 1.278 382 G CA -0.609 44.348 45.100 -0.238 0.000 0.860 382 G HN 0.790 nan 8.290 nan 0.000 0.504 383 R N -1.191 119.300 120.500 -0.014 0.000 2.795 383 R HA 0.704 5.045 4.340 0.002 0.000 0.275 383 R C -1.324 174.980 176.300 0.007 0.000 0.981 383 R CA -0.656 55.377 56.100 -0.111 0.000 0.917 383 R CB 2.434 32.524 30.300 -0.351 0.000 1.202 383 R HN 0.441 nan 8.270 nan 0.000 0.469 384 V N 4.188 124.103 119.914 0.002 0.000 2.384 384 V HA 0.471 4.592 4.120 0.002 0.000 0.287 384 V C -0.115 175.956 176.094 -0.037 0.000 1.020 384 V CA -0.538 61.770 62.300 0.013 0.000 0.850 384 V CB 1.277 33.139 31.823 0.065 0.000 0.987 384 V HN 0.591 nan 8.190 nan 0.000 0.436 385 V N 1.311 121.205 119.914 -0.034 0.000 3.160 385 V HA 0.847 4.968 4.120 0.002 0.000 0.310 385 V C -0.823 175.276 176.094 0.008 0.000 1.181 385 V CA -0.852 61.434 62.300 -0.023 0.000 1.047 385 V CB 2.302 34.099 31.823 -0.044 0.000 1.068 385 V HN 0.787 nan 8.190 nan 0.000 0.441 386 D N 0.440 120.861 120.400 0.035 0.000 2.478 386 D HA 0.286 4.927 4.640 0.002 0.000 0.263 386 D C 0.721 177.018 176.300 -0.005 0.000 1.153 386 D CA -0.420 53.614 54.000 0.055 0.000 1.038 386 D CB 1.282 42.161 40.800 0.132 0.000 1.120 386 D HN 0.636 nan 8.370 nan 0.000 0.564 387 Q N -1.141 118.609 119.800 -0.084 0.000 2.364 387 Q HA -0.143 4.198 4.340 0.002 0.000 0.209 387 Q C 0.784 176.618 176.000 -0.277 0.000 0.977 387 Q CA 1.180 56.850 55.803 -0.221 0.000 0.885 387 Q CB -0.302 28.250 28.738 -0.311 0.000 0.941 387 Q HN 0.527 nan 8.270 nan 0.000 0.464 388 Y N -0.903 119.384 120.300 -0.022 0.000 2.490 388 Y HA 0.187 4.738 4.550 0.002 0.000 0.281 388 Y C 1.568 177.452 175.900 -0.026 0.000 1.174 388 Y CA 0.451 58.535 58.100 -0.026 0.000 1.295 388 Y CB 0.456 38.899 38.460 -0.027 0.000 1.062 388 Y HN 0.165 nan 8.280 nan 0.000 0.522 389 G N 0.620 109.465 108.800 0.075 0.000 2.136 389 G HA2 -0.317 3.644 3.960 0.002 0.000 0.242 389 G HA3 -0.317 3.644 3.960 0.002 0.000 0.242 389 G C 0.278 175.200 174.900 0.037 0.000 0.989 389 G CA 0.126 45.246 45.100 0.035 0.000 0.682 389 G HN 0.335 nan 8.290 nan 0.000 0.522 390 K N 1.014 121.452 120.400 0.064 0.000 2.205 390 K HA 0.511 4.832 4.320 0.002 0.000 0.279 390 K C -2.191 174.417 176.600 0.012 0.000 1.027 390 K CA -2.035 54.273 56.287 0.037 0.000 0.932 390 K CB 1.389 33.923 32.500 0.057 0.000 1.032 390 K HN 0.020 nan 8.250 nan 0.000 0.466 391 P HA -0.002 nan 4.420 nan 0.000 0.270 391 P C -0.972 176.323 177.300 -0.009 0.000 1.223 391 P CA -0.363 62.709 63.100 -0.047 0.000 0.785 391 P CB 0.610 32.263 31.700 -0.077 0.000 0.923 392 V N 3.752 123.661 119.914 -0.008 0.000 2.266 392 V HA 0.273 4.394 4.120 0.002 0.000 0.271 392 V C -1.992 174.118 176.094 0.027 0.000 1.032 392 V CA -1.713 60.605 62.300 0.029 0.000 0.806 392 V CB 0.959 32.813 31.823 0.051 0.000 1.052 392 V HN 0.571 nan 8.190 nan 0.000 0.449 393 P HA 0.281 nan 4.420 nan 0.000 0.281 393 P C -0.138 177.187 177.300 0.042 0.000 1.249 393 P CA -0.300 62.817 63.100 0.028 0.000 0.810 393 P CB 0.483 32.196 31.700 0.021 0.000 1.008 394 N N -2.211 116.514 118.700 0.043 0.000 2.714 394 N HA -0.156 4.585 4.740 0.002 0.000 0.252 394 N C -0.330 175.238 175.510 0.096 0.000 1.014 394 N CA 0.879 53.962 53.050 0.055 0.000 0.735 394 N CB -1.746 36.765 38.487 0.040 0.000 0.924 394 N HN 0.450 nan 8.380 nan 0.000 0.540 395 T N 0.185 114.802 114.554 0.105 0.000 2.925 395 T HA 0.556 4.907 4.350 0.002 0.000 0.285 395 T C -0.477 174.319 174.700 0.160 0.000 1.021 395 T CA -0.750 61.440 62.100 0.150 0.000 1.042 395 T CB 1.070 70.010 68.868 0.120 0.000 1.037 395 T HN 0.226 nan 8.240 nan 0.000 0.481 396 L N 5.470 126.826 121.223 0.220 0.000 2.281 396 L HA 0.569 4.910 4.340 0.002 0.000 0.285 396 L C -1.007 175.927 176.870 0.106 0.000 1.074 396 L CA 0.020 54.946 54.840 0.143 0.000 0.817 396 L CB 0.532 42.603 42.059 0.019 0.000 1.168 396 L HN 0.361 nan 8.230 nan 0.000 0.434 397 V N 5.460 125.437 119.914 0.105 0.000 2.378 397 V HA 0.483 4.604 4.120 0.002 0.000 0.288 397 V C -0.226 175.985 176.094 0.195 0.000 1.016 397 V CA -0.656 61.728 62.300 0.141 0.000 0.840 397 V CB 1.300 33.175 31.823 0.086 0.000 0.994 397 V HN 0.766 nan 8.190 nan 0.000 0.431 398 E N 5.003 125.265 120.200 0.105 0.000 2.227 398 E HA 0.845 5.196 4.350 0.002 0.000 0.268 398 E C -0.783 175.722 176.600 -0.160 0.000 0.907 398 E CA -0.873 55.559 56.400 0.053 0.000 0.786 398 E CB 2.489 32.251 29.700 0.104 0.000 1.191 398 E HN 0.732 nan 8.360 nan 0.000 0.411 399 M N 0.235 119.657 119.600 -0.296 0.000 2.520 399 M HA 0.721 5.202 4.480 0.002 0.000 0.283 399 M C -1.908 174.329 176.300 -0.104 0.000 1.237 399 M CA -0.722 54.228 55.300 -0.583 0.000 0.885 399 M CB 1.211 32.939 32.600 -1.453 0.000 1.727 399 M HN 0.577 nan 8.290 nan 0.000 0.468 400 W N 0.728 121.894 121.300 -0.224 0.000 3.083 400 W HA 0.885 5.547 4.660 0.002 0.000 0.333 400 W C -1.684 174.887 176.519 0.088 0.000 1.217 400 W CA -0.421 56.883 57.345 -0.067 0.000 1.170 400 W CB 0.960 30.399 29.460 -0.034 0.000 1.437 400 W HN 1.177 nan 8.180 nan 0.000 0.557 401 Q N 1.263 121.196 119.800 0.221 0.000 2.841 401 Q HA 0.753 5.094 4.340 0.002 0.000 0.309 401 Q C -1.392 174.557 176.000 -0.085 0.000 0.868 401 Q CA -1.226 54.638 55.803 0.102 0.000 0.760 401 Q CB 1.271 29.996 28.738 -0.022 0.000 1.454 401 Q HN 0.928 nan 8.270 nan 0.000 0.449 402 A N 0.978 123.477 122.820 -0.534 0.000 2.246 402 A HA 0.604 4.925 4.320 0.002 0.000 0.291 402 A C -0.179 177.310 177.584 -0.159 0.000 1.103 402 A CA -0.045 51.592 52.037 -0.665 0.000 0.844 402 A CB 0.069 18.563 19.000 -0.842 0.000 1.136 402 A HN 0.804 nan 8.150 nan 0.000 0.500 403 N N -0.525 118.093 118.700 -0.136 0.000 2.328 403 N HA 0.340 5.081 4.740 0.002 0.000 0.277 403 N C 0.926 176.264 175.510 -0.287 0.000 1.286 403 N CA 0.293 53.180 53.050 -0.273 0.000 0.949 403 N CB -0.002 38.403 38.487 -0.136 0.000 1.136 403 N HN 0.625 nan 8.380 nan 0.000 0.550 404 A N -1.426 121.200 122.820 -0.322 0.000 2.076 404 A HA 0.042 4.363 4.320 0.002 0.000 0.220 404 A C 1.805 179.324 177.584 -0.109 0.000 1.160 404 A CA 1.666 53.568 52.037 -0.224 0.000 0.653 404 A CB -1.410 17.460 19.000 -0.217 0.000 0.801 404 A HN 0.825 nan 8.150 nan 0.000 0.455 405 G N -2.557 106.210 108.800 -0.055 0.000 3.088 405 G HA2 0.385 4.346 3.960 0.002 0.000 0.217 405 G HA3 0.385 4.346 3.960 0.002 0.000 0.217 405 G C 1.051 176.063 174.900 0.188 0.000 1.159 405 G CA 0.502 45.633 45.100 0.052 0.000 0.760 405 G HN 1.598 nan 8.290 nan 0.000 0.550 406 G N -0.601 108.270 108.800 0.117 0.000 2.159 406 G HA2 -0.224 3.737 3.960 0.002 0.000 0.227 406 G HA3 -0.224 3.737 3.960 0.002 0.000 0.227 406 G C 0.305 175.257 174.900 0.087 0.000 0.986 406 G CA 0.115 45.340 45.100 0.209 0.000 0.651 406 G HN 0.640 nan 8.290 nan 0.000 0.523 407 R N 0.129 120.654 120.500 0.042 0.000 2.312 407 R HA 0.687 5.028 4.340 0.002 0.000 0.311 407 R C -0.473 175.775 176.300 -0.086 0.000 1.004 407 R CA -0.628 55.493 56.100 0.036 0.000 0.902 407 R CB 0.189 30.535 30.300 0.077 0.000 1.073 407 R HN 0.181 nan 8.270 nan 0.000 0.457 408 Y N 2.012 122.301 120.300 -0.019 0.000 2.376 408 Y HA 0.376 4.927 4.550 0.001 0.000 0.325 408 Y C 0.725 176.641 175.900 0.026 0.000 1.199 408 Y CA -0.541 57.559 58.100 0.001 0.000 1.206 408 Y CB 1.376 39.816 38.460 -0.034 0.000 1.229 408 Y HN 0.395 nan 8.280 nan 0.000 0.480 409 R N 3.268 123.877 120.500 0.180 0.000 3.235 409 R HA 0.150 4.491 4.340 0.002 0.000 0.232 409 R C -1.385 174.988 176.300 0.123 0.000 1.475 409 R CA 0.030 56.177 56.100 0.078 0.000 1.405 409 R CB -0.487 29.775 30.300 -0.062 0.000 1.266 409 R HN 0.664 nan 8.270 nan 0.000 0.650 410 H N 1.334 120.429 119.070 0.041 0.000 3.029 410 H HA 0.138 4.695 4.556 0.002 0.000 0.358 410 H C -0.046 175.286 175.328 0.007 0.000 1.129 410 H CA -0.628 55.422 56.048 0.003 0.000 1.230 410 H CB 1.643 31.383 29.762 -0.037 0.000 1.827 410 H HN 0.140 nan 8.280 nan 0.000 0.530 411 K N 2.245 122.686 120.400 0.069 0.000 2.077 411 K HA -0.161 4.160 4.320 0.002 0.000 0.213 411 K C 1.344 178.089 176.600 0.242 0.000 1.051 411 K CA 2.128 58.486 56.287 0.117 0.000 0.929 411 K CB -0.163 32.338 32.500 0.001 0.000 0.715 411 K HN 0.617 nan 8.250 nan 0.000 0.451 412 N N 0.414 119.390 118.700 0.460 0.000 2.550 412 N HA -0.098 4.643 4.740 0.002 0.000 0.186 412 N C -0.280 175.262 175.510 0.054 0.000 1.110 412 N CA 0.004 53.135 53.050 0.135 0.000 0.912 412 N CB 0.063 38.544 38.487 -0.010 0.000 0.968 412 N HN 0.149 nan 8.380 nan 0.000 0.448 413 D N 0.736 121.191 120.400 0.091 0.000 2.380 413 D HA 0.127 4.768 4.640 0.002 0.000 0.230 413 D C 0.222 176.584 176.300 0.103 0.000 1.154 413 D CA -0.278 53.767 54.000 0.075 0.000 0.859 413 D CB 0.630 41.490 40.800 0.100 0.000 1.045 413 D HN -0.171 nan 8.370 nan 0.000 0.495 414 R N 2.701 123.262 120.500 0.102 0.000 2.468 414 R HA 0.111 4.452 4.340 0.002 0.000 0.280 414 R C -0.345 176.044 176.300 0.148 0.000 0.963 414 R CA -0.715 55.446 56.100 0.102 0.000 1.083 414 R CB -1.152 29.194 30.300 0.078 0.000 1.200 414 R HN 0.439 nan 8.270 nan 0.000 0.541 415 Y N 1.830 122.148 120.300 0.031 0.000 2.652 415 Y HA -0.117 4.435 4.550 0.002 0.000 0.344 415 Y C 1.625 177.551 175.900 0.043 0.000 1.254 415 Y CA -0.239 57.885 58.100 0.040 0.000 1.480 415 Y CB 0.743 39.233 38.460 0.049 0.000 1.345 415 Y HN 0.116 nan 8.280 nan 0.000 0.617 416 L N 2.513 123.487 121.223 -0.416 0.000 2.376 416 L HA 0.277 4.618 4.340 0.002 0.000 0.219 416 L C 0.869 177.471 176.870 -0.447 0.000 1.133 416 L CA 0.668 55.287 54.840 -0.368 0.000 0.816 416 L CB -0.956 40.975 42.059 -0.212 0.000 0.933 416 L HN 0.624 nan 8.230 nan 0.000 0.449 417 A N 2.378 124.743 122.820 -0.758 0.000 2.477 417 A HA 0.453 4.774 4.320 0.002 0.000 0.246 417 A C -2.126 175.373 177.584 -0.142 0.000 1.078 417 A CA -1.067 50.766 52.037 -0.340 0.000 0.770 417 A CB -0.557 18.328 19.000 -0.192 0.000 1.011 417 A HN 0.243 nan 8.150 nan 0.000 0.494 418 P HA 0.263 nan 4.420 nan 0.000 0.274 418 P C -0.276 177.016 177.300 -0.013 0.000 1.237 418 P CA -0.240 62.837 63.100 -0.038 0.000 0.793 418 P CB 0.600 32.282 31.700 -0.030 0.000 0.977 419 L N 1.280 122.506 121.223 0.006 0.000 2.472 419 L HA 0.189 4.530 4.340 0.002 0.000 0.260 419 L C 1.030 177.910 176.870 0.017 0.000 1.209 419 L CA 0.199 55.049 54.840 0.016 0.000 0.817 419 L CB 0.087 42.162 42.059 0.026 0.000 1.106 419 L HN 0.386 nan 8.230 nan 0.000 0.479 420 D N 2.171 122.585 120.400 0.022 0.000 2.344 420 D HA 0.208 4.849 4.640 0.002 0.000 0.239 420 D C -1.752 174.598 176.300 0.084 0.000 1.064 420 D CA -2.058 51.967 54.000 0.040 0.000 0.829 420 D CB 1.897 42.710 40.800 0.021 0.000 1.129 420 D HN 0.177 nan 8.370 nan 0.000 0.506 421 P HA -0.070 nan 4.420 nan 0.000 0.225 421 P C -0.050 177.454 177.300 0.340 0.000 1.148 421 P CA 0.782 64.008 63.100 0.210 0.000 0.779 421 P CB 0.332 32.115 31.700 0.138 0.000 0.780 422 N N -1.864 117.003 118.700 0.279 0.000 2.234 422 N HA 0.185 4.926 4.740 0.002 0.000 0.227 422 N C -0.719 175.027 175.510 0.392 0.000 1.151 422 N CA -0.287 52.980 53.050 0.361 0.000 0.865 422 N CB 0.110 38.722 38.487 0.209 0.000 1.066 422 N HN 0.048 nan 8.380 nan 0.000 0.515 423 F N -0.686 119.218 119.950 -0.078 0.000 2.561 423 F HA 0.580 5.108 4.527 0.002 0.000 0.313 423 F C 0.832 176.108 175.800 -0.874 0.000 1.126 423 F CA -0.899 56.925 58.000 -0.293 0.000 0.918 423 F CB 1.605 40.504 39.000 -0.168 0.000 1.199 423 F HN -0.087 nan 8.300 nan 0.000 0.444 424 G N 1.576 109.609 108.800 -1.279 0.000 2.727 424 G HA2 0.367 4.328 3.960 0.002 0.000 0.203 424 G HA3 0.367 4.328 3.960 0.002 0.000 0.203 424 G C 0.944 175.369 174.900 -0.792 0.000 1.117 424 G CA 0.236 44.703 45.100 -1.054 0.000 0.817 424 G HN 1.729 nan 8.290 nan 0.000 0.553 425 G N -0.943 107.129 108.800 -1.214 0.000 2.142 425 G HA2 -0.095 3.866 3.960 0.002 0.000 0.225 425 G HA3 -0.095 3.866 3.960 0.002 0.000 0.225 425 G C -0.188 174.571 174.900 -0.235 0.000 1.015 425 G CA 0.129 44.778 45.100 -0.752 0.000 0.716 425 G HN 0.943 nan 8.290 nan 0.000 0.508 426 V N -0.474 119.321 119.914 -0.198 0.000 2.680 426 V HA 0.967 5.088 4.120 0.002 0.000 0.309 426 V C 0.654 176.726 176.094 -0.037 0.000 1.052 426 V CA 0.108 62.380 62.300 -0.046 0.000 0.908 426 V CB 1.949 33.763 31.823 -0.015 0.000 1.001 426 V HN 1.152 nan 8.190 nan 0.000 0.431 427 G N 3.388 112.165 108.800 -0.039 0.000 2.695 427 G HA2 0.868 4.829 3.960 0.002 0.000 0.290 427 G HA3 0.868 4.829 3.960 0.002 0.000 0.290 427 G C -1.450 173.555 174.900 0.174 0.000 1.410 427 G CA -0.967 44.180 45.100 0.077 0.000 0.844 427 G HN 0.900 nan 8.290 nan 0.000 0.478 428 R N -1.810 118.965 120.500 0.458 0.000 2.594 428 R HA 0.718 5.059 4.340 0.002 0.000 0.265 428 R C -1.607 174.888 176.300 0.324 0.000 1.070 428 R CA -0.832 55.514 56.100 0.410 0.000 0.909 428 R CB 1.257 31.728 30.300 0.284 0.000 1.243 428 R HN 0.964 nan 8.270 nan 0.000 0.455 429 C N 2.923 122.290 119.300 0.111 0.000 2.985 429 C HA 0.646 5.107 4.460 0.002 0.000 0.332 429 C C -1.456 173.374 174.990 -0.266 0.000 1.164 429 C CA -0.758 58.104 59.018 -0.260 0.000 1.347 429 C CB 1.709 29.165 27.740 -0.474 0.000 1.764 429 C HN 0.917 nan 8.230 nan 0.000 0.489 430 L N 5.047 125.989 121.223 -0.467 0.000 2.275 430 L HA 0.603 4.944 4.340 0.002 0.000 0.288 430 L C 1.037 177.834 176.870 -0.121 0.000 1.046 430 L CA 0.638 55.321 54.840 -0.261 0.000 0.805 430 L CB 1.756 43.577 42.059 -0.397 0.000 1.193 430 L HN 0.956 nan 8.230 nan 0.000 0.426 431 T N 0.455 115.007 114.554 -0.004 0.000 2.903 431 T HA 0.233 4.584 4.350 0.002 0.000 0.314 431 T C 0.096 174.809 174.700 0.022 0.000 1.078 431 T CA -0.512 61.618 62.100 0.050 0.000 1.114 431 T CB 0.359 69.279 68.868 0.088 0.000 0.987 431 T HN 0.689 nan 8.240 nan 0.000 0.548 432 D N 1.103 121.530 120.400 0.045 0.000 2.478 432 D HA 0.215 4.856 4.640 0.002 0.000 0.274 432 D C 1.294 177.622 176.300 0.047 0.000 1.234 432 D CA -0.795 53.231 54.000 0.043 0.000 1.069 432 D CB -0.116 40.724 40.800 0.067 0.000 1.113 432 D HN 0.414 nan 8.370 nan 0.000 0.571 433 S N -1.190 114.540 115.700 0.049 0.000 2.440 433 S HA -0.135 4.336 4.470 0.002 0.000 0.238 433 S C 0.880 175.501 174.600 0.035 0.000 1.010 433 S CA 1.024 59.248 58.200 0.040 0.000 0.972 433 S CB -0.248 62.977 63.200 0.041 0.000 0.774 433 S HN 0.507 nan 8.310 nan 0.000 0.501 434 D N -0.149 120.284 120.400 0.055 0.000 2.369 434 D HA 0.242 4.883 4.640 0.002 0.000 0.211 434 D C 1.228 177.406 176.300 -0.204 0.000 1.077 434 D CA 0.463 54.462 54.000 -0.001 0.000 0.842 434 D CB 0.586 41.505 40.800 0.198 0.000 0.947 434 D HN 0.471 nan 8.370 nan 0.000 0.509 435 G N 1.147 109.873 108.800 -0.124 0.000 2.136 435 G HA2 -0.290 3.671 3.960 0.002 0.000 0.242 435 G HA3 -0.290 3.671 3.960 0.002 0.000 0.242 435 G C -0.113 174.676 174.900 -0.184 0.000 0.989 435 G CA -0.150 44.863 45.100 -0.145 0.000 0.682 435 G HN 0.258 nan 8.290 nan 0.000 0.522 436 Y N 0.162 120.484 120.300 0.036 0.000 2.304 436 Y HA 0.589 5.139 4.550 0.001 0.000 0.328 436 Y C 0.694 176.613 175.900 0.031 0.000 1.123 436 Y CA -0.421 57.675 58.100 -0.007 0.000 1.218 436 Y CB 0.638 39.063 38.460 -0.059 0.000 1.207 436 Y HN 0.444 nan 8.280 nan 0.000 0.495 437 Y N -0.738 119.649 120.300 0.145 0.000 2.638 437 Y HA 0.843 5.394 4.550 0.001 0.000 0.339 437 Y C -0.832 175.060 175.900 -0.013 0.000 1.084 437 Y CA -1.518 56.576 58.100 -0.010 0.000 1.068 437 Y CB 1.858 40.317 38.460 -0.002 0.000 1.294 437 Y HN 0.480 nan 8.280 nan 0.000 0.480 438 S N 1.155 116.818 115.700 -0.063 0.000 2.556 438 S HA 0.740 5.211 4.470 0.002 0.000 0.280 438 S C -2.188 172.323 174.600 -0.149 0.000 1.141 438 S CA -0.698 57.469 58.200 -0.054 0.000 0.883 438 S CB 0.614 63.791 63.200 -0.038 0.000 1.103 438 S HN 0.657 nan 8.310 nan 0.000 0.453 439 F N 1.445 121.612 119.950 0.361 0.000 2.593 439 F HA 0.719 5.247 4.527 0.001 0.000 0.320 439 F C 0.423 176.340 175.800 0.195 0.000 1.060 439 F CA -0.760 57.411 58.000 0.285 0.000 0.940 439 F CB 2.078 41.235 39.000 0.261 0.000 1.268 439 F HN 0.689 nan 8.300 nan 0.000 0.475 440 R N 1.264 121.954 120.500 0.317 0.000 2.476 440 R HA 0.671 5.012 4.340 0.002 0.000 0.305 440 R C -1.041 175.382 176.300 0.204 0.000 0.965 440 R CA 0.005 56.224 56.100 0.197 0.000 0.867 440 R CB 1.948 32.302 30.300 0.091 0.000 1.176 440 R HN 0.910 nan 8.270 nan 0.000 0.447 441 T N 2.915 117.589 114.554 0.199 0.000 2.612 441 T HA 0.534 4.885 4.350 0.002 0.000 0.296 441 T C -1.341 173.424 174.700 0.108 0.000 1.148 441 T CA -0.572 61.655 62.100 0.213 0.000 1.077 441 T CB 0.777 69.787 68.868 0.236 0.000 1.591 441 T HN 0.539 nan 8.240 nan 0.000 0.479 442 I N -0.259 120.316 120.570 0.008 0.000 2.740 442 I HA 0.720 4.891 4.170 0.002 0.000 0.303 442 I C -0.393 175.618 176.117 -0.177 0.000 1.044 442 I CA -1.170 60.045 61.300 -0.142 0.000 1.064 442 I CB 1.621 39.422 38.000 -0.330 0.000 1.249 442 I HN 0.530 nan 8.210 nan 0.000 0.433 443 K N 4.898 125.163 120.400 -0.225 0.000 2.379 443 K HA 0.364 4.685 4.320 0.002 0.000 0.284 443 K C -2.310 174.079 176.600 -0.352 0.000 1.044 443 K CA -1.369 54.690 56.287 -0.381 0.000 0.974 443 K CB 0.513 32.715 32.500 -0.497 0.000 0.962 443 K HN 0.474 nan 8.250 nan 0.000 0.474 444 P HA 0.144 nan 4.420 nan 0.000 0.276 444 P C -0.393 176.780 177.300 -0.212 0.000 1.244 444 P CA -0.471 62.483 63.100 -0.244 0.000 0.801 444 P CB 1.100 32.680 31.700 -0.199 0.000 1.006 445 G N 0.997 109.727 108.800 -0.117 0.000 2.462 445 G HA2 0.566 4.527 3.960 0.002 0.000 0.319 445 G HA3 0.566 4.527 3.960 0.002 0.000 0.319 445 G C -2.607 172.323 174.900 0.049 0.000 1.171 445 G CA -1.620 43.461 45.100 -0.032 0.000 0.920 445 G HN 0.341 nan 8.290 nan 0.000 0.499 446 P HA 0.300 nan 4.420 nan 0.000 0.274 446 P C -1.434 175.991 177.300 0.209 0.000 1.256 446 P CA -0.054 63.087 63.100 0.069 0.000 0.795 446 P CB 0.592 32.374 31.700 0.136 0.000 1.038 447 Y N -3.452 116.965 120.300 0.195 0.000 2.552 447 Y HA 0.641 5.192 4.550 0.002 0.000 0.337 447 Y C -3.067 172.700 175.900 -0.221 0.000 1.094 447 Y CA -3.361 54.689 58.100 -0.084 0.000 1.028 447 Y CB 0.369 38.714 38.460 -0.192 0.000 1.321 447 Y HN 0.167 nan 8.280 nan 0.000 0.456 448 P HA 0.218 nan 4.420 nan 0.000 0.276 448 P C -1.072 176.186 177.300 -0.070 0.000 1.244 448 P CA 0.175 62.745 63.100 -0.884 0.000 0.801 448 P CB 1.157 32.023 31.700 -1.390 0.000 1.006 449 W N 0.041 121.138 121.300 -0.338 0.000 3.363 449 W HA 0.374 5.035 4.660 0.001 0.000 0.306 449 W C -1.127 175.323 176.519 -0.114 0.000 1.253 449 W CA -1.065 56.210 57.345 -0.116 0.000 1.195 449 W CB 0.429 29.906 29.460 0.028 0.000 1.366 449 W HN 0.221 nan 8.180 nan 0.000 0.551 450 R N 2.927 123.391 120.500 -0.060 0.000 2.878 450 R HA 0.086 4.427 4.340 0.002 0.000 0.239 450 R C -0.071 176.044 176.300 -0.309 0.000 1.515 450 R CA 0.242 56.231 56.100 -0.185 0.000 1.210 450 R CB -0.047 30.211 30.300 -0.070 0.000 1.209 450 R HN 0.499 nan 8.270 nan 0.000 0.610 451 N N 0.886 119.206 118.700 -0.634 0.000 2.599 451 N HA 0.162 4.903 4.740 0.002 0.000 0.147 451 N C 0.539 175.808 175.510 -0.402 0.000 1.447 451 N CA 0.259 52.909 53.050 -0.666 0.000 1.107 451 N CB 0.174 37.841 38.487 -1.366 0.000 1.169 451 N HN 0.353 nan 8.380 nan 0.000 0.388 452 G N -0.401 108.154 108.800 -0.409 0.000 2.580 452 G HA2 0.299 4.260 3.960 0.002 0.000 0.278 452 G HA3 0.299 4.260 3.960 0.002 0.000 0.278 452 G C -1.839 172.928 174.900 -0.222 0.000 1.212 452 G CA -0.722 44.241 45.100 -0.228 0.000 0.939 452 G HN 0.355 nan 8.290 nan 0.000 0.513 453 P HA -0.000 nan 4.420 nan 0.000 0.226 453 P C 0.539 177.794 177.300 -0.075 0.000 1.153 453 P CA 0.950 63.993 63.100 -0.095 0.000 0.777 453 P CB 0.390 32.062 31.700 -0.047 0.000 0.794 454 N N -0.224 118.442 118.700 -0.058 0.000 2.646 454 N HA 0.080 4.821 4.740 0.002 0.000 0.303 454 N C -1.337 174.211 175.510 0.064 0.000 1.921 454 N CA -0.167 52.916 53.050 0.054 0.000 0.872 454 N CB -0.232 38.346 38.487 0.152 0.000 1.327 454 N HN -0.250 nan 8.380 nan 0.000 0.492 455 D N 0.138 120.419 120.400 -0.199 0.000 2.210 455 D HA 0.337 4.978 4.640 0.002 0.000 0.249 455 D C -0.658 175.519 176.300 -0.205 0.000 1.078 455 D CA 0.251 54.134 54.000 -0.194 0.000 0.875 455 D CB 0.653 41.093 40.800 -0.600 0.000 1.175 455 D HN 0.200 nan 8.370 nan 0.000 0.440 456 W N 2.217 123.628 121.300 0.186 0.000 2.715 456 W HA 0.319 4.980 4.660 0.002 0.000 0.331 456 W C 0.145 176.737 176.519 0.123 0.000 1.031 456 W CA -0.903 56.550 57.345 0.181 0.000 1.237 456 W CB 1.097 30.585 29.460 0.046 0.000 1.378 456 W HN -0.098 nan 8.180 nan 0.000 0.454 457 R N 2.829 123.361 120.500 0.053 0.000 2.490 457 R HA 0.338 4.679 4.340 0.002 0.000 0.280 457 R C -2.248 174.006 176.300 -0.077 0.000 1.077 457 R CA -2.425 53.532 56.100 -0.238 0.000 1.065 457 R CB -0.186 29.673 30.300 -0.735 0.000 1.003 457 R HN 0.108 nan 8.270 nan 0.000 0.470 458 P HA 0.070 nan 4.420 nan 0.000 0.272 458 P C -0.694 176.714 177.300 0.179 0.000 1.230 458 P CA -0.267 62.867 63.100 0.058 0.000 0.788 458 P CB 0.518 32.219 31.700 0.001 0.000 0.949 459 A N 2.732 125.640 122.820 0.147 0.000 2.565 459 A HA 0.288 4.609 4.320 0.002 0.000 0.237 459 A C 0.366 178.143 177.584 0.321 0.000 1.053 459 A CA 0.689 52.798 52.037 0.120 0.000 0.755 459 A CB -0.765 18.228 19.000 -0.011 0.000 0.980 459 A HN 0.806 nan 8.150 nan 0.000 0.506 460 H N -0.450 118.685 119.070 0.107 0.000 3.014 460 H HA 0.631 5.188 4.556 0.002 0.000 0.337 460 H C -1.898 173.320 175.328 -0.184 0.000 1.320 460 H CA -1.101 54.869 56.048 -0.131 0.000 1.128 460 H CB 0.918 30.470 29.762 -0.351 0.000 1.862 460 H HN 0.469 nan 8.280 nan 0.000 0.536 461 I N 2.271 122.666 120.570 -0.291 0.000 2.465 461 I HA 0.202 4.373 4.170 0.002 0.000 0.291 461 I C -0.077 175.804 176.117 -0.394 0.000 1.014 461 I CA -0.739 60.395 61.300 -0.278 0.000 1.093 461 I CB 1.889 39.824 38.000 -0.109 0.000 1.267 461 I HN 0.454 nan 8.210 nan 0.000 0.431 462 H N 5.686 124.435 119.070 -0.534 0.000 2.610 462 H HA 0.383 4.940 4.556 0.002 0.000 0.336 462 H C -1.181 173.663 175.328 -0.808 0.000 1.087 462 H CA 0.222 55.740 56.048 -0.884 0.000 1.405 462 H CB 1.336 29.901 29.762 -1.995 0.000 1.460 462 H HN 0.289 nan 8.280 nan 0.000 0.538 463 F N -0.083 119.571 119.950 -0.493 0.000 2.576 463 F HA 0.453 4.982 4.527 0.003 0.000 0.313 463 F C 0.490 176.286 175.800 -0.007 0.000 1.078 463 F CA -0.656 57.212 58.000 -0.219 0.000 0.921 463 F CB 2.470 41.408 39.000 -0.103 0.000 1.232 463 F HN 0.562 nan 8.300 nan 0.000 0.459 464 G N 2.800 111.760 108.800 0.267 0.000 2.643 464 G HA2 0.704 4.665 3.960 0.002 0.000 0.305 464 G HA3 0.704 4.665 3.960 0.002 0.000 0.305 464 G C -1.821 173.203 174.900 0.208 0.000 1.387 464 G CA -0.524 44.735 45.100 0.264 0.000 0.982 464 G HN 0.421 nan 8.290 nan 0.000 0.501 465 I N 1.644 122.320 120.570 0.178 0.000 2.466 465 I HA 0.268 4.439 4.170 0.002 0.000 0.289 465 I C 1.251 177.446 176.117 0.130 0.000 1.026 465 I CA -0.649 60.740 61.300 0.147 0.000 1.078 465 I CB 2.264 40.344 38.000 0.133 0.000 1.249 465 I HN 0.566 nan 8.210 nan 0.000 0.429 466 S N 4.091 119.880 115.700 0.148 0.000 2.336 466 S HA 0.381 4.852 4.470 0.002 0.000 0.216 466 S C 1.162 175.830 174.600 0.114 0.000 1.032 466 S CA 0.492 58.797 58.200 0.175 0.000 0.973 466 S CB -0.692 62.707 63.200 0.331 0.000 0.888 466 S HN 1.443 nan 8.310 nan 0.000 0.455 467 G N 1.849 110.717 108.800 0.113 0.000 2.782 467 G HA2 -0.130 3.831 3.960 0.002 0.000 0.228 467 G HA3 -0.130 3.831 3.960 0.002 0.000 0.228 467 G C -2.036 172.900 174.900 0.061 0.000 1.372 467 G CA -0.266 44.880 45.100 0.076 0.000 0.862 467 G HN 0.379 nan 8.290 nan 0.000 0.547 468 P HA 0.113 nan 4.420 nan 0.000 0.226 468 P C 0.857 178.160 177.300 0.005 0.000 1.153 468 P CA 1.925 65.070 63.100 0.075 0.000 0.777 468 P CB 0.046 31.865 31.700 0.199 0.000 0.794 469 S N -1.372 114.252 115.700 -0.125 0.000 2.688 469 S HA 0.363 4.834 4.470 0.002 0.000 0.275 469 S C 0.859 175.349 174.600 -0.184 0.000 1.175 469 S CA -0.678 57.411 58.200 -0.184 0.000 0.818 469 S CB 0.275 63.262 63.200 -0.355 0.000 1.157 469 S HN -0.030 nan 8.310 nan 0.000 0.482 470 I N -1.220 119.265 120.570 -0.142 0.000 2.830 470 I HA 0.277 4.448 4.170 0.002 0.000 0.263 470 I C 2.092 178.126 176.117 -0.139 0.000 1.230 470 I CA 1.043 62.287 61.300 -0.095 0.000 1.480 470 I CB -0.574 37.397 38.000 -0.047 0.000 1.095 470 I HN 0.662 nan 8.210 nan 0.000 0.455 471 A N 1.749 124.417 122.820 -0.253 0.000 2.014 471 A HA -0.119 4.202 4.320 0.002 0.000 0.218 471 A C 2.434 179.858 177.584 -0.267 0.000 1.163 471 A CA 1.996 53.870 52.037 -0.272 0.000 0.652 471 A CB -1.080 17.697 19.000 -0.372 0.000 0.808 471 A HN 0.637 nan 8.150 nan 0.000 0.449 472 T N -2.660 111.698 114.554 -0.326 0.000 3.051 472 T HA 0.120 4.471 4.350 0.002 0.000 0.255 472 T C 0.904 175.569 174.700 -0.058 0.000 1.085 472 T CA 0.523 62.516 62.100 -0.178 0.000 1.109 472 T CB -0.334 68.418 68.868 -0.193 0.000 0.921 472 T HN 0.275 nan 8.240 nan 0.000 0.488 473 K N 1.584 121.955 120.400 -0.049 0.000 2.524 473 K HA 0.322 4.643 4.320 0.002 0.000 0.279 473 K C -0.816 175.806 176.600 0.037 0.000 0.993 473 K CA -0.274 56.026 56.287 0.021 0.000 1.030 473 K CB 0.001 32.517 32.500 0.027 0.000 0.891 473 K HN 0.358 nan 8.250 nan 0.000 0.488 474 L N 5.010 126.279 121.223 0.077 0.000 2.466 474 L HA 0.575 4.916 4.340 0.002 0.000 0.258 474 L C -1.558 175.394 176.870 0.136 0.000 0.973 474 L CA -0.548 54.350 54.840 0.097 0.000 0.826 474 L CB 1.738 43.864 42.059 0.111 0.000 1.372 474 L HN 0.786 nan 8.230 nan 0.000 0.409 475 I N 2.794 123.451 120.570 0.144 0.000 2.509 475 I HA 0.649 4.820 4.170 0.002 0.000 0.293 475 I C -0.271 175.937 176.117 0.151 0.000 1.020 475 I CA -0.232 61.178 61.300 0.184 0.000 1.088 475 I CB 2.187 40.324 38.000 0.228 0.000 1.267 475 I HN 0.694 nan 8.210 nan 0.000 0.430 476 T N 4.398 119.030 114.554 0.130 0.000 2.645 476 T HA 0.457 4.808 4.350 0.002 0.000 0.300 476 T C -1.842 172.811 174.700 -0.079 0.000 1.210 476 T CA -0.468 61.664 62.100 0.053 0.000 1.034 476 T CB 1.924 70.844 68.868 0.087 0.000 1.537 476 T HN 0.597 nan 8.240 nan 0.000 0.492 477 Q N 1.143 120.795 119.800 -0.246 0.000 2.331 477 Q HA 0.567 4.908 4.340 0.002 0.000 0.272 477 Q C -1.353 174.120 176.000 -0.879 0.000 1.062 477 Q CA -0.706 54.747 55.803 -0.583 0.000 0.806 477 Q CB 2.993 31.285 28.738 -0.743 0.000 1.312 477 Q HN 0.646 nan 8.270 nan 0.000 0.431 478 L N 2.091 122.696 121.223 -1.030 0.000 2.325 478 L HA 0.573 4.914 4.340 0.002 0.000 0.279 478 L C -1.640 174.485 176.870 -1.242 0.000 1.054 478 L CA -0.554 53.489 54.840 -1.328 0.000 0.804 478 L CB 0.639 41.720 42.059 -1.630 0.000 1.200 478 L HN 0.611 nan 8.230 nan 0.000 0.436 479 Y N 2.988 122.928 120.300 -0.599 0.000 2.549 479 Y HA 0.512 5.063 4.550 0.002 0.000 0.339 479 Y C -0.633 174.908 175.900 -0.597 0.000 1.053 479 Y CA -0.683 57.155 58.100 -0.436 0.000 1.105 479 Y CB 1.553 39.883 38.460 -0.217 0.000 1.258 479 Y HN 0.364 nan 8.280 nan 0.000 0.478 480 F N 0.457 120.381 119.950 -0.043 0.000 2.408 480 F HA 0.260 4.788 4.527 0.001 0.000 0.344 480 F C 0.572 176.376 175.800 0.006 0.000 1.112 480 F CA -1.106 56.806 58.000 -0.148 0.000 1.096 480 F CB 1.025 39.832 39.000 -0.321 0.000 1.129 480 F HN 0.465 nan 8.300 nan 0.000 0.486 481 E N 1.824 122.169 120.200 0.241 0.000 2.608 481 E HA 0.184 4.535 4.350 0.002 0.000 0.259 481 E C 1.218 177.923 176.600 0.176 0.000 0.951 481 E CA 1.154 57.679 56.400 0.210 0.000 0.945 481 E CB 0.166 30.030 29.700 0.274 0.000 0.916 481 E HN 0.928 nan 8.360 nan 0.000 0.477 482 G N 4.107 112.972 108.800 0.108 0.000 2.234 482 G HA2 -0.316 3.645 3.960 0.002 0.000 0.260 482 G HA3 -0.316 3.645 3.960 0.002 0.000 0.260 482 G C 0.139 175.069 174.900 0.050 0.000 0.987 482 G CA 0.186 45.329 45.100 0.072 0.000 0.625 482 G HN 0.752 nan 8.290 nan 0.000 0.532 483 D N 1.804 122.241 120.400 0.063 0.000 2.520 483 D HA 0.192 4.833 4.640 0.002 0.000 0.243 483 D C 0.149 176.447 176.300 -0.003 0.000 1.160 483 D CA -0.778 53.242 54.000 0.034 0.000 0.877 483 D CB 1.174 42.014 40.800 0.067 0.000 1.150 483 D HN 0.268 nan 8.370 nan 0.000 0.494 484 P HA -0.078 nan 4.420 nan 0.000 0.226 484 P C 1.760 179.036 177.300 -0.041 0.000 1.153 484 P CA 0.466 63.548 63.100 -0.030 0.000 0.777 484 P CB 0.371 32.051 31.700 -0.034 0.000 0.794 485 L N -0.890 120.309 121.223 -0.040 0.000 2.217 485 L HA -0.070 4.271 4.340 0.002 0.000 0.211 485 L C 2.645 179.471 176.870 -0.074 0.000 1.107 485 L CA 0.677 55.496 54.840 -0.035 0.000 0.783 485 L CB -0.647 41.407 42.059 -0.007 0.000 0.919 485 L HN -0.138 nan 8.230 nan 0.000 0.442 486 I N 0.595 121.097 120.570 -0.114 0.000 2.087 486 I HA -0.270 3.901 4.170 0.002 0.000 0.240 486 I C -0.344 175.660 176.117 -0.188 0.000 1.054 486 I CA 1.705 62.873 61.300 -0.219 0.000 1.311 486 I CB -1.605 36.261 38.000 -0.224 0.000 1.024 486 I HN 0.235 nan 8.210 nan 0.000 0.402 487 P HA -0.124 nan 4.420 nan 0.000 0.225 487 P C 1.587 178.844 177.300 -0.072 0.000 1.148 487 P CA 1.500 64.545 63.100 -0.092 0.000 0.779 487 P CB -0.034 31.629 31.700 -0.062 0.000 0.780 488 M N -2.504 117.061 119.600 -0.058 0.000 2.510 488 M HA 0.038 4.519 4.480 0.002 0.000 0.256 488 M C 0.609 176.906 176.300 -0.005 0.000 1.132 488 M CA 0.051 55.339 55.300 -0.020 0.000 1.105 488 M CB -0.047 32.557 32.600 0.007 0.000 1.375 488 M HN -0.134 nan 8.290 nan 0.000 0.477 489 C N 2.870 122.144 119.300 -0.044 0.000 2.624 489 C HA 0.136 4.597 4.460 0.002 0.000 0.397 489 C C -1.045 173.930 174.990 -0.025 0.000 1.331 489 C CA -1.484 57.518 59.018 -0.027 0.000 1.716 489 C CB 0.202 27.849 27.740 -0.155 0.000 2.452 489 C HN 0.279 nan 8.230 nan 0.000 0.586 490 P HA -0.067 nan 4.420 nan 0.000 0.220 490 P C 1.348 178.646 177.300 -0.003 0.000 1.148 490 P CA 1.445 64.589 63.100 0.073 0.000 0.803 490 P CB 0.062 31.857 31.700 0.158 0.000 0.782 491 I N -1.333 119.158 120.570 -0.131 0.000 2.233 491 I HA -0.161 4.010 4.170 0.002 0.000 0.243 491 I C 2.159 178.153 176.117 -0.205 0.000 1.093 491 I CA 1.125 62.220 61.300 -0.342 0.000 1.380 491 I CB -0.684 36.953 38.000 -0.604 0.000 1.067 491 I HN -0.197 nan 8.210 nan 0.000 0.413 492 V N 1.134 120.911 119.914 -0.229 0.000 2.343 492 V HA -0.275 3.846 4.120 0.002 0.000 0.247 492 V C 2.171 178.172 176.094 -0.156 0.000 1.051 492 V CA 1.778 63.929 62.300 -0.247 0.000 1.036 492 V CB -0.734 30.834 31.823 -0.426 0.000 0.654 492 V HN 0.399 nan 8.190 nan 0.000 0.451 493 K N 0.985 121.313 120.400 -0.119 0.000 2.515 493 K HA -0.081 4.240 4.320 0.002 0.000 0.196 493 K C 2.134 178.712 176.600 -0.037 0.000 1.038 493 K CA 1.212 57.456 56.287 -0.071 0.000 0.967 493 K CB -0.260 32.213 32.500 -0.046 0.000 0.780 493 K HN 0.675 nan 8.250 nan 0.000 0.483 494 S N 0.780 116.466 115.700 -0.024 0.000 2.474 494 S HA -0.060 4.411 4.470 0.002 0.000 0.235 494 S C 0.912 175.505 174.600 -0.012 0.000 0.997 494 S CA 0.374 58.588 58.200 0.023 0.000 0.949 494 S CB -0.396 62.847 63.200 0.072 0.000 0.766 494 S HN 0.159 nan 8.310 nan 0.000 0.517 495 I N 2.010 122.542 120.570 -0.063 0.000 2.337 495 I HA 0.282 4.453 4.170 0.002 0.000 0.291 495 I C 1.401 177.447 176.117 -0.118 0.000 1.046 495 I CA -0.314 60.913 61.300 -0.121 0.000 1.324 495 I CB 1.159 39.041 38.000 -0.197 0.000 1.409 495 I HN 0.216 nan 8.210 nan 0.000 0.494 496 A N 5.391 128.153 122.820 -0.095 0.000 1.968 496 A HA -0.120 4.201 4.320 0.002 0.000 0.217 496 A C 1.117 178.645 177.584 -0.093 0.000 1.169 496 A CA 0.802 52.799 52.037 -0.067 0.000 0.638 496 A CB -0.379 18.606 19.000 -0.025 0.000 0.812 496 A HN 0.802 nan 8.150 nan 0.000 0.446 497 N N 0.364 118.972 118.700 -0.153 0.000 2.419 497 N HA 0.220 4.961 4.740 0.002 0.000 0.264 497 N C -1.661 173.720 175.510 -0.214 0.000 1.031 497 N CA -1.750 51.203 53.050 -0.161 0.000 0.951 497 N CB 1.511 39.899 38.487 -0.166 0.000 1.101 497 N HN 0.009 nan 8.380 nan 0.000 0.488 498 P HA -0.156 nan 4.420 nan 0.000 0.218 498 P C 0.351 177.583 177.300 -0.114 0.000 1.148 498 P CA 1.309 64.345 63.100 -0.107 0.000 0.822 498 P CB 0.361 32.028 31.700 -0.056 0.000 0.784 499 E N 0.164 120.309 120.200 -0.092 0.000 2.150 499 E HA -0.074 4.277 4.350 0.002 0.000 0.193 499 E C 2.267 178.781 176.600 -0.144 0.000 0.985 499 E CA 1.397 57.786 56.400 -0.018 0.000 0.814 499 E CB -0.832 28.967 29.700 0.165 0.000 0.752 499 E HN 0.235 nan 8.360 nan 0.000 0.466 500 A N 0.161 122.639 122.820 -0.570 0.000 1.929 500 A HA -0.084 4.237 4.320 0.002 0.000 0.216 500 A C 2.365 179.711 177.584 -0.396 0.000 1.176 500 A CA 0.870 52.347 52.037 -0.933 0.000 0.628 500 A CB -0.425 17.585 19.000 -1.650 0.000 0.816 500 A HN 0.141 nan 8.150 nan 0.000 0.444 501 V N 0.190 119.933 119.914 -0.285 0.000 2.343 501 V HA -0.274 3.847 4.120 0.002 0.000 0.247 501 V C 2.649 178.708 176.094 -0.059 0.000 1.051 501 V CA 1.978 64.187 62.300 -0.151 0.000 1.036 501 V CB -0.773 30.961 31.823 -0.148 0.000 0.654 501 V HN 0.520 nan 8.190 nan 0.000 0.451 502 Q N -0.248 119.525 119.800 -0.045 0.000 2.181 502 Q HA -0.251 4.090 4.340 0.002 0.000 0.205 502 Q C 2.233 178.264 176.000 0.052 0.000 0.980 502 Q CA 1.515 57.326 55.803 0.013 0.000 0.862 502 Q CB -0.368 28.384 28.738 0.023 0.000 0.905 502 Q HN 0.690 nan 8.270 nan 0.000 0.429 503 Q N -0.353 119.477 119.800 0.049 0.000 2.364 503 Q HA -0.009 4.332 4.340 0.002 0.000 0.207 503 Q C 1.594 177.678 176.000 0.139 0.000 0.970 503 Q CA 0.454 56.306 55.803 0.081 0.000 0.888 503 Q CB 0.205 29.007 28.738 0.107 0.000 0.951 503 Q HN 0.357 nan 8.270 nan 0.000 0.469 504 L N 0.204 121.520 121.223 0.155 0.000 2.592 504 L HA 0.192 4.533 4.340 0.002 0.000 0.227 504 L C 0.357 177.315 176.870 0.146 0.000 1.127 504 L CA -0.093 54.877 54.840 0.217 0.000 0.884 504 L CB 0.379 42.543 42.059 0.175 0.000 1.065 504 L HN 0.101 nan 8.230 nan 0.000 0.457 505 I N 1.091 121.752 120.570 0.151 0.000 2.301 505 I HA 0.234 4.405 4.170 0.002 0.000 0.292 505 I C 0.692 176.879 176.117 0.116 0.000 1.046 505 I CA -0.367 60.985 61.300 0.088 0.000 1.282 505 I CB 1.143 39.193 38.000 0.085 0.000 1.409 505 I HN -0.035 nan 8.210 nan 0.000 0.484 506 A N 8.053 130.868 122.820 -0.008 0.000 2.440 506 A HA 0.361 4.682 4.320 0.002 0.000 0.251 506 A C 0.035 177.772 177.584 0.255 0.000 1.089 506 A CA -0.339 51.765 52.037 0.110 0.000 0.779 506 A CB 0.311 19.216 19.000 -0.158 0.000 1.022 506 A HN 0.604 nan 8.150 nan 0.000 0.492 507 K N 1.746 122.310 120.400 0.274 0.000 2.138 507 K HA 0.329 4.650 4.320 0.002 0.000 0.263 507 K C -0.596 176.090 176.600 0.143 0.000 0.965 507 K CA -0.885 55.533 56.287 0.220 0.000 0.868 507 K CB 1.905 34.475 32.500 0.118 0.000 1.083 507 K HN 0.610 nan 8.250 nan 0.000 0.443 508 L N 2.373 123.590 121.223 -0.009 0.000 2.540 508 L HA -0.015 4.326 4.340 0.002 0.000 0.276 508 L C -0.216 176.526 176.870 -0.214 0.000 1.212 508 L CA 0.833 55.421 54.840 -0.419 0.000 0.893 508 L CB 0.005 41.897 42.059 -0.278 0.000 1.138 508 L HN 0.496 nan 8.230 nan 0.000 0.491 509 D N 5.202 125.454 120.400 -0.247 0.000 2.408 509 D HA 0.184 4.825 4.640 0.002 0.000 0.261 509 D C 0.728 176.966 176.300 -0.104 0.000 1.190 509 D CA -0.390 53.545 54.000 -0.109 0.000 0.910 509 D CB 0.775 41.543 40.800 -0.052 0.000 1.097 509 D HN 0.531 nan 8.370 nan 0.000 0.522 510 M N 1.614 121.163 119.600 -0.086 0.000 2.374 510 M HA -0.066 4.415 4.480 0.002 0.000 0.264 510 M C 1.170 177.443 176.300 -0.046 0.000 1.067 510 M CA 0.677 55.938 55.300 -0.066 0.000 1.103 510 M CB -0.602 31.967 32.600 -0.051 0.000 1.402 510 M HN 0.399 nan 8.290 nan 0.000 0.444 511 N N 0.438 119.113 118.700 -0.041 0.000 2.381 511 N HA -0.130 4.611 4.740 0.002 0.000 0.182 511 N C 1.044 176.534 175.510 -0.034 0.000 1.025 511 N CA 0.923 53.954 53.050 -0.033 0.000 0.888 511 N CB -0.299 38.171 38.487 -0.029 0.000 0.965 511 N HN 0.373 nan 8.380 nan 0.000 0.438 512 N N 0.418 119.097 118.700 -0.035 0.000 2.254 512 N HA 0.158 4.899 4.740 0.002 0.000 0.190 512 N C -0.075 175.424 175.510 -0.018 0.000 1.107 512 N CA -0.164 52.868 53.050 -0.029 0.000 0.869 512 N CB 0.320 38.791 38.487 -0.025 0.000 0.983 512 N HN 0.158 nan 8.380 nan 0.000 0.487 513 A N 0.262 123.067 122.820 -0.024 0.000 2.406 513 A HA 0.270 4.591 4.320 0.002 0.000 0.243 513 A C -0.059 177.521 177.584 -0.008 0.000 1.082 513 A CA -0.059 51.968 52.037 -0.015 0.000 0.786 513 A CB 0.117 19.099 19.000 -0.029 0.000 1.029 513 A HN 0.227 nan 8.150 nan 0.000 0.495 514 N N 1.435 120.136 118.700 0.001 0.000 2.501 514 N HA 0.395 5.136 4.740 0.002 0.000 0.245 514 N C -2.866 172.643 175.510 -0.001 0.000 0.974 514 N CA -1.465 51.586 53.050 0.002 0.000 0.941 514 N CB 1.045 39.537 38.487 0.010 0.000 1.122 514 N HN 0.261 nan 8.380 nan 0.000 0.507 515 P HA -0.021 nan 4.420 nan 0.000 0.263 515 P C 0.429 177.728 177.300 -0.003 0.000 1.175 515 P CA 0.292 63.388 63.100 -0.006 0.000 0.761 515 P CB 0.376 32.072 31.700 -0.006 0.000 0.794 516 M N -0.325 119.273 119.600 -0.003 0.000 2.762 516 M HA -0.252 4.229 4.480 0.002 0.000 0.190 516 M C 0.292 176.592 176.300 0.000 0.000 0.586 516 M CA 1.403 56.702 55.300 -0.002 0.000 0.620 516 M CB -2.171 30.428 32.600 -0.002 0.000 2.269 516 M HN 0.508 nan 8.290 nan 0.000 0.563 517 D N -0.361 120.041 120.400 0.002 0.000 3.018 517 D HA 0.238 4.879 4.640 0.002 0.000 0.198 517 D C 0.146 176.452 176.300 0.010 0.000 1.474 517 D CA 1.571 55.575 54.000 0.006 0.000 1.429 517 D CB 0.741 41.546 40.800 0.008 0.000 1.289 517 D HN 0.598 nan 8.370 nan 0.000 0.310 518 C N 0.741 120.049 119.300 0.014 0.000 3.170 518 C HA 0.780 5.241 4.460 0.002 0.000 0.319 518 C C 0.104 175.108 174.990 0.023 0.000 1.260 518 C CA -1.261 57.771 59.018 0.025 0.000 1.374 518 C CB 0.264 28.029 27.740 0.040 0.000 1.739 518 C HN 0.355 nan 8.230 nan 0.000 0.479 519 L N 1.775 123.017 121.223 0.033 0.000 2.490 519 L HA 0.743 5.084 4.340 0.002 0.000 0.245 519 L C 0.721 177.611 176.870 0.032 0.000 1.185 519 L CA 0.086 54.931 54.840 0.009 0.000 0.813 519 L CB 0.869 42.929 42.059 0.002 0.000 1.233 519 L HN 1.100 nan 8.230 nan 0.000 0.489 520 A N -0.047 122.747 122.820 -0.045 0.000 2.520 520 A HA 0.689 5.010 4.320 0.002 0.000 0.298 520 A C -1.913 175.576 177.584 -0.158 0.000 1.051 520 A CA -0.350 51.690 52.037 0.006 0.000 0.690 520 A CB 1.084 20.089 19.000 0.008 0.000 1.281 520 A HN 0.460 nan 8.150 nan 0.000 0.402 521 Y N 0.203 120.588 120.300 0.142 0.000 2.446 521 Y HA 0.712 5.263 4.550 0.001 0.000 0.345 521 Y C 0.300 176.282 175.900 0.136 0.000 0.984 521 Y CA -0.463 57.729 58.100 0.154 0.000 1.058 521 Y CB 2.278 40.867 38.460 0.216 0.000 1.220 521 Y HN 0.773 nan 8.280 nan 0.000 0.455 522 R N 2.889 123.540 120.500 0.251 0.000 2.343 522 R HA 0.533 4.874 4.340 0.002 0.000 0.320 522 R C -2.298 174.163 176.300 0.268 0.000 0.956 522 R CA -0.487 55.726 56.100 0.189 0.000 0.836 522 R CB 0.415 30.778 30.300 0.104 0.000 1.151 522 R HN 0.542 nan 8.270 nan 0.000 0.450 523 F N 4.448 124.439 119.950 0.069 0.000 2.577 523 F HA 0.438 4.966 4.527 0.001 0.000 0.344 523 F C -1.225 174.621 175.800 0.077 0.000 1.145 523 F CA -1.009 57.008 58.000 0.027 0.000 0.996 523 F CB 1.243 40.212 39.000 -0.052 0.000 1.248 523 F HN 0.544 nan 8.300 nan 0.000 0.447 524 D N 6.647 126.831 120.400 -0.361 0.000 2.175 524 D HA 0.484 5.125 4.640 0.002 0.000 0.248 524 D C -0.201 175.770 176.300 -0.547 0.000 1.047 524 D CA 0.126 53.947 54.000 -0.298 0.000 0.883 524 D CB 2.352 43.066 40.800 -0.144 0.000 1.180 524 D HN 0.420 nan 8.370 nan 0.000 0.438 525 I N 1.084 121.454 120.570 -0.333 0.000 2.465 525 I HA 0.272 4.443 4.170 0.002 0.000 0.291 525 I C -0.504 175.532 176.117 -0.135 0.000 1.014 525 I CA -1.042 60.074 61.300 -0.308 0.000 1.093 525 I CB 2.201 40.069 38.000 -0.220 0.000 1.267 525 I HN -0.104 nan 8.210 nan 0.000 0.431 526 V N 6.847 126.703 119.914 -0.097 0.000 2.417 526 V HA 0.480 4.601 4.120 0.002 0.000 0.291 526 V C 0.113 176.209 176.094 0.004 0.000 1.024 526 V CA -0.467 61.807 62.300 -0.043 0.000 0.861 526 V CB 1.641 33.434 31.823 -0.051 0.000 0.985 526 V HN 0.495 nan 8.190 nan 0.000 0.436 527 L N 3.734 124.972 121.223 0.025 0.000 2.331 527 L HA 0.636 4.977 4.340 0.002 0.000 0.268 527 L C 0.549 177.462 176.870 0.072 0.000 1.015 527 L CA -1.136 53.740 54.840 0.061 0.000 0.807 527 L CB 1.210 43.311 42.059 0.070 0.000 1.293 527 L HN 0.514 nan 8.230 nan 0.000 0.451 528 R N 0.278 120.841 120.500 0.104 0.000 2.583 528 R HA 0.122 4.463 4.340 0.002 0.000 0.274 528 R C 0.247 176.668 176.300 0.202 0.000 0.998 528 R CA 0.018 56.201 56.100 0.137 0.000 1.081 528 R CB -0.002 30.407 30.300 0.182 0.000 0.940 528 R HN 0.789 nan 8.270 nan 0.000 0.413 529 G N 1.697 110.542 108.800 0.074 0.000 2.398 529 G HA2 0.009 3.970 3.960 0.002 0.000 0.246 529 G HA3 0.009 3.970 3.960 0.002 0.000 0.246 529 G C -0.660 174.378 174.900 0.230 0.000 1.289 529 G CA -0.357 44.788 45.100 0.075 0.000 0.869 529 G HN 0.562 nan 8.290 nan 0.000 0.543 530 Q N 0.993 120.917 119.800 0.208 0.000 2.307 530 Q HA 0.538 4.879 4.340 0.002 0.000 0.262 530 Q C 0.161 176.052 176.000 -0.181 0.000 0.961 530 Q CA -0.881 54.768 55.803 -0.256 0.000 0.882 530 Q CB 1.022 29.640 28.738 -0.201 0.000 1.264 530 Q HN 0.765 nan 8.270 nan 0.000 0.446 531 R N 0.256 120.573 120.500 -0.305 0.000 2.867 531 R HA 0.763 5.104 4.340 0.002 0.000 0.268 531 R C -1.035 175.082 176.300 -0.305 0.000 1.014 531 R CA -0.882 55.040 56.100 -0.298 0.000 0.946 531 R CB 0.712 30.868 30.300 -0.241 0.000 1.208 531 R HN 0.394 nan 8.270 nan 0.000 0.477 532 K N 0.431 120.671 120.400 -0.267 0.000 2.168 532 K HA 0.278 4.599 4.320 0.002 0.000 0.258 532 K C 0.239 176.673 176.600 -0.276 0.000 1.010 532 K CA -0.024 56.129 56.287 -0.223 0.000 0.929 532 K CB 0.193 32.592 32.500 -0.167 0.000 0.998 532 K HN 0.773 nan 8.250 nan 0.000 0.479 533 T N -0.289 114.138 114.554 -0.213 0.000 2.899 533 T HA 0.495 4.846 4.350 0.002 0.000 0.295 533 T C -0.013 174.590 174.700 -0.161 0.000 1.033 533 T CA -0.026 61.949 62.100 -0.208 0.000 1.084 533 T CB 0.171 68.979 68.868 -0.101 0.000 0.979 533 T HN 1.058 nan 8.240 nan 0.000 0.532 534 H N -0.792 118.249 119.070 -0.049 0.000 2.974 534 H HA 0.445 5.002 4.556 0.001 0.000 0.366 534 H C -0.427 174.910 175.328 0.015 0.000 1.155 534 H CA -2.730 53.241 56.048 -0.128 0.000 1.186 534 H CB -0.223 29.480 29.762 -0.100 0.000 1.799 534 H HN 0.597 nan 8.280 nan 0.000 0.541 535 F N -0.674 119.364 119.950 0.146 0.000 3.079 535 F HA -0.267 4.261 4.527 0.002 0.000 0.274 535 F C 0.630 176.474 175.800 0.073 0.000 0.940 535 F CA 1.215 59.256 58.000 0.068 0.000 0.932 535 F CB -1.665 37.338 39.000 0.005 0.000 0.891 535 F HN 0.705 nan 8.300 nan 0.000 0.722 536 E N 0.000 120.300 120.200 0.167 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.471 56.400 0.119 0.000 0.976 536 E CB 0.000 29.743 29.700 0.072 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440