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 3pck_1_M 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 -0.004 0.000 1.155 301 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 302 A N -0.171 122.646 122.820 -0.005 0.000 2.445 302 A HA 0.579 4.900 4.320 0.003 0.000 0.242 302 A C 0.425 178.013 177.584 0.005 0.000 1.075 302 A CA 0.884 52.921 52.037 0.000 0.000 0.777 302 A CB -0.389 18.610 19.000 -0.002 0.000 1.013 302 A HN 1.009 nan 8.150 nan 0.000 0.493 303 Q N 0.770 120.576 119.800 0.010 0.000 2.377 303 Q HA 0.502 4.843 4.340 0.003 0.000 0.271 303 Q C -0.658 175.353 176.000 0.018 0.000 1.077 303 Q CA -0.264 55.545 55.803 0.010 0.000 0.820 303 Q CB 1.185 29.925 28.738 0.003 0.000 1.347 303 Q HN 0.849 nan 8.270 nan 0.000 0.444 304 D N 0.689 121.098 120.400 0.015 0.000 2.688 304 D HA 0.077 4.719 4.640 0.003 0.000 0.228 304 D C 0.406 176.706 176.300 -0.000 0.000 1.116 304 D CA 0.351 54.362 54.000 0.019 0.000 1.023 304 D CB -0.100 40.711 40.800 0.017 0.000 1.100 304 D HN 0.641 nan 8.370 nan 0.000 0.487 305 N N -0.648 118.048 118.700 -0.007 0.000 2.322 305 N HA 0.053 4.794 4.740 0.003 0.000 0.181 305 N C -0.086 175.378 175.510 -0.076 0.000 1.088 305 N CA -0.314 52.713 53.050 -0.039 0.000 0.885 305 N CB 0.539 39.006 38.487 -0.034 0.000 1.013 305 N HN -0.061 nan 8.380 nan 0.000 0.472 306 S N -0.087 115.568 115.700 -0.075 0.000 2.664 306 S HA 0.582 5.053 4.470 0.003 0.000 0.304 306 S C -0.495 173.986 174.600 -0.197 0.000 1.099 306 S CA -0.839 57.241 58.200 -0.199 0.000 1.003 306 S CB 1.687 64.711 63.200 -0.293 0.000 1.092 306 S HN 0.064 nan 8.310 nan 0.000 0.525 307 R N 0.494 120.782 120.500 -0.352 0.000 2.807 307 R HA 0.566 4.908 4.340 0.003 0.000 0.276 307 R C -1.715 174.320 176.300 -0.442 0.000 0.979 307 R CA -0.525 55.443 56.100 -0.221 0.000 0.928 307 R CB 1.113 31.323 30.300 -0.150 0.000 1.191 307 R HN 0.549 nan 8.270 nan 0.000 0.471 308 F N 0.302 120.267 119.950 0.026 0.000 2.507 308 F HA 0.303 4.832 4.527 0.002 0.000 0.325 308 F C 0.469 176.292 175.800 0.038 0.000 1.116 308 F CA -1.026 56.999 58.000 0.043 0.000 0.930 308 F CB 1.724 40.745 39.000 0.035 0.000 1.146 308 F HN 0.023 nan 8.300 nan 0.000 0.447 309 V N 5.181 125.191 119.914 0.160 0.000 2.584 309 V HA -0.118 4.004 4.120 0.003 0.000 0.303 309 V C 0.702 176.855 176.094 0.098 0.000 1.035 309 V CA -0.124 62.226 62.300 0.084 0.000 1.172 309 V CB -0.581 31.234 31.823 -0.014 0.000 0.896 309 V HN 0.349 nan 8.190 nan 0.000 0.486 310 I N 5.235 125.851 120.570 0.076 0.000 2.815 310 I HA 0.057 4.228 4.170 0.003 0.000 0.291 310 I C 1.122 177.281 176.117 0.070 0.000 1.209 310 I CA 0.408 61.753 61.300 0.074 0.000 1.431 310 I CB -0.301 37.734 38.000 0.059 0.000 1.351 310 I HN 0.641 nan 8.210 nan 0.000 0.585 311 R N 3.231 123.783 120.500 0.087 0.000 2.491 311 R HA 0.033 4.374 4.340 0.003 0.000 0.283 311 R C -0.130 176.252 176.300 0.138 0.000 1.072 311 R CA -0.375 55.801 56.100 0.127 0.000 1.048 311 R CB 0.351 30.722 30.300 0.118 0.000 0.983 311 R HN 0.461 nan 8.270 nan 0.000 0.450 312 D N 2.493 123.000 120.400 0.178 0.000 2.441 312 D HA 0.062 4.704 4.640 0.003 0.000 0.221 312 D C 0.417 176.894 176.300 0.294 0.000 1.156 312 D CA -0.141 53.957 54.000 0.163 0.000 0.896 312 D CB 0.605 41.446 40.800 0.068 0.000 1.028 312 D HN 0.343 nan 8.370 nan 0.000 0.509 313 R N 2.410 123.044 120.500 0.222 0.000 2.323 313 R HA 0.098 4.440 4.340 0.003 0.000 0.198 313 R C 0.838 177.249 176.300 0.187 0.000 0.988 313 R CA 0.232 56.461 56.100 0.215 0.000 1.041 313 R CB 0.311 30.693 30.300 0.136 0.000 0.926 313 R HN 0.323 nan 8.270 nan 0.000 0.476 314 N N -0.761 118.051 118.700 0.187 0.000 2.282 314 N HA -0.075 4.667 4.740 0.003 0.000 0.185 314 N C 0.732 176.364 175.510 0.203 0.000 1.099 314 N CA 0.253 53.397 53.050 0.156 0.000 0.878 314 N CB 0.273 38.834 38.487 0.123 0.000 0.993 314 N HN 0.368 nan 8.380 nan 0.000 0.481 315 W N 1.960 123.259 121.300 -0.002 0.000 2.488 315 W HA 0.006 4.666 4.660 0.000 0.000 0.304 315 W C 0.451 176.897 176.519 -0.121 0.000 1.175 315 W CA 0.773 58.066 57.345 -0.087 0.000 1.365 315 W CB -0.215 29.155 29.460 -0.150 0.000 1.131 315 W HN -0.010 nan 8.180 nan 0.000 0.520 316 H N 1.426 120.578 119.070 0.136 0.000 2.745 316 H HA 0.080 4.638 4.556 0.003 0.000 0.373 316 H C -1.771 173.556 175.328 -0.002 0.000 1.226 316 H CA -0.656 55.410 56.048 0.029 0.000 1.435 316 H CB -0.171 29.642 29.762 0.085 0.000 1.461 316 H HN -0.093 nan 8.280 nan 0.000 0.616 317 P HA 0.031 nan 4.420 nan 0.000 0.272 317 P C 0.176 177.537 177.300 0.102 0.000 1.223 317 P CA -0.382 62.761 63.100 0.071 0.000 0.784 317 P CB 1.156 32.895 31.700 0.064 0.000 0.923 318 K N 1.063 121.510 120.400 0.079 0.000 2.140 318 K HA 0.331 4.652 4.320 0.003 0.000 0.237 318 K C 1.503 178.148 176.600 0.075 0.000 1.045 318 K CA -0.347 55.985 56.287 0.075 0.000 0.896 318 K CB 0.028 32.564 32.500 0.060 0.000 1.122 318 K HN 0.441 nan 8.250 nan 0.000 0.503 319 A N 0.488 123.344 122.820 0.059 0.000 1.874 319 A HA -0.038 4.283 4.320 0.003 0.000 0.214 319 A C 0.689 178.300 177.584 0.045 0.000 1.189 319 A CA 0.798 52.865 52.037 0.050 0.000 0.615 319 A CB -0.137 18.882 19.000 0.033 0.000 0.830 319 A HN 0.366 nan 8.150 nan 0.000 0.443 320 L N 2.198 123.444 121.223 0.039 0.000 2.270 320 L HA 0.431 4.773 4.340 0.003 0.000 0.286 320 L C -0.130 176.768 176.870 0.047 0.000 1.059 320 L CA 0.612 55.470 54.840 0.030 0.000 0.839 320 L CB 0.612 42.682 42.059 0.019 0.000 1.221 320 L HN 0.247 nan 8.230 nan 0.000 0.431 321 T N 2.623 117.216 114.554 0.066 0.000 3.226 321 T HA 0.393 4.745 4.350 0.003 0.000 0.378 321 T C -1.948 172.810 174.700 0.097 0.000 1.380 321 T CA -1.540 60.615 62.100 0.092 0.000 1.396 321 T CB 0.848 69.801 68.868 0.141 0.000 1.044 321 T HN 0.352 nan 8.240 nan 0.000 0.586 322 P HA -0.152 nan 4.420 nan 0.000 0.218 322 P C 1.045 178.378 177.300 0.056 0.000 1.150 322 P CA 1.169 64.292 63.100 0.038 0.000 0.841 322 P CB 0.145 31.857 31.700 0.020 0.000 0.784 323 D N -2.405 118.045 120.400 0.084 0.000 2.219 323 D HA -0.143 4.499 4.640 0.003 0.000 0.205 323 D C 0.599 177.004 176.300 0.175 0.000 0.970 323 D CA 0.894 54.949 54.000 0.092 0.000 0.851 323 D CB -0.581 40.266 40.800 0.079 0.000 0.943 323 D HN 0.233 nan 8.370 nan 0.000 0.488 324 Y N 2.515 122.854 120.300 0.064 0.000 2.691 324 Y HA 0.178 4.730 4.550 0.003 0.000 0.338 324 Y C 1.079 177.029 175.900 0.083 0.000 1.148 324 Y CA -1.097 57.084 58.100 0.134 0.000 1.430 324 Y CB -0.349 38.209 38.460 0.163 0.000 1.303 324 Y HN -0.252 nan 8.280 nan 0.000 0.499 325 K N 1.473 121.918 120.400 0.075 0.000 2.107 325 K HA -0.223 4.098 4.320 0.003 0.000 0.211 325 K C 1.689 178.188 176.600 -0.169 0.000 1.049 325 K CA 2.319 58.571 56.287 -0.058 0.000 0.927 325 K CB -0.040 32.428 32.500 -0.053 0.000 0.714 325 K HN 0.536 nan 8.250 nan 0.000 0.452 326 T N 0.578 114.944 114.554 -0.313 0.000 2.833 326 T HA -0.139 4.212 4.350 0.003 0.000 0.269 326 T C 2.012 176.493 174.700 -0.364 0.000 1.054 326 T CA 1.542 63.444 62.100 -0.329 0.000 1.135 326 T CB -0.247 68.444 68.868 -0.294 0.000 0.869 326 T HN 0.449 nan 8.240 nan 0.000 0.466 327 S N 1.239 116.629 115.700 -0.517 0.000 2.419 327 S HA -0.079 4.392 4.470 0.003 0.000 0.233 327 S C 2.007 176.529 174.600 -0.130 0.000 1.016 327 S CA 0.754 58.785 58.200 -0.282 0.000 0.974 327 S CB -0.755 62.331 63.200 -0.190 0.000 0.786 327 S HN 0.543 nan 8.310 nan 0.000 0.492 328 I N 2.001 122.504 120.570 -0.112 0.000 2.127 328 I HA -0.165 4.006 4.170 0.003 0.000 0.241 328 I C 2.988 179.075 176.117 -0.050 0.000 1.075 328 I CA 1.554 62.818 61.300 -0.061 0.000 1.334 328 I CB -0.558 37.411 38.000 -0.050 0.000 1.040 328 I HN 0.488 nan 8.210 nan 0.000 0.405 329 A N 0.145 122.929 122.820 -0.059 0.000 2.169 329 A HA 0.047 4.369 4.320 0.003 0.000 0.212 329 A C 1.812 179.371 177.584 -0.041 0.000 1.153 329 A CA 0.452 52.462 52.037 -0.043 0.000 0.756 329 A CB -0.203 18.772 19.000 -0.041 0.000 0.813 329 A HN 0.342 nan 8.150 nan 0.000 0.471 330 R N 0.608 121.074 120.500 -0.056 0.000 2.694 330 R HA 0.179 4.520 4.340 0.003 0.000 0.334 330 R C -0.538 175.744 176.300 -0.030 0.000 1.143 330 R CA 0.411 56.485 56.100 -0.043 0.000 1.073 330 R CB 0.258 30.525 30.300 -0.055 0.000 1.366 330 R HN 0.463 nan 8.270 nan 0.000 0.577 331 S N 0.131 115.816 115.700 -0.024 0.000 2.521 331 S HA 0.568 5.040 4.470 0.003 0.000 0.295 331 S C -2.568 172.030 174.600 -0.004 0.000 1.098 331 S CA -1.698 56.497 58.200 -0.009 0.000 0.999 331 S CB 2.167 65.363 63.200 -0.007 0.000 1.034 331 S HN -0.091 nan 8.310 nan 0.000 0.483 332 P HA 0.344 nan 4.420 nan 0.000 0.271 332 P C 0.242 177.545 177.300 0.005 0.000 1.216 332 P CA -0.546 62.556 63.100 0.003 0.000 0.776 332 P CB 0.559 32.263 31.700 0.006 0.000 0.881 333 R N 0.378 120.880 120.500 0.004 0.000 2.254 333 R HA 0.098 4.439 4.340 0.003 0.000 0.195 333 R C 0.664 176.968 176.300 0.007 0.000 0.957 333 R CA 0.499 56.602 56.100 0.005 0.000 1.024 333 R CB 0.188 30.490 30.300 0.002 0.000 0.952 333 R HN 0.592 nan 8.270 nan 0.000 0.484 334 Q N 0.258 120.062 119.800 0.007 0.000 2.221 334 Q HA 0.435 4.777 4.340 0.003 0.000 0.242 334 Q C -0.290 175.717 176.000 0.012 0.000 0.940 334 Q CA -0.384 55.425 55.803 0.009 0.000 0.896 334 Q CB 1.262 30.005 28.738 0.008 0.000 1.226 334 Q HN 0.030 nan 8.270 nan 0.000 0.463 335 A N 1.849 124.677 122.820 0.013 0.000 2.386 335 A HA 0.334 4.656 4.320 0.003 0.000 0.248 335 A C 0.123 177.717 177.584 0.015 0.000 1.082 335 A CA -0.422 51.625 52.037 0.016 0.000 0.789 335 A CB 0.080 19.091 19.000 0.017 0.000 1.025 335 A HN 0.671 nan 8.150 nan 0.000 0.490 336 L N 1.454 122.688 121.223 0.017 0.000 2.461 336 L HA 0.172 4.513 4.340 0.003 0.000 0.272 336 L C -0.145 176.734 176.870 0.017 0.000 1.197 336 L CA -0.368 54.482 54.840 0.016 0.000 0.836 336 L CB 0.537 42.607 42.059 0.018 0.000 1.105 336 L HN 0.396 nan 8.230 nan 0.000 0.477 337 V N 2.277 122.200 119.914 0.015 0.000 2.364 337 V HA 0.135 4.256 4.120 0.003 0.000 0.272 337 V C 0.340 176.444 176.094 0.018 0.000 1.036 337 V CA -0.288 62.021 62.300 0.015 0.000 0.880 337 V CB 1.341 33.172 31.823 0.013 0.000 0.991 337 V HN 0.805 nan 8.190 nan 0.000 0.460 338 S N 6.633 122.345 115.700 0.020 0.000 2.565 338 S HA 0.624 5.096 4.470 0.003 0.000 0.276 338 S C -0.117 174.496 174.600 0.023 0.000 1.326 338 S CA -0.287 57.927 58.200 0.024 0.000 1.045 338 S CB 0.517 63.733 63.200 0.027 0.000 0.918 338 S HN 0.699 nan 8.310 nan 0.000 0.505 339 I N -0.263 120.322 120.570 0.025 0.000 2.686 339 I HA 0.626 4.797 4.170 0.003 0.000 0.295 339 I C -2.750 173.385 176.117 0.031 0.000 1.114 339 I CA -2.686 58.629 61.300 0.025 0.000 1.038 339 I CB 1.496 39.509 38.000 0.021 0.000 1.238 339 I HN 0.333 nan 8.210 nan 0.000 0.420 340 P HA 0.198 nan 4.420 nan 0.000 0.269 340 P C -0.998 176.326 177.300 0.039 0.000 1.215 340 P CA -0.099 63.023 63.100 0.035 0.000 0.780 340 P CB 0.545 32.264 31.700 0.031 0.000 0.898 341 Q N 0.449 120.279 119.800 0.049 0.000 2.332 341 Q HA 0.391 4.733 4.340 0.003 0.000 0.263 341 Q C 0.375 176.405 176.000 0.049 0.000 0.979 341 Q CA 0.077 55.917 55.803 0.061 0.000 0.885 341 Q CB 0.678 29.472 28.738 0.093 0.000 1.218 341 Q HN 0.637 nan 8.270 nan 0.000 0.405 342 S N 1.396 117.125 115.700 0.048 0.000 2.732 342 S HA 0.374 4.846 4.470 0.003 0.000 0.293 342 S C 0.616 175.241 174.600 0.042 0.000 1.159 342 S CA -0.917 57.305 58.200 0.037 0.000 0.847 342 S CB 0.646 63.862 63.200 0.027 0.000 1.169 342 S HN 0.773 nan 8.310 nan 0.000 0.501 343 I N 1.416 122.006 120.570 0.032 0.000 2.335 343 I HA -0.163 4.009 4.170 0.003 0.000 0.251 343 I C 1.974 178.108 176.117 0.027 0.000 1.129 343 I CA 1.495 62.814 61.300 0.032 0.000 1.402 343 I CB -0.417 37.596 38.000 0.021 0.000 1.069 343 I HN 0.773 nan 8.210 nan 0.000 0.424 344 S N 0.773 116.485 115.700 0.020 0.000 2.370 344 S HA -0.210 4.261 4.470 0.003 0.000 0.226 344 S C 1.625 176.230 174.600 0.008 0.000 1.033 344 S CA 1.735 59.942 58.200 0.011 0.000 1.011 344 S CB -0.189 63.016 63.200 0.009 0.000 0.852 344 S HN 0.521 nan 8.310 nan 0.000 0.457 345 E N 0.429 120.640 120.200 0.017 0.000 2.318 345 E HA 0.021 4.372 4.350 0.003 0.000 0.193 345 E C 2.056 178.660 176.600 0.006 0.000 0.998 345 E CA 1.056 57.460 56.400 0.006 0.000 0.859 345 E CB -0.303 29.409 29.700 0.019 0.000 0.812 345 E HN 0.648 nan 8.360 nan 0.000 0.492 346 T N -1.894 112.703 114.554 0.072 0.000 3.107 346 T HA 0.100 4.451 4.350 0.003 0.000 0.249 346 T C 0.817 175.602 174.700 0.142 0.000 1.096 346 T CA 0.223 62.431 62.100 0.180 0.000 1.012 346 T CB -0.349 68.686 68.868 0.279 0.000 0.977 346 T HN 0.135 nan 8.240 nan 0.000 0.527 347 T N -1.942 112.639 114.554 0.046 0.000 2.927 347 T HA 0.819 5.171 4.350 0.003 0.000 0.286 347 T C 0.076 174.763 174.700 -0.021 0.000 1.040 347 T CA -0.457 61.659 62.100 0.027 0.000 1.010 347 T CB 1.837 70.715 68.868 0.017 0.000 1.177 347 T HN 0.613 nan 8.240 nan 0.000 0.546 348 G N 0.283 109.063 108.800 -0.032 0.000 2.368 348 G HA2 0.582 4.544 3.960 0.003 0.000 0.293 348 G HA3 0.582 4.544 3.960 0.003 0.000 0.293 348 G C -3.201 171.639 174.900 -0.100 0.000 1.467 348 G CA -1.053 44.015 45.100 -0.053 0.000 0.804 348 G HN 0.790 nan 8.290 nan 0.000 0.535 349 P HA 0.254 nan 4.420 nan 0.000 0.271 349 P C -1.035 175.955 177.300 -0.518 0.000 1.218 349 P CA -0.395 62.454 63.100 -0.418 0.000 0.780 349 P CB 1.141 32.459 31.700 -0.637 0.000 0.901 350 N N 1.923 120.304 118.700 -0.531 0.000 2.407 350 N HA 0.195 4.936 4.740 0.003 0.000 0.277 350 N C -0.888 174.355 175.510 -0.444 0.000 0.995 350 N CA -0.554 52.293 53.050 -0.339 0.000 0.903 350 N CB 0.350 38.745 38.487 -0.153 0.000 1.218 350 N HN 0.154 nan 8.380 nan 0.000 0.487 351 F N 1.482 121.442 119.950 0.016 0.000 2.668 351 F HA 0.264 4.792 4.527 0.002 0.000 0.297 351 F C 1.926 177.735 175.800 0.015 0.000 1.124 351 F CA -0.371 57.645 58.000 0.027 0.000 1.353 351 F CB 0.236 39.296 39.000 0.100 0.000 0.992 351 F HN 0.401 nan 8.300 nan 0.000 0.524 352 S N -0.750 114.948 115.700 -0.004 0.000 2.400 352 S HA -0.220 4.251 4.470 0.003 0.000 0.232 352 S C 1.357 175.849 174.600 -0.181 0.000 1.025 352 S CA 1.466 59.601 58.200 -0.109 0.000 0.993 352 S CB -0.466 62.562 63.200 -0.287 0.000 0.808 352 S HN 0.595 nan 8.310 nan 0.000 0.478 353 H N -0.499 118.613 119.070 0.069 0.000 2.539 353 H HA 0.331 4.888 4.556 0.003 0.000 0.269 353 H C 0.113 175.402 175.328 -0.066 0.000 0.980 353 H CA -0.577 55.478 56.048 0.011 0.000 1.152 353 H CB 0.113 29.872 29.762 -0.006 0.000 1.407 353 H HN 0.157 nan 8.280 nan 0.000 0.564 354 L N 1.657 122.833 121.223 -0.079 0.000 2.453 354 L HA 0.166 4.507 4.340 0.003 0.000 0.272 354 L C 0.944 177.496 176.870 -0.530 0.000 1.182 354 L CA 0.096 54.734 54.840 -0.335 0.000 0.858 354 L CB 0.593 42.380 42.059 -0.453 0.000 1.120 354 L HN 0.167 nan 8.230 nan 0.000 0.474 355 G N 5.217 113.817 108.800 -0.334 0.000 2.621 355 G HA2 0.279 4.241 3.960 0.003 0.000 0.306 355 G HA3 0.279 4.241 3.960 0.003 0.000 0.306 355 G C -0.545 174.217 174.900 -0.231 0.000 0.893 355 G CA -0.411 44.571 45.100 -0.198 0.000 1.486 355 G HN 0.424 nan 8.290 nan 0.000 0.477 356 F N 1.556 121.523 119.950 0.028 0.000 2.399 356 F HA 0.463 4.992 4.527 0.003 0.000 0.342 356 F C 1.309 177.113 175.800 0.007 0.000 1.106 356 F CA -0.368 57.642 58.000 0.018 0.000 1.196 356 F CB 1.186 40.190 39.000 0.005 0.000 1.163 356 F HN 0.458 nan 8.300 nan 0.000 0.547 357 G N 0.689 109.609 108.800 0.201 0.000 2.539 357 G HA2 0.391 4.353 3.960 0.003 0.000 0.258 357 G HA3 0.391 4.353 3.960 0.003 0.000 0.258 357 G C 0.771 175.717 174.900 0.077 0.000 1.202 357 G CA -0.200 44.959 45.100 0.099 0.000 0.851 357 G HN 0.924 nan 8.290 nan 0.000 0.556 358 A N 0.260 123.047 122.820 -0.055 0.000 2.024 358 A HA -0.071 4.251 4.320 0.003 0.000 0.220 358 A C 1.451 178.948 177.584 -0.145 0.000 1.164 358 A CA 1.325 53.255 52.037 -0.180 0.000 0.643 358 A CB -0.292 18.452 19.000 -0.427 0.000 0.806 358 A HN 0.639 nan 8.150 nan 0.000 0.451 359 H N -1.085 118.108 119.070 0.205 0.000 2.475 359 H HA 0.158 4.715 4.556 0.002 0.000 0.276 359 H C 0.177 175.648 175.328 0.239 0.000 1.126 359 H CA -0.310 55.856 56.048 0.196 0.000 1.023 359 H CB 0.034 29.851 29.762 0.093 0.000 1.669 359 H HN 0.381 nan 8.280 nan 0.000 0.573 360 D N 0.389 121.025 120.400 0.393 0.000 2.149 360 D HA -0.156 4.486 4.640 0.003 0.000 0.198 360 D C 1.794 178.326 176.300 0.387 0.000 0.990 360 D CA 1.429 55.626 54.000 0.329 0.000 0.839 360 D CB -0.063 40.910 40.800 0.288 0.000 0.948 360 D HN 0.773 nan 8.370 nan 0.000 0.460 361 H N -2.522 116.659 119.070 0.184 0.000 2.551 361 H HA 0.249 4.806 4.556 0.002 0.000 0.271 361 H C -0.246 175.269 175.328 0.312 0.000 0.984 361 H CA -0.355 55.853 56.048 0.267 0.000 1.164 361 H CB 0.355 30.079 29.762 -0.063 0.000 1.437 361 H HN -0.199 nan 8.280 nan 0.000 0.550 362 D N 1.222 121.543 120.400 -0.133 0.000 2.464 362 D HA 0.083 4.725 4.640 0.003 0.000 0.243 362 D C 0.430 176.747 176.300 0.030 0.000 1.104 362 D CA -0.596 53.328 54.000 -0.126 0.000 0.883 362 D CB 1.100 41.747 40.800 -0.255 0.000 1.050 362 D HN 0.207 nan 8.370 nan 0.000 0.524 363 L N 3.266 124.540 121.223 0.085 0.000 2.549 363 L HA -0.043 4.299 4.340 0.003 0.000 0.229 363 L C 1.970 178.917 176.870 0.128 0.000 1.158 363 L CA 0.543 55.419 54.840 0.060 0.000 0.842 363 L CB -0.328 41.754 42.059 0.040 0.000 0.952 363 L HN 0.425 nan 8.230 nan 0.000 0.452 364 L N -1.415 119.878 121.223 0.117 0.000 2.131 364 L HA -0.047 4.294 4.340 0.003 0.000 0.206 364 L C 1.977 178.877 176.870 0.050 0.000 1.087 364 L CA 1.621 56.526 54.840 0.108 0.000 0.767 364 L CB -0.309 41.785 42.059 0.058 0.000 0.917 364 L HN 0.195 nan 8.230 nan 0.000 0.441 365 L N -0.694 120.514 121.223 -0.025 0.000 2.609 365 L HA 0.104 4.445 4.340 0.003 0.000 0.230 365 L C 1.427 178.291 176.870 -0.010 0.000 1.087 365 L CA 0.203 54.985 54.840 -0.097 0.000 0.874 365 L CB -0.317 41.492 42.059 -0.416 0.000 1.114 365 L HN 0.358 nan 8.230 nan 0.000 0.488 366 N N 0.280 119.020 118.700 0.066 0.000 2.521 366 N HA -0.115 4.627 4.740 0.003 0.000 0.188 366 N C 0.241 175.841 175.510 0.150 0.000 1.146 366 N CA 0.217 53.346 53.050 0.131 0.000 0.893 366 N CB -0.102 38.483 38.487 0.162 0.000 0.975 366 N HN 0.160 nan 8.380 nan 0.000 0.451 372 L N 1.471 122.726 121.223 0.053 0.000 2.334 372 L HA 0.593 4.935 4.340 0.003 0.000 0.277 372 L C -1.764 175.145 176.870 0.066 0.000 1.075 372 L CA -2.148 52.726 54.840 0.056 0.000 0.804 372 L CB 0.972 43.050 42.059 0.031 0.000 1.174 372 L HN 0.296 nan 8.230 nan 0.000 0.438 373 P HA 0.248 nan 4.420 nan 0.000 0.272 373 P C -0.562 176.725 177.300 -0.022 0.000 1.230 373 P CA -0.162 62.974 63.100 0.061 0.000 0.788 373 P CB 0.606 32.372 31.700 0.111 0.000 0.949 374 I N 0.811 121.341 120.570 -0.066 0.000 2.385 374 I HA 0.653 4.825 4.170 0.003 0.000 0.294 374 I C 0.887 176.916 176.117 -0.146 0.000 0.988 374 I CA 0.651 61.903 61.300 -0.080 0.000 1.265 374 I CB 0.966 38.929 38.000 -0.062 0.000 1.388 374 I HN 0.606 nan 8.210 nan 0.000 0.480 375 G N 4.412 113.137 108.800 -0.125 0.000 2.359 375 G HA2 0.014 3.976 3.960 0.003 0.000 0.314 375 G HA3 0.014 3.976 3.960 0.003 0.000 0.314 375 G C -1.442 173.388 174.900 -0.117 0.000 1.364 375 G CA -1.016 43.991 45.100 -0.155 0.000 0.978 375 G HN 0.515 nan 8.290 nan 0.000 0.615 376 E N 0.679 120.805 120.200 -0.124 0.000 2.265 376 E HA 0.288 4.639 4.350 0.003 0.000 0.272 376 E C 0.307 176.873 176.600 -0.056 0.000 1.067 376 E CA -0.021 56.331 56.400 -0.080 0.000 0.900 376 E CB 0.676 30.323 29.700 -0.088 0.000 1.017 376 E HN 0.376 nan 8.360 nan 0.000 0.431 377 R N 3.819 124.307 120.500 -0.019 0.000 2.316 377 R HA 0.340 4.682 4.340 0.003 0.000 0.314 377 R C 0.201 176.534 176.300 0.055 0.000 1.069 377 R CA -0.020 56.088 56.100 0.013 0.000 0.959 377 R CB -0.087 30.222 30.300 0.015 0.000 0.987 377 R HN 0.519 nan 8.270 nan 0.000 0.446 378 I N -0.837 119.788 120.570 0.093 0.000 2.865 378 I HA 0.532 4.704 4.170 0.003 0.000 0.302 378 I C -0.695 175.535 176.117 0.187 0.000 1.140 378 I CA -1.347 60.054 61.300 0.167 0.000 1.021 378 I CB 2.043 40.204 38.000 0.270 0.000 1.233 378 I HN 0.404 nan 8.210 nan 0.000 0.427 379 I N 4.397 125.085 120.570 0.198 0.000 2.359 379 I HA 0.418 4.590 4.170 0.003 0.000 0.294 379 I C -0.628 175.658 176.117 0.282 0.000 0.987 379 I CA -0.955 60.466 61.300 0.201 0.000 1.225 379 I CB 1.951 40.029 38.000 0.129 0.000 1.366 379 I HN 0.318 nan 8.210 nan 0.000 0.466 380 V N 6.298 126.416 119.914 0.340 0.000 2.350 380 V HA 0.745 4.866 4.120 0.003 0.000 0.285 380 V C 0.095 176.407 176.094 0.363 0.000 1.014 380 V CA -0.324 62.226 62.300 0.417 0.000 0.831 380 V CB 1.055 33.183 31.823 0.510 0.000 1.000 380 V HN 0.846 nan 8.190 nan 0.000 0.433 381 A N 3.579 126.486 122.820 0.145 0.000 2.479 381 A HA 1.093 5.414 4.320 0.003 0.000 0.296 381 A C 0.042 177.409 177.584 -0.362 0.000 1.121 381 A CA -0.112 51.799 52.037 -0.211 0.000 0.743 381 A CB 2.248 21.188 19.000 -0.100 0.000 1.323 381 A HN 1.471 nan 8.150 nan 0.000 0.415 382 G N -0.454 107.920 108.800 -0.710 0.000 2.321 382 G HA2 0.513 4.474 3.960 0.003 0.000 0.296 382 G HA3 0.513 4.474 3.960 0.003 0.000 0.296 382 G C -1.637 173.156 174.900 -0.178 0.000 1.287 382 G CA -0.756 44.159 45.100 -0.308 0.000 0.846 382 G HN 0.747 nan 8.290 nan 0.000 0.508 383 R N -0.797 119.668 120.500 -0.059 0.000 2.686 383 R HA 0.669 5.010 4.340 0.003 0.000 0.286 383 R C -1.232 175.039 176.300 -0.049 0.000 0.969 383 R CA -0.614 55.359 56.100 -0.212 0.000 0.898 383 R CB 2.332 32.331 30.300 -0.502 0.000 1.183 383 R HN 0.388 nan 8.270 nan 0.000 0.456 384 V N 5.135 125.024 119.914 -0.042 0.000 2.370 384 V HA 0.439 4.561 4.120 0.003 0.000 0.283 384 V C -0.028 176.033 176.094 -0.055 0.000 1.023 384 V CA -0.490 61.800 62.300 -0.017 0.000 0.857 384 V CB 1.299 33.143 31.823 0.035 0.000 0.985 384 V HN 0.598 nan 8.190 nan 0.000 0.443 385 V N 1.564 121.451 119.914 -0.045 0.000 3.160 385 V HA 0.844 4.965 4.120 0.003 0.000 0.310 385 V C -0.878 175.219 176.094 0.005 0.000 1.181 385 V CA -0.883 61.401 62.300 -0.026 0.000 1.047 385 V CB 2.336 34.133 31.823 -0.042 0.000 1.068 385 V HN 0.766 nan 8.190 nan 0.000 0.441 386 D N 0.282 120.703 120.400 0.035 0.000 2.478 386 D HA 0.298 4.939 4.640 0.003 0.000 0.263 386 D C 0.803 177.098 176.300 -0.008 0.000 1.153 386 D CA -0.377 53.654 54.000 0.052 0.000 1.038 386 D CB 1.137 42.015 40.800 0.129 0.000 1.120 386 D HN 0.641 nan 8.370 nan 0.000 0.564 387 Q N -1.112 118.636 119.800 -0.086 0.000 2.234 387 Q HA -0.179 4.162 4.340 0.003 0.000 0.206 387 Q C 1.112 176.957 176.000 -0.259 0.000 0.980 387 Q CA 1.377 57.047 55.803 -0.221 0.000 0.869 387 Q CB -0.367 28.173 28.738 -0.331 0.000 0.912 387 Q HN 0.544 nan 8.270 nan 0.000 0.436 388 Y N -0.796 119.493 120.300 -0.018 0.000 2.546 388 Y HA 0.130 4.682 4.550 0.003 0.000 0.287 388 Y C 1.645 177.532 175.900 -0.021 0.000 1.158 388 Y CA 0.621 58.708 58.100 -0.022 0.000 1.307 388 Y CB 0.326 38.773 38.460 -0.023 0.000 1.036 388 Y HN 0.212 nan 8.280 nan 0.000 0.532 389 G N 0.399 109.248 108.800 0.081 0.000 2.141 389 G HA2 -0.310 3.651 3.960 0.003 0.000 0.242 389 G HA3 -0.310 3.651 3.960 0.003 0.000 0.242 389 G C 0.301 175.227 174.900 0.044 0.000 0.982 389 G CA 0.044 45.169 45.100 0.041 0.000 0.662 389 G HN 0.329 nan 8.290 nan 0.000 0.527 390 K N 1.370 121.815 120.400 0.075 0.000 2.276 390 K HA 0.453 4.774 4.320 0.003 0.000 0.283 390 K C -2.108 174.507 176.600 0.025 0.000 1.044 390 K CA -1.831 54.486 56.287 0.049 0.000 0.944 390 K CB 1.118 33.659 32.500 0.068 0.000 1.012 390 K HN 0.049 nan 8.250 nan 0.000 0.472 391 P HA -0.020 nan 4.420 nan 0.000 0.269 391 P C -0.890 176.411 177.300 0.003 0.000 1.215 391 P CA -0.290 62.792 63.100 -0.029 0.000 0.780 391 P CB 0.617 32.290 31.700 -0.046 0.000 0.898 392 V N 4.102 124.017 119.914 0.001 0.000 2.266 392 V HA 0.248 4.370 4.120 0.003 0.000 0.271 392 V C -1.879 174.234 176.094 0.032 0.000 1.032 392 V CA -1.836 60.485 62.300 0.034 0.000 0.806 392 V CB 0.719 32.573 31.823 0.051 0.000 1.052 392 V HN 0.561 nan 8.190 nan 0.000 0.449 393 P HA 0.182 nan 4.420 nan 0.000 0.274 393 P C -0.035 177.295 177.300 0.050 0.000 1.231 393 P CA -0.147 62.975 63.100 0.037 0.000 0.790 393 P CB 0.349 32.069 31.700 0.033 0.000 0.951 394 N N -2.136 116.595 118.700 0.051 0.000 2.699 394 N HA -0.158 4.583 4.740 0.003 0.000 0.256 394 N C -0.328 175.242 175.510 0.100 0.000 0.993 394 N CA 0.662 53.751 53.050 0.064 0.000 0.759 394 N CB -1.358 37.159 38.487 0.051 0.000 0.906 394 N HN 0.465 nan 8.380 nan 0.000 0.541 395 T N 0.362 114.977 114.554 0.101 0.000 2.918 395 T HA 0.531 4.883 4.350 0.003 0.000 0.286 395 T C -0.560 174.219 174.700 0.133 0.000 1.026 395 T CA -0.740 61.442 62.100 0.137 0.000 1.031 395 T CB 1.138 70.069 68.868 0.106 0.000 1.046 395 T HN 0.206 nan 8.240 nan 0.000 0.479 396 L N 5.593 126.921 121.223 0.176 0.000 2.313 396 L HA 0.555 4.897 4.340 0.003 0.000 0.282 396 L C -0.977 175.928 176.870 0.058 0.000 1.092 396 L CA 0.018 54.911 54.840 0.089 0.000 0.831 396 L CB 0.522 42.543 42.059 -0.064 0.000 1.159 396 L HN 0.373 nan 8.230 nan 0.000 0.442 397 V N 5.199 125.146 119.914 0.055 0.000 2.350 397 V HA 0.489 4.611 4.120 0.003 0.000 0.285 397 V C -0.224 175.969 176.094 0.165 0.000 1.014 397 V CA -0.720 61.637 62.300 0.096 0.000 0.831 397 V CB 1.139 32.989 31.823 0.044 0.000 1.000 397 V HN 0.748 nan 8.190 nan 0.000 0.433 398 E N 5.201 125.447 120.200 0.077 0.000 2.212 398 E HA 0.816 5.168 4.350 0.003 0.000 0.268 398 E C -0.715 175.776 176.600 -0.181 0.000 0.902 398 E CA -0.832 55.587 56.400 0.032 0.000 0.779 398 E CB 2.425 32.172 29.700 0.079 0.000 1.172 398 E HN 0.762 nan 8.360 nan 0.000 0.409 399 M N 0.645 120.030 119.600 -0.358 0.000 2.484 399 M HA 0.736 5.217 4.480 0.003 0.000 0.289 399 M C -1.834 174.371 176.300 -0.157 0.000 1.206 399 M CA -0.701 54.219 55.300 -0.632 0.000 0.892 399 M CB 1.264 32.946 32.600 -1.529 0.000 1.712 399 M HN 0.571 nan 8.290 nan 0.000 0.462 400 W N 1.073 122.226 121.300 -0.245 0.000 3.167 400 W HA 0.872 5.534 4.660 0.003 0.000 0.324 400 W C -1.841 174.714 176.519 0.059 0.000 1.230 400 W CA -0.420 56.871 57.345 -0.090 0.000 1.184 400 W CB 0.969 30.395 29.460 -0.057 0.000 1.414 400 W HN 1.187 nan 8.180 nan 0.000 0.551 401 Q N 1.519 121.434 119.800 0.192 0.000 2.756 401 Q HA 0.712 5.053 4.340 0.003 0.000 0.295 401 Q C -1.319 174.658 176.000 -0.039 0.000 0.903 401 Q CA -1.109 54.741 55.803 0.078 0.000 0.768 401 Q CB 1.255 29.948 28.738 -0.076 0.000 1.472 401 Q HN 0.992 nan 8.270 nan 0.000 0.416 402 A N 1.185 123.621 122.820 -0.640 0.000 2.267 402 A HA 0.522 4.843 4.320 0.003 0.000 0.271 402 A C -0.051 177.389 177.584 -0.239 0.000 1.131 402 A CA 0.134 51.717 52.037 -0.757 0.000 0.818 402 A CB -0.121 18.207 19.000 -1.120 0.000 1.118 402 A HN 0.843 nan 8.150 nan 0.000 0.501 403 N N -0.989 117.596 118.700 -0.192 0.000 2.431 403 N HA 0.393 5.135 4.740 0.003 0.000 0.289 403 N C 0.883 176.202 175.510 -0.319 0.000 1.277 403 N CA 0.227 53.085 53.050 -0.320 0.000 0.972 403 N CB 0.012 38.382 38.487 -0.196 0.000 1.143 403 N HN 0.612 nan 8.380 nan 0.000 0.578 404 A N -1.347 121.260 122.820 -0.355 0.000 2.024 404 A HA 0.035 4.356 4.320 0.003 0.000 0.220 404 A C 1.804 179.307 177.584 -0.134 0.000 1.164 404 A CA 1.733 53.618 52.037 -0.253 0.000 0.643 404 A CB -1.454 17.398 19.000 -0.246 0.000 0.806 404 A HN 0.820 nan 8.150 nan 0.000 0.451 405 G N -2.434 106.320 108.800 -0.077 0.000 3.088 405 G HA2 0.380 4.342 3.960 0.003 0.000 0.217 405 G HA3 0.380 4.342 3.960 0.003 0.000 0.217 405 G C 1.082 176.080 174.900 0.163 0.000 1.159 405 G CA 0.477 45.594 45.100 0.028 0.000 0.760 405 G HN 1.608 nan 8.290 nan 0.000 0.550 406 G N -0.425 108.425 108.800 0.084 0.000 2.132 406 G HA2 -0.248 3.714 3.960 0.003 0.000 0.234 406 G HA3 -0.248 3.714 3.960 0.003 0.000 0.234 406 G C 0.315 175.409 174.900 0.323 0.000 0.989 406 G CA 0.232 45.436 45.100 0.174 0.000 0.676 406 G HN 0.675 nan 8.290 nan 0.000 0.522 407 R N -0.149 120.465 120.500 0.190 0.000 2.312 407 R HA 0.678 5.020 4.340 0.003 0.000 0.311 407 R C -0.613 175.749 176.300 0.103 0.000 1.004 407 R CA -0.888 55.367 56.100 0.258 0.000 0.902 407 R CB 0.196 30.598 30.300 0.169 0.000 1.073 407 R HN 0.148 nan 8.270 nan 0.000 0.457 408 Y N 2.293 122.713 120.300 0.199 0.000 2.361 408 Y HA 0.384 4.935 4.550 0.002 0.000 0.332 408 Y C 0.741 176.720 175.900 0.132 0.000 1.101 408 Y CA -0.510 57.665 58.100 0.126 0.000 1.137 408 Y CB 1.493 39.989 38.460 0.059 0.000 1.207 408 Y HN 0.408 nan 8.280 nan 0.000 0.463 409 R N 3.904 124.565 120.500 0.269 0.000 3.657 409 R HA 0.128 4.469 4.340 0.003 0.000 0.220 409 R C -1.306 175.096 176.300 0.169 0.000 1.548 409 R CA 0.099 56.286 56.100 0.146 0.000 1.465 409 R CB -0.537 29.763 30.300 -0.001 0.000 1.330 409 R HN 0.670 nan 8.270 nan 0.000 0.707 410 H N 1.879 121.005 119.070 0.094 0.000 2.947 410 H HA 0.096 4.654 4.556 0.003 0.000 0.354 410 H C 0.051 175.412 175.328 0.056 0.000 1.085 410 H CA -0.553 55.520 56.048 0.042 0.000 1.253 410 H CB 1.464 31.222 29.762 -0.006 0.000 1.757 410 H HN 0.364 nan 8.280 nan 0.000 0.523 411 K N 2.620 123.060 120.400 0.066 0.000 2.074 411 K HA -0.178 4.143 4.320 0.003 0.000 0.209 411 K C 0.993 177.731 176.600 0.230 0.000 1.048 411 K CA 2.099 58.456 56.287 0.116 0.000 0.926 411 K CB -0.060 32.449 32.500 0.015 0.000 0.713 411 K HN 0.473 nan 8.250 nan 0.000 0.444 412 N N 0.966 119.923 118.700 0.428 0.000 2.571 412 N HA -0.090 4.652 4.740 0.003 0.000 0.189 412 N C -0.269 175.343 175.510 0.171 0.000 1.154 412 N CA 0.120 53.304 53.050 0.224 0.000 0.907 412 N CB 0.002 38.569 38.487 0.133 0.000 0.977 412 N HN 0.194 nan 8.380 nan 0.000 0.449 413 D N 0.754 121.287 120.400 0.222 0.000 2.365 413 D HA 0.111 4.752 4.640 0.003 0.000 0.237 413 D C 0.456 176.900 176.300 0.239 0.000 1.190 413 D CA -0.268 53.890 54.000 0.263 0.000 0.867 413 D CB 0.512 41.521 40.800 0.350 0.000 1.050 413 D HN -0.124 nan 8.370 nan 0.000 0.491 414 R N 2.959 123.591 120.500 0.220 0.000 2.334 414 R HA 0.016 4.357 4.340 0.003 0.000 0.216 414 R C -0.079 176.334 176.300 0.187 0.000 0.905 414 R CA -0.418 55.781 56.100 0.165 0.000 1.064 414 R CB -0.789 29.582 30.300 0.119 0.000 1.046 414 R HN 0.477 nan 8.270 nan 0.000 0.508 415 Y N 2.945 123.296 120.300 0.086 0.000 2.712 415 Y HA -0.105 4.446 4.550 0.003 0.000 0.333 415 Y C 1.704 177.628 175.900 0.040 0.000 1.225 415 Y CA -0.503 57.606 58.100 0.014 0.000 1.499 415 Y CB 0.779 39.217 38.460 -0.036 0.000 1.288 415 Y HN 0.001 nan 8.280 nan 0.000 0.575 416 L N 3.813 124.825 121.223 -0.351 0.000 2.549 416 L HA 0.192 4.533 4.340 0.003 0.000 0.229 416 L C 0.541 177.129 176.870 -0.470 0.000 1.158 416 L CA 1.049 55.685 54.840 -0.340 0.000 0.842 416 L CB -1.700 40.248 42.059 -0.186 0.000 0.952 416 L HN 0.651 nan 8.230 nan 0.000 0.452 417 A N 2.766 125.095 122.820 -0.819 0.000 2.409 417 A HA 0.534 4.855 4.320 0.003 0.000 0.262 417 A C -2.088 175.396 177.584 -0.167 0.000 1.113 417 A CA -1.188 50.585 52.037 -0.439 0.000 0.790 417 A CB -0.419 18.337 19.000 -0.407 0.000 1.046 417 A HN 0.285 nan 8.150 nan 0.000 0.496 418 P HA 0.209 nan 4.420 nan 0.000 0.272 418 P C -0.348 176.951 177.300 -0.001 0.000 1.230 418 P CA -0.133 62.946 63.100 -0.035 0.000 0.788 418 P CB 0.647 32.328 31.700 -0.031 0.000 0.949 419 L N 1.240 122.476 121.223 0.023 0.000 2.453 419 L HA 0.218 4.559 4.340 0.003 0.000 0.261 419 L C 1.013 177.901 176.870 0.030 0.000 1.179 419 L CA 0.051 54.914 54.840 0.038 0.000 0.813 419 L CB 0.082 42.173 42.059 0.053 0.000 1.110 419 L HN 0.391 nan 8.230 nan 0.000 0.466 420 D N 2.316 122.737 120.400 0.034 0.000 2.381 420 D HA 0.205 4.847 4.640 0.003 0.000 0.235 420 D C -1.661 174.689 176.300 0.083 0.000 1.068 420 D CA -2.185 51.842 54.000 0.045 0.000 0.832 420 D CB 1.780 42.596 40.800 0.028 0.000 1.101 420 D HN 0.145 nan 8.370 nan 0.000 0.515 421 P HA -0.159 nan 4.420 nan 0.000 0.217 421 P C 0.060 177.546 177.300 0.309 0.000 1.148 421 P CA 1.143 64.358 63.100 0.190 0.000 0.834 421 P CB 0.287 32.064 31.700 0.130 0.000 0.783 422 N N -2.250 116.597 118.700 0.245 0.000 2.235 422 N HA 0.151 4.893 4.740 0.003 0.000 0.209 422 N C -0.451 175.257 175.510 0.330 0.000 1.122 422 N CA -0.236 53.010 53.050 0.326 0.000 0.845 422 N CB -0.042 38.567 38.487 0.203 0.000 1.004 422 N HN 0.084 nan 8.380 nan 0.000 0.499 423 F N -0.453 119.410 119.950 -0.145 0.000 2.518 423 F HA 0.582 5.111 4.527 0.003 0.000 0.323 423 F C 0.949 176.183 175.800 -0.942 0.000 1.129 423 F CA -0.959 56.830 58.000 -0.352 0.000 0.920 423 F CB 1.500 40.384 39.000 -0.192 0.000 1.160 423 F HN -0.086 nan 8.300 nan 0.000 0.440 424 G N 1.824 109.796 108.800 -1.379 0.000 2.599 424 G HA2 0.373 4.335 3.960 0.003 0.000 0.210 424 G HA3 0.373 4.335 3.960 0.003 0.000 0.210 424 G C 0.884 175.316 174.900 -0.779 0.000 1.177 424 G CA 0.254 44.690 45.100 -1.106 0.000 0.835 424 G HN 1.698 nan 8.290 nan 0.000 0.575 425 G N -1.227 106.963 108.800 -1.016 0.000 2.167 425 G HA2 0.011 3.973 3.960 0.003 0.000 0.194 425 G HA3 0.011 3.973 3.960 0.003 0.000 0.194 425 G C -0.301 174.493 174.900 -0.177 0.000 1.027 425 G CA -0.043 44.688 45.100 -0.616 0.000 0.717 425 G HN 1.066 nan 8.290 nan 0.000 0.501 426 V N -0.640 119.181 119.914 -0.155 0.000 2.709 426 V HA 0.985 5.107 4.120 0.003 0.000 0.308 426 V C 0.582 176.664 176.094 -0.019 0.000 1.062 426 V CA -0.053 62.230 62.300 -0.028 0.000 0.901 426 V CB 1.926 33.751 31.823 0.005 0.000 1.003 426 V HN 1.233 nan 8.190 nan 0.000 0.425 427 G N 3.163 111.949 108.800 -0.024 0.000 2.692 427 G HA2 0.865 4.826 3.960 0.003 0.000 0.291 427 G HA3 0.865 4.826 3.960 0.003 0.000 0.291 427 G C -1.439 173.586 174.900 0.207 0.000 1.423 427 G CA -0.993 44.179 45.100 0.121 0.000 0.843 427 G HN 0.928 nan 8.290 nan 0.000 0.486 428 R N -1.698 119.086 120.500 0.474 0.000 2.604 428 R HA 0.753 5.094 4.340 0.003 0.000 0.270 428 R C -1.530 174.883 176.300 0.188 0.000 1.052 428 R CA -0.836 55.478 56.100 0.356 0.000 0.902 428 R CB 1.359 31.799 30.300 0.234 0.000 1.233 428 R HN 0.919 nan 8.270 nan 0.000 0.455 429 C N 2.862 122.149 119.300 -0.023 0.000 2.985 429 C HA 0.627 5.088 4.460 0.003 0.000 0.332 429 C C -1.454 173.332 174.990 -0.340 0.000 1.164 429 C CA -0.770 58.025 59.018 -0.372 0.000 1.347 429 C CB 1.622 29.017 27.740 -0.574 0.000 1.764 429 C HN 0.916 nan 8.230 nan 0.000 0.489 430 L N 5.394 126.317 121.223 -0.501 0.000 2.275 430 L HA 0.589 4.930 4.340 0.003 0.000 0.288 430 L C 1.056 177.855 176.870 -0.118 0.000 1.046 430 L CA 0.654 55.337 54.840 -0.262 0.000 0.805 430 L CB 1.673 43.576 42.059 -0.259 0.000 1.193 430 L HN 0.953 nan 8.230 nan 0.000 0.426 431 T N 0.472 115.022 114.554 -0.008 0.000 2.903 431 T HA 0.262 4.614 4.350 0.003 0.000 0.314 431 T C 0.097 174.817 174.700 0.032 0.000 1.078 431 T CA -0.526 61.603 62.100 0.047 0.000 1.114 431 T CB 0.474 69.390 68.868 0.081 0.000 0.987 431 T HN 0.685 nan 8.240 nan 0.000 0.548 432 D N 0.815 121.250 120.400 0.059 0.000 2.478 432 D HA 0.237 4.879 4.640 0.003 0.000 0.274 432 D C 1.353 177.691 176.300 0.063 0.000 1.234 432 D CA -0.772 53.263 54.000 0.058 0.000 1.069 432 D CB -0.088 40.757 40.800 0.074 0.000 1.113 432 D HN 0.402 nan 8.370 nan 0.000 0.571 433 S N -1.188 114.550 115.700 0.062 0.000 2.420 433 S HA -0.158 4.313 4.470 0.003 0.000 0.237 433 S C 0.988 175.625 174.600 0.062 0.000 1.023 433 S CA 1.227 59.459 58.200 0.055 0.000 0.991 433 S CB -0.280 62.951 63.200 0.051 0.000 0.792 433 S HN 0.534 nan 8.310 nan 0.000 0.488 434 D N -0.415 120.045 120.400 0.101 0.000 2.363 434 D HA 0.244 4.885 4.640 0.003 0.000 0.214 434 D C 1.285 177.539 176.300 -0.078 0.000 1.093 434 D CA 0.531 54.590 54.000 0.098 0.000 0.837 434 D CB 0.522 41.518 40.800 0.325 0.000 0.948 434 D HN 0.477 nan 8.370 nan 0.000 0.507 435 G N 0.859 109.621 108.800 -0.064 0.000 2.176 435 G HA2 -0.294 3.668 3.960 0.003 0.000 0.253 435 G HA3 -0.294 3.668 3.960 0.003 0.000 0.253 435 G C 0.017 174.786 174.900 -0.217 0.000 0.979 435 G CA -0.026 44.987 45.100 -0.145 0.000 0.641 435 G HN 0.293 nan 8.290 nan 0.000 0.530 436 Y N 0.206 120.536 120.300 0.050 0.000 2.304 436 Y HA 0.585 5.136 4.550 0.002 0.000 0.327 436 Y C 0.678 176.621 175.900 0.071 0.000 1.209 436 Y CA -0.142 57.974 58.100 0.026 0.000 1.299 436 Y CB 0.660 39.097 38.460 -0.039 0.000 1.249 436 Y HN 0.443 nan 8.280 nan 0.000 0.519 437 Y N -0.967 119.420 120.300 0.145 0.000 2.609 437 Y HA 0.832 5.384 4.550 0.002 0.000 0.342 437 Y C -0.940 174.971 175.900 0.018 0.000 1.058 437 Y CA -1.500 56.603 58.100 0.005 0.000 1.055 437 Y CB 1.818 40.278 38.460 0.000 0.000 1.292 437 Y HN 0.488 nan 8.280 nan 0.000 0.476 438 S N 1.420 117.090 115.700 -0.050 0.000 2.535 438 S HA 0.776 5.247 4.470 0.003 0.000 0.272 438 S C -1.993 172.505 174.600 -0.169 0.000 1.149 438 S CA -0.704 57.466 58.200 -0.051 0.000 0.888 438 S CB 0.909 64.104 63.200 -0.009 0.000 1.110 438 S HN 0.623 nan 8.310 nan 0.000 0.463 439 F N 1.198 121.330 119.950 0.304 0.000 2.577 439 F HA 0.709 5.238 4.527 0.002 0.000 0.318 439 F C 0.422 176.308 175.800 0.143 0.000 1.065 439 F CA -0.769 57.364 58.000 0.221 0.000 0.929 439 F CB 2.067 41.194 39.000 0.212 0.000 1.237 439 F HN 0.679 nan 8.300 nan 0.000 0.468 440 R N 1.488 122.150 120.500 0.270 0.000 2.439 440 R HA 0.678 5.020 4.340 0.003 0.000 0.310 440 R C -1.084 175.324 176.300 0.181 0.000 0.955 440 R CA 0.052 56.252 56.100 0.166 0.000 0.853 440 R CB 1.901 32.239 30.300 0.063 0.000 1.171 440 R HN 0.914 nan 8.270 nan 0.000 0.449 441 T N 2.841 117.505 114.554 0.182 0.000 2.630 441 T HA 0.522 4.874 4.350 0.003 0.000 0.300 441 T C -1.500 173.266 174.700 0.111 0.000 1.261 441 T CA -0.527 61.693 62.100 0.201 0.000 1.060 441 T CB 0.713 69.711 68.868 0.216 0.000 1.670 441 T HN 0.491 nan 8.240 nan 0.000 0.473 442 I N 0.103 120.687 120.570 0.023 0.000 2.603 442 I HA 0.670 4.841 4.170 0.003 0.000 0.300 442 I C -0.225 175.782 176.117 -0.183 0.000 1.017 442 I CA -1.051 60.169 61.300 -0.134 0.000 1.098 442 I CB 1.371 39.197 38.000 -0.289 0.000 1.279 442 I HN 0.566 nan 8.210 nan 0.000 0.437 443 K N 5.637 125.905 120.400 -0.220 0.000 2.416 443 K HA 0.306 4.628 4.320 0.003 0.000 0.283 443 K C -2.252 174.127 176.600 -0.369 0.000 1.037 443 K CA -1.274 54.788 56.287 -0.374 0.000 0.995 443 K CB 0.467 32.657 32.500 -0.518 0.000 0.938 443 K HN 0.537 nan 8.250 nan 0.000 0.475 444 P HA 0.135 nan 4.420 nan 0.000 0.276 444 P C -0.452 176.687 177.300 -0.268 0.000 1.252 444 P CA -0.456 62.461 63.100 -0.305 0.000 0.802 444 P CB 1.009 32.533 31.700 -0.293 0.000 1.035 445 G N 0.819 109.508 108.800 -0.186 0.000 2.410 445 G HA2 0.553 4.515 3.960 0.003 0.000 0.330 445 G HA3 0.553 4.515 3.960 0.003 0.000 0.330 445 G C -2.597 172.317 174.900 0.024 0.000 1.142 445 G CA -1.636 43.421 45.100 -0.072 0.000 0.902 445 G HN 0.345 nan 8.290 nan 0.000 0.491 446 P HA 0.114 nan 4.420 nan 0.000 0.271 446 P C -1.449 176.076 177.300 0.376 0.000 1.244 446 P CA 0.005 63.256 63.100 0.252 0.000 0.793 446 P CB 0.621 32.475 31.700 0.256 0.000 0.984 447 Y N 0.977 121.419 120.300 0.238 0.000 2.401 447 Y HA 0.381 4.933 4.550 0.002 0.000 0.330 447 Y C -2.746 173.048 175.900 -0.176 0.000 1.071 447 Y CA -2.513 55.569 58.100 -0.030 0.000 1.049 447 Y CB 2.075 40.557 38.460 0.037 0.000 1.239 447 Y HN 0.229 nan 8.280 nan 0.000 0.437 448 P HA 0.166 nan 4.420 nan 0.000 0.275 448 P C -1.239 175.664 177.300 -0.661 0.000 1.228 448 P CA 0.319 62.607 63.100 -1.353 0.000 0.786 448 P CB 0.803 31.344 31.700 -1.933 0.000 0.927 449 W N 1.975 122.939 121.300 -0.560 0.000 3.296 449 W HA 0.373 5.034 4.660 0.002 0.000 0.314 449 W C -1.041 175.380 176.519 -0.163 0.000 1.238 449 W CA -1.211 56.000 57.345 -0.222 0.000 1.193 449 W CB 0.478 29.983 29.460 0.074 0.000 1.383 449 W HN 0.244 nan 8.180 nan 0.000 0.545 450 R N 3.067 123.489 120.500 -0.129 0.000 2.609 450 R HA 0.098 4.440 4.340 0.003 0.000 0.271 450 R C -0.214 175.857 176.300 -0.382 0.000 1.403 450 R CA 0.244 56.200 56.100 -0.240 0.000 1.138 450 R CB -0.001 30.238 30.300 -0.101 0.000 1.142 450 R HN 0.543 nan 8.270 nan 0.000 0.559 451 N N 1.099 119.392 118.700 -0.678 0.000 2.927 451 N HA 0.160 4.902 4.740 0.003 0.000 0.156 451 N C 0.432 175.695 175.510 -0.412 0.000 1.474 451 N CA 0.258 52.878 53.050 -0.716 0.000 1.124 451 N CB 0.276 37.878 38.487 -1.476 0.000 1.132 451 N HN 0.367 nan 8.380 nan 0.000 0.444 452 G N -0.350 108.210 108.800 -0.401 0.000 2.547 452 G HA2 0.333 4.294 3.960 0.003 0.000 0.291 452 G HA3 0.333 4.294 3.960 0.003 0.000 0.291 452 G C -1.819 172.952 174.900 -0.214 0.000 1.211 452 G CA -0.792 44.178 45.100 -0.217 0.000 0.950 452 G HN 0.335 nan 8.290 nan 0.000 0.504 453 P HA -0.038 nan 4.420 nan 0.000 0.222 453 P C 0.561 177.809 177.300 -0.087 0.000 1.147 453 P CA 1.090 64.129 63.100 -0.102 0.000 0.790 453 P CB 0.345 32.011 31.700 -0.056 0.000 0.780 454 N N -0.540 118.124 118.700 -0.060 0.000 2.646 454 N HA 0.074 4.815 4.740 0.003 0.000 0.296 454 N C -1.374 174.188 175.510 0.087 0.000 1.886 454 N CA -0.203 52.871 53.050 0.039 0.000 0.855 454 N CB -0.255 38.315 38.487 0.138 0.000 1.336 454 N HN -0.267 nan 8.380 nan 0.000 0.496 455 D N 0.292 120.608 120.400 -0.139 0.000 2.256 455 D HA 0.309 4.950 4.640 0.003 0.000 0.250 455 D C -0.673 175.614 176.300 -0.022 0.000 1.093 455 D CA 0.369 54.320 54.000 -0.082 0.000 0.882 455 D CB 0.557 41.104 40.800 -0.420 0.000 1.185 455 D HN 0.231 nan 8.370 nan 0.000 0.437 456 W N 2.168 123.617 121.300 0.249 0.000 2.900 456 W HA 0.311 4.973 4.660 0.003 0.000 0.336 456 W C 0.119 176.809 176.519 0.285 0.000 1.064 456 W CA -0.897 56.609 57.345 0.268 0.000 1.237 456 W CB 1.109 30.634 29.460 0.108 0.000 1.391 456 W HN -0.093 nan 8.180 nan 0.000 0.468 457 R N 3.377 124.139 120.500 0.436 0.000 2.490 457 R HA 0.316 4.657 4.340 0.003 0.000 0.280 457 R C -2.147 174.332 176.300 0.298 0.000 1.077 457 R CA -1.985 54.241 56.100 0.210 0.000 1.065 457 R CB -0.055 30.314 30.300 0.114 0.000 1.003 457 R HN 0.131 nan 8.270 nan 0.000 0.470 458 P HA 0.057 nan 4.420 nan 0.000 0.272 458 P C -0.671 176.840 177.300 0.352 0.000 1.240 458 P CA -0.409 62.822 63.100 0.220 0.000 0.791 458 P CB 0.417 32.191 31.700 0.123 0.000 0.978 459 A N 2.200 125.165 122.820 0.242 0.000 2.524 459 A HA 0.326 4.647 4.320 0.003 0.000 0.250 459 A C 0.489 178.281 177.584 0.347 0.000 1.078 459 A CA 0.427 52.553 52.037 0.148 0.000 0.761 459 A CB -0.838 18.136 19.000 -0.043 0.000 1.012 459 A HN 0.810 nan 8.150 nan 0.000 0.500 460 H N 0.021 119.145 119.070 0.089 0.000 3.037 460 H HA 0.616 5.173 4.556 0.002 0.000 0.355 460 H C -1.892 173.285 175.328 -0.251 0.000 1.263 460 H CA -1.143 54.813 56.048 -0.153 0.000 1.129 460 H CB 0.963 30.489 29.762 -0.393 0.000 1.861 460 H HN 0.431 nan 8.280 nan 0.000 0.546 461 I N 2.638 123.007 120.570 -0.336 0.000 2.406 461 I HA 0.171 4.343 4.170 0.003 0.000 0.290 461 I C 0.112 175.972 176.117 -0.428 0.000 0.999 461 I CA -0.690 60.416 61.300 -0.322 0.000 1.124 461 I CB 1.445 39.348 38.000 -0.161 0.000 1.289 461 I HN 0.428 nan 8.210 nan 0.000 0.441 462 H N 5.886 124.606 119.070 -0.584 0.000 2.683 462 H HA 0.300 4.858 4.556 0.003 0.000 0.339 462 H C -1.041 173.797 175.328 -0.816 0.000 1.081 462 H CA 0.505 56.001 56.048 -0.920 0.000 1.432 462 H CB 1.008 29.468 29.762 -2.169 0.000 1.462 462 H HN 0.297 nan 8.280 nan 0.000 0.557 463 F N -0.062 119.581 119.950 -0.511 0.000 2.577 463 F HA 0.466 4.995 4.527 0.003 0.000 0.318 463 F C 0.555 176.336 175.800 -0.032 0.000 1.065 463 F CA -0.678 57.178 58.000 -0.239 0.000 0.929 463 F CB 2.438 41.369 39.000 -0.114 0.000 1.237 463 F HN 0.545 nan 8.300 nan 0.000 0.468 464 G N 2.579 111.521 108.800 0.236 0.000 2.666 464 G HA2 0.688 4.649 3.960 0.003 0.000 0.303 464 G HA3 0.688 4.649 3.960 0.003 0.000 0.303 464 G C -1.927 173.074 174.900 0.169 0.000 1.412 464 G CA -0.493 44.745 45.100 0.229 0.000 0.979 464 G HN 0.382 nan 8.290 nan 0.000 0.507 465 I N 1.662 122.318 120.570 0.143 0.000 2.499 465 I HA 0.302 4.474 4.170 0.003 0.000 0.288 465 I C 1.187 177.362 176.117 0.098 0.000 1.048 465 I CA -0.671 60.696 61.300 0.113 0.000 1.062 465 I CB 2.142 40.203 38.000 0.101 0.000 1.238 465 I HN 0.551 nan 8.210 nan 0.000 0.426 466 S N 4.208 119.974 115.700 0.111 0.000 2.325 466 S HA 0.450 4.921 4.470 0.003 0.000 0.214 466 S C 1.127 175.787 174.600 0.100 0.000 1.031 466 S CA 0.567 58.855 58.200 0.146 0.000 0.972 466 S CB -0.693 62.677 63.200 0.284 0.000 0.908 466 S HN 1.565 nan 8.310 nan 0.000 0.453 467 G N 1.719 110.580 108.800 0.102 0.000 2.760 467 G HA2 -0.127 3.835 3.960 0.003 0.000 0.246 467 G HA3 -0.127 3.835 3.960 0.003 0.000 0.246 467 G C -1.984 172.953 174.900 0.062 0.000 1.359 467 G CA -0.223 44.918 45.100 0.068 0.000 0.861 467 G HN 0.412 nan 8.290 nan 0.000 0.541 468 P HA 0.120 nan 4.420 nan 0.000 0.229 468 P C 0.800 178.097 177.300 -0.005 0.000 1.160 468 P CA 1.958 65.103 63.100 0.075 0.000 0.777 468 P CB 0.073 31.891 31.700 0.197 0.000 0.814 469 S N -1.323 114.288 115.700 -0.148 0.000 2.643 469 S HA 0.350 4.821 4.470 0.003 0.000 0.270 469 S C 0.899 175.386 174.600 -0.188 0.000 1.166 469 S CA -0.667 57.414 58.200 -0.198 0.000 0.815 469 S CB 0.251 63.233 63.200 -0.363 0.000 1.139 469 S HN -0.028 nan 8.310 nan 0.000 0.472 470 I N -1.137 119.352 120.570 -0.136 0.000 2.614 470 I HA 0.211 4.382 4.170 0.003 0.000 0.258 470 I C 2.122 178.162 176.117 -0.128 0.000 1.189 470 I CA 1.221 62.468 61.300 -0.088 0.000 1.462 470 I CB -0.621 37.352 38.000 -0.044 0.000 1.092 470 I HN 0.673 nan 8.210 nan 0.000 0.442 471 A N 1.734 124.414 122.820 -0.233 0.000 1.968 471 A HA -0.117 4.205 4.320 0.003 0.000 0.217 471 A C 2.426 179.852 177.584 -0.265 0.000 1.169 471 A CA 1.977 53.861 52.037 -0.255 0.000 0.638 471 A CB -1.102 17.685 19.000 -0.355 0.000 0.812 471 A HN 0.635 nan 8.150 nan 0.000 0.446 472 T N -2.485 111.867 114.554 -0.336 0.000 3.057 472 T HA 0.127 4.478 4.350 0.003 0.000 0.254 472 T C 0.860 175.519 174.700 -0.069 0.000 1.094 472 T CA 0.491 62.474 62.100 -0.194 0.000 1.088 472 T CB -0.352 68.391 68.868 -0.208 0.000 0.934 472 T HN 0.317 nan 8.240 nan 0.000 0.497 473 K N 1.643 122.009 120.400 -0.057 0.000 2.484 473 K HA 0.334 4.656 4.320 0.003 0.000 0.280 473 K C -0.801 175.811 176.600 0.019 0.000 1.013 473 K CA -0.333 55.957 56.287 0.005 0.000 1.029 473 K CB 0.026 32.539 32.500 0.022 0.000 0.902 473 K HN 0.339 nan 8.250 nan 0.000 0.481 474 L N 5.037 126.292 121.223 0.055 0.000 2.434 474 L HA 0.585 4.927 4.340 0.003 0.000 0.260 474 L C -1.572 175.362 176.870 0.107 0.000 0.983 474 L CA -0.596 54.287 54.840 0.071 0.000 0.820 474 L CB 1.769 43.879 42.059 0.084 0.000 1.361 474 L HN 0.797 nan 8.230 nan 0.000 0.410 475 I N 3.047 123.685 120.570 0.113 0.000 2.465 475 I HA 0.596 4.768 4.170 0.003 0.000 0.291 475 I C -0.206 175.984 176.117 0.121 0.000 1.014 475 I CA -0.160 61.231 61.300 0.151 0.000 1.093 475 I CB 2.096 40.210 38.000 0.190 0.000 1.267 475 I HN 0.701 nan 8.210 nan 0.000 0.431 476 T N 4.541 119.157 114.554 0.104 0.000 2.590 476 T HA 0.528 4.880 4.350 0.003 0.000 0.282 476 T C -1.728 172.916 174.700 -0.093 0.000 0.989 476 T CA -0.422 61.698 62.100 0.033 0.000 1.091 476 T CB 1.830 70.737 68.868 0.065 0.000 1.460 476 T HN 0.605 nan 8.240 nan 0.000 0.499 477 Q N 0.899 120.548 119.800 -0.253 0.000 2.345 477 Q HA 0.549 4.891 4.340 0.003 0.000 0.275 477 Q C -1.501 173.990 176.000 -0.849 0.000 1.063 477 Q CA -0.666 54.778 55.803 -0.598 0.000 0.819 477 Q CB 2.963 31.212 28.738 -0.815 0.000 1.356 477 Q HN 0.646 nan 8.270 nan 0.000 0.418 478 L N 2.167 122.768 121.223 -1.035 0.000 2.309 478 L HA 0.571 4.912 4.340 0.003 0.000 0.282 478 L C -1.621 174.518 176.870 -1.217 0.000 1.036 478 L CA -0.486 53.546 54.840 -1.347 0.000 0.806 478 L CB 0.567 41.647 42.059 -1.631 0.000 1.220 478 L HN 0.627 nan 8.230 nan 0.000 0.429 479 Y N 3.268 123.208 120.300 -0.600 0.000 2.621 479 Y HA 0.533 5.084 4.550 0.003 0.000 0.334 479 Y C -0.655 174.905 175.900 -0.567 0.000 1.074 479 Y CA -0.657 57.208 58.100 -0.393 0.000 1.149 479 Y CB 1.546 39.896 38.460 -0.185 0.000 1.302 479 Y HN 0.368 nan 8.280 nan 0.000 0.501 480 F N 0.247 120.190 119.950 -0.011 0.000 2.443 480 F HA 0.279 4.808 4.527 0.002 0.000 0.335 480 F C 0.422 176.238 175.800 0.027 0.000 1.104 480 F CA -1.157 56.779 58.000 -0.105 0.000 1.013 480 F CB 1.210 40.053 39.000 -0.262 0.000 1.136 480 F HN 0.419 nan 8.300 nan 0.000 0.470 481 E N 1.685 122.047 120.200 0.271 0.000 2.652 481 E HA 0.169 4.520 4.350 0.003 0.000 0.255 481 E C 1.148 177.860 176.600 0.186 0.000 0.952 481 E CA 1.263 57.798 56.400 0.225 0.000 0.947 481 E CB 0.155 30.024 29.700 0.282 0.000 0.912 481 E HN 0.942 nan 8.360 nan 0.000 0.489 482 G N 4.216 113.086 108.800 0.116 0.000 2.225 482 G HA2 -0.298 3.664 3.960 0.003 0.000 0.254 482 G HA3 -0.298 3.664 3.960 0.003 0.000 0.254 482 G C 0.141 175.076 174.900 0.057 0.000 0.988 482 G CA 0.151 45.298 45.100 0.078 0.000 0.625 482 G HN 0.716 nan 8.290 nan 0.000 0.527 483 D N 1.881 122.326 120.400 0.075 0.000 2.502 483 D HA 0.189 4.830 4.640 0.003 0.000 0.249 483 D C 0.055 176.364 176.300 0.015 0.000 1.188 483 D CA -0.683 53.348 54.000 0.051 0.000 0.890 483 D CB 1.175 42.029 40.800 0.091 0.000 1.140 483 D HN 0.278 nan 8.370 nan 0.000 0.505 484 P HA -0.070 nan 4.420 nan 0.000 0.233 484 P C 1.655 178.943 177.300 -0.019 0.000 1.167 484 P CA 0.398 63.490 63.100 -0.014 0.000 0.770 484 P CB 0.376 32.063 31.700 -0.021 0.000 0.837 485 L N -0.951 120.266 121.223 -0.010 0.000 2.313 485 L HA -0.043 4.298 4.340 0.003 0.000 0.214 485 L C 2.587 179.436 176.870 -0.034 0.000 1.119 485 L CA 0.508 55.351 54.840 0.005 0.000 0.809 485 L CB -0.649 41.442 42.059 0.053 0.000 0.933 485 L HN -0.147 nan 8.230 nan 0.000 0.449 486 I N 0.720 121.242 120.570 -0.080 0.000 2.087 486 I HA -0.275 3.896 4.170 0.003 0.000 0.240 486 I C -0.378 175.641 176.117 -0.164 0.000 1.054 486 I CA 1.732 62.920 61.300 -0.186 0.000 1.311 486 I CB -1.649 36.230 38.000 -0.201 0.000 1.024 486 I HN 0.247 nan 8.210 nan 0.000 0.402 487 P HA -0.092 nan 4.420 nan 0.000 0.230 487 P C 1.400 178.671 177.300 -0.047 0.000 1.158 487 P CA 1.436 64.493 63.100 -0.072 0.000 0.769 487 P CB -0.074 31.598 31.700 -0.046 0.000 0.807 488 M N -2.337 117.246 119.600 -0.028 0.000 2.441 488 M HA 0.087 4.568 4.480 0.003 0.000 0.244 488 M C 0.673 176.992 176.300 0.033 0.000 1.122 488 M CA -0.048 55.258 55.300 0.010 0.000 1.041 488 M CB -0.104 32.517 32.600 0.035 0.000 1.438 488 M HN -0.113 nan 8.290 nan 0.000 0.484 489 C N 3.550 122.850 119.300 -0.001 0.000 2.482 489 C HA 0.225 4.687 4.460 0.003 0.000 0.378 489 C C -1.104 173.891 174.990 0.008 0.000 1.284 489 C CA -1.516 57.517 59.018 0.024 0.000 1.826 489 C CB 0.337 28.037 27.740 -0.067 0.000 2.473 489 C HN 0.245 nan 8.230 nan 0.000 0.562 490 P HA -0.062 nan 4.420 nan 0.000 0.218 490 P C 1.436 178.746 177.300 0.017 0.000 1.149 490 P CA 1.441 64.598 63.100 0.096 0.000 0.817 490 P CB 0.055 31.866 31.700 0.185 0.000 0.785 491 I N -1.301 119.210 120.570 -0.098 0.000 2.286 491 I HA -0.169 4.003 4.170 0.003 0.000 0.245 491 I C 2.145 178.151 176.117 -0.185 0.000 1.104 491 I CA 1.110 62.217 61.300 -0.321 0.000 1.397 491 I CB -0.516 37.150 38.000 -0.556 0.000 1.072 491 I HN -0.182 nan 8.210 nan 0.000 0.417 492 V N 0.956 120.754 119.914 -0.194 0.000 2.295 492 V HA -0.284 3.837 4.120 0.003 0.000 0.246 492 V C 2.108 178.119 176.094 -0.138 0.000 1.049 492 V CA 1.807 63.973 62.300 -0.223 0.000 1.024 492 V CB -0.661 30.935 31.823 -0.380 0.000 0.648 492 V HN 0.382 nan 8.190 nan 0.000 0.447 493 K N 0.918 121.260 120.400 -0.097 0.000 2.574 493 K HA -0.071 4.251 4.320 0.003 0.000 0.193 493 K C 2.155 178.738 176.600 -0.028 0.000 1.035 493 K CA 1.074 57.326 56.287 -0.058 0.000 0.982 493 K CB -0.235 32.246 32.500 -0.033 0.000 0.795 493 K HN 0.671 nan 8.250 nan 0.000 0.491 494 S N 0.755 116.442 115.700 -0.021 0.000 2.419 494 S HA -0.087 4.385 4.470 0.003 0.000 0.233 494 S C 0.921 175.516 174.600 -0.008 0.000 1.016 494 S CA 0.429 58.644 58.200 0.025 0.000 0.974 494 S CB -0.359 62.879 63.200 0.062 0.000 0.786 494 S HN 0.166 nan 8.310 nan 0.000 0.492 495 I N 2.067 122.602 120.570 -0.059 0.000 2.379 495 I HA 0.270 4.442 4.170 0.003 0.000 0.290 495 I C 1.450 177.500 176.117 -0.113 0.000 1.063 495 I CA -0.204 61.026 61.300 -0.116 0.000 1.351 495 I CB 1.165 39.049 38.000 -0.194 0.000 1.410 495 I HN 0.252 nan 8.210 nan 0.000 0.505 496 A N 5.497 128.262 122.820 -0.092 0.000 1.968 496 A HA -0.130 4.191 4.320 0.003 0.000 0.217 496 A C 1.116 178.650 177.584 -0.082 0.000 1.169 496 A CA 0.818 52.818 52.037 -0.062 0.000 0.638 496 A CB -0.378 18.610 19.000 -0.019 0.000 0.812 496 A HN 0.825 nan 8.150 nan 0.000 0.446 497 N N 0.347 118.958 118.700 -0.148 0.000 2.414 497 N HA 0.209 4.950 4.740 0.003 0.000 0.256 497 N C -1.705 173.684 175.510 -0.202 0.000 1.029 497 N CA -1.821 51.141 53.050 -0.147 0.000 0.948 497 N CB 1.515 39.932 38.487 -0.117 0.000 1.102 497 N HN -0.016 nan 8.380 nan 0.000 0.496 498 P HA -0.194 nan 4.420 nan 0.000 0.217 498 P C 0.291 177.538 177.300 -0.088 0.000 1.148 498 P CA 1.447 64.495 63.100 -0.087 0.000 0.828 498 P CB 0.333 32.010 31.700 -0.038 0.000 0.783 499 E N -0.023 120.143 120.200 -0.057 0.000 2.150 499 E HA -0.065 4.287 4.350 0.003 0.000 0.193 499 E C 2.310 178.846 176.600 -0.106 0.000 0.985 499 E CA 1.144 57.562 56.400 0.029 0.000 0.814 499 E CB -0.571 29.261 29.700 0.219 0.000 0.752 499 E HN 0.213 nan 8.360 nan 0.000 0.466 500 A N 0.614 123.092 122.820 -0.570 0.000 1.898 500 A HA -0.135 4.187 4.320 0.003 0.000 0.216 500 A C 2.446 179.793 177.584 -0.395 0.000 1.181 500 A CA 1.072 52.514 52.037 -0.991 0.000 0.620 500 A CB -0.670 17.314 19.000 -1.694 0.000 0.819 500 A HN 0.129 nan 8.150 nan 0.000 0.442 501 V N 0.354 120.102 119.914 -0.278 0.000 2.324 501 V HA -0.335 3.787 4.120 0.003 0.000 0.250 501 V C 2.723 178.785 176.094 -0.052 0.000 1.060 501 V CA 2.174 64.388 62.300 -0.144 0.000 1.042 501 V CB -0.883 30.856 31.823 -0.139 0.000 0.650 501 V HN 0.551 nan 8.190 nan 0.000 0.450 502 Q N -0.217 119.561 119.800 -0.036 0.000 2.152 502 Q HA -0.267 4.074 4.340 0.003 0.000 0.206 502 Q C 2.266 178.302 176.000 0.059 0.000 0.985 502 Q CA 1.710 57.526 55.803 0.022 0.000 0.863 502 Q CB -0.479 28.280 28.738 0.035 0.000 0.904 502 Q HN 0.702 nan 8.270 nan 0.000 0.422 503 Q N -0.230 119.605 119.800 0.057 0.000 2.291 503 Q HA -0.049 4.292 4.340 0.003 0.000 0.206 503 Q C 1.675 177.758 176.000 0.138 0.000 0.976 503 Q CA 0.594 56.445 55.803 0.081 0.000 0.875 503 Q CB 0.110 28.905 28.738 0.094 0.000 0.927 503 Q HN 0.385 nan 8.270 nan 0.000 0.450 504 L N 0.164 121.482 121.223 0.158 0.000 2.607 504 L HA 0.210 4.552 4.340 0.003 0.000 0.228 504 L C 0.411 177.383 176.870 0.171 0.000 1.123 504 L CA -0.128 54.856 54.840 0.240 0.000 0.890 504 L CB 0.346 42.527 42.059 0.204 0.000 1.103 504 L HN 0.075 nan 8.230 nan 0.000 0.468 505 I N 0.936 121.602 120.570 0.159 0.000 2.304 505 I HA 0.281 4.452 4.170 0.003 0.000 0.291 505 I C 0.643 176.827 176.117 0.111 0.000 1.018 505 I CA -0.347 61.007 61.300 0.089 0.000 1.260 505 I CB 1.394 39.448 38.000 0.090 0.000 1.390 505 I HN -0.034 nan 8.210 nan 0.000 0.475 506 A N 7.944 130.751 122.820 -0.022 0.000 2.388 506 A HA 0.456 4.778 4.320 0.003 0.000 0.257 506 A C -0.161 177.578 177.584 0.259 0.000 1.095 506 A CA -0.472 51.621 52.037 0.094 0.000 0.791 506 A CB 0.344 19.259 19.000 -0.141 0.000 1.029 506 A HN 0.571 nan 8.150 nan 0.000 0.489 507 K N 1.953 122.515 120.400 0.271 0.000 2.182 507 K HA 0.358 4.679 4.320 0.003 0.000 0.262 507 K C -0.643 176.000 176.600 0.071 0.000 0.957 507 K CA -0.881 55.526 56.287 0.200 0.000 0.842 507 K CB 1.848 34.411 32.500 0.105 0.000 1.099 507 K HN 0.588 nan 8.250 nan 0.000 0.438 508 L N 2.221 123.395 121.223 -0.082 0.000 2.540 508 L HA -0.035 4.306 4.340 0.003 0.000 0.276 508 L C -0.186 176.539 176.870 -0.242 0.000 1.212 508 L CA 0.903 55.465 54.840 -0.464 0.000 0.893 508 L CB 0.018 41.911 42.059 -0.276 0.000 1.138 508 L HN 0.541 nan 8.230 nan 0.000 0.491 509 D N 4.936 125.169 120.400 -0.278 0.000 2.404 509 D HA 0.179 4.821 4.640 0.003 0.000 0.267 509 D C 0.775 177.008 176.300 -0.112 0.000 1.194 509 D CA -0.379 53.545 54.000 -0.127 0.000 0.910 509 D CB 0.675 41.434 40.800 -0.067 0.000 1.090 509 D HN 0.490 nan 8.370 nan 0.000 0.511 510 M N 1.205 120.750 119.600 -0.092 0.000 2.279 510 M HA -0.091 4.391 4.480 0.003 0.000 0.264 510 M C 1.194 177.466 176.300 -0.046 0.000 1.062 510 M CA 0.744 56.003 55.300 -0.067 0.000 1.099 510 M CB -0.639 31.930 32.600 -0.052 0.000 1.394 510 M HN 0.353 nan 8.290 nan 0.000 0.426 511 N N 0.650 119.326 118.700 -0.041 0.000 2.309 511 N HA -0.137 4.605 4.740 0.003 0.000 0.182 511 N C 1.265 176.755 175.510 -0.032 0.000 1.018 511 N CA 1.016 54.047 53.050 -0.032 0.000 0.876 511 N CB -0.388 38.081 38.487 -0.029 0.000 0.972 511 N HN 0.381 nan 8.380 nan 0.000 0.434 512 N N 0.388 119.068 118.700 -0.034 0.000 2.325 512 N HA 0.137 4.879 4.740 0.003 0.000 0.182 512 N C -0.078 175.422 175.510 -0.017 0.000 1.088 512 N CA -0.125 52.908 53.050 -0.027 0.000 0.879 512 N CB 0.213 38.686 38.487 -0.023 0.000 0.983 512 N HN 0.139 nan 8.380 nan 0.000 0.471 513 A N 0.263 123.070 122.820 -0.022 0.000 2.406 513 A HA 0.272 4.594 4.320 0.003 0.000 0.243 513 A C -0.112 177.468 177.584 -0.007 0.000 1.082 513 A CA -0.070 51.960 52.037 -0.012 0.000 0.786 513 A CB 0.099 19.084 19.000 -0.024 0.000 1.029 513 A HN 0.245 nan 8.150 nan 0.000 0.495 514 N N 1.539 120.240 118.700 0.002 0.000 2.501 514 N HA 0.417 5.158 4.740 0.003 0.000 0.245 514 N C -2.889 172.621 175.510 0.001 0.000 0.974 514 N CA -1.476 51.575 53.050 0.003 0.000 0.941 514 N CB 1.179 39.671 38.487 0.009 0.000 1.122 514 N HN 0.274 nan 8.380 nan 0.000 0.507 515 P HA 0.054 nan 4.420 nan 0.000 0.266 515 P C 0.432 177.732 177.300 -0.001 0.000 1.195 515 P CA 0.061 63.159 63.100 -0.004 0.000 0.768 515 P CB 0.436 32.133 31.700 -0.005 0.000 0.838 516 M N -0.801 118.798 119.600 -0.002 0.000 2.856 516 M HA -0.241 4.241 4.480 0.003 0.000 0.189 516 M C 0.214 176.515 176.300 0.001 0.000 0.612 516 M CA 1.317 56.617 55.300 -0.001 0.000 0.673 516 M CB -2.266 30.334 32.600 -0.001 0.000 2.440 516 M HN 0.484 nan 8.290 nan 0.000 0.437 517 D N -0.304 120.098 120.400 0.003 0.000 3.093 517 D HA 0.287 4.929 4.640 0.003 0.000 0.206 517 D C 0.154 176.461 176.300 0.011 0.000 1.512 517 D CA 1.641 55.645 54.000 0.007 0.000 1.420 517 D CB 0.818 41.623 40.800 0.009 0.000 1.166 517 D HN 0.592 nan 8.370 nan 0.000 0.285 518 C N 0.623 119.932 119.300 0.016 0.000 3.239 518 C HA 0.770 5.231 4.460 0.003 0.000 0.317 518 C C -0.037 174.968 174.990 0.026 0.000 1.310 518 C CA -1.272 57.762 59.018 0.027 0.000 1.371 518 C CB 0.373 28.138 27.740 0.042 0.000 1.714 518 C HN 0.341 nan 8.230 nan 0.000 0.473 519 L N 1.631 122.877 121.223 0.037 0.000 2.488 519 L HA 0.815 5.157 4.340 0.003 0.000 0.249 519 L C 0.659 177.556 176.870 0.045 0.000 1.151 519 L CA -0.080 54.769 54.840 0.015 0.000 0.806 519 L CB 1.198 43.269 42.059 0.019 0.000 1.261 519 L HN 1.107 nan 8.230 nan 0.000 0.484 520 A N -0.097 122.709 122.820 -0.024 0.000 2.549 520 A HA 0.708 5.029 4.320 0.003 0.000 0.297 520 A C -1.957 175.539 177.584 -0.147 0.000 1.061 520 A CA -0.351 51.702 52.037 0.026 0.000 0.690 520 A CB 1.241 20.253 19.000 0.021 0.000 1.287 520 A HN 0.465 nan 8.150 nan 0.000 0.402 521 Y N -0.055 120.322 120.300 0.128 0.000 2.485 521 Y HA 0.721 5.272 4.550 0.002 0.000 0.345 521 Y C 0.297 176.266 175.900 0.116 0.000 0.998 521 Y CA -0.433 57.746 58.100 0.133 0.000 1.059 521 Y CB 2.270 40.833 38.460 0.172 0.000 1.234 521 Y HN 0.787 nan 8.280 nan 0.000 0.461 522 R N 2.607 123.242 120.500 0.225 0.000 2.387 522 R HA 0.575 4.916 4.340 0.003 0.000 0.314 522 R C -2.284 174.180 176.300 0.273 0.000 0.958 522 R CA -0.457 55.751 56.100 0.180 0.000 0.846 522 R CB 0.526 30.885 30.300 0.099 0.000 1.147 522 R HN 0.559 nan 8.270 nan 0.000 0.447 523 F N 4.329 124.312 119.950 0.055 0.000 2.659 523 F HA 0.406 4.934 4.527 0.002 0.000 0.342 523 F C -1.372 174.475 175.800 0.077 0.000 1.168 523 F CA -0.921 57.094 58.000 0.024 0.000 1.003 523 F CB 1.263 40.227 39.000 -0.059 0.000 1.267 523 F HN 0.547 nan 8.300 nan 0.000 0.463 524 D N 6.501 126.733 120.400 -0.280 0.000 2.210 524 D HA 0.489 5.131 4.640 0.003 0.000 0.249 524 D C -0.200 175.769 176.300 -0.550 0.000 1.062 524 D CA 0.188 54.026 54.000 -0.270 0.000 0.891 524 D CB 2.293 43.014 40.800 -0.132 0.000 1.186 524 D HN 0.418 nan 8.370 nan 0.000 0.432 525 I N 1.008 121.362 120.570 -0.360 0.000 2.474 525 I HA 0.299 4.471 4.170 0.003 0.000 0.294 525 I C -0.540 175.486 176.117 -0.152 0.000 1.005 525 I CA -1.006 60.093 61.300 -0.335 0.000 1.113 525 I CB 2.188 40.032 38.000 -0.260 0.000 1.289 525 I HN -0.090 nan 8.210 nan 0.000 0.436 526 V N 6.794 126.644 119.914 -0.108 0.000 2.378 526 V HA 0.442 4.564 4.120 0.003 0.000 0.288 526 V C 0.034 176.127 176.094 -0.002 0.000 1.016 526 V CA -0.524 61.746 62.300 -0.049 0.000 0.840 526 V CB 1.464 33.257 31.823 -0.049 0.000 0.994 526 V HN 0.481 nan 8.190 nan 0.000 0.431 527 L N 3.758 124.992 121.223 0.018 0.000 2.375 527 L HA 0.601 4.943 4.340 0.003 0.000 0.268 527 L C 0.758 177.670 176.870 0.069 0.000 1.058 527 L CA -0.966 53.907 54.840 0.054 0.000 0.803 527 L CB 0.980 43.077 42.059 0.065 0.000 1.212 527 L HN 0.527 nan 8.230 nan 0.000 0.451 528 R N 0.571 121.131 120.500 0.100 0.000 2.566 528 R HA 0.030 4.371 4.340 0.003 0.000 0.273 528 R C 0.358 176.769 176.300 0.185 0.000 0.981 528 R CA 0.147 56.325 56.100 0.130 0.000 1.091 528 R CB 0.026 30.433 30.300 0.179 0.000 0.924 528 R HN 0.830 nan 8.270 nan 0.000 0.411 529 G N 1.810 110.636 108.800 0.043 0.000 2.441 529 G HA2 -0.006 3.956 3.960 0.003 0.000 0.243 529 G HA3 -0.006 3.956 3.960 0.003 0.000 0.243 529 G C -0.653 174.381 174.900 0.222 0.000 1.281 529 G CA -0.342 44.767 45.100 0.015 0.000 0.854 529 G HN 0.569 nan 8.290 nan 0.000 0.560 530 Q N 0.648 120.601 119.800 0.256 0.000 2.322 530 Q HA 0.520 4.862 4.340 0.003 0.000 0.265 530 Q C 0.169 176.083 176.000 -0.142 0.000 0.985 530 Q CA -0.894 54.795 55.803 -0.189 0.000 0.849 530 Q CB 1.103 29.714 28.738 -0.213 0.000 1.274 530 Q HN 0.774 nan 8.270 nan 0.000 0.449 531 R N 0.218 120.549 120.500 -0.282 0.000 2.912 531 R HA 0.788 5.130 4.340 0.003 0.000 0.262 531 R C -1.103 175.021 176.300 -0.292 0.000 1.057 531 R CA -0.858 55.074 56.100 -0.279 0.000 0.981 531 R CB 0.736 30.910 30.300 -0.211 0.000 1.201 531 R HN 0.374 nan 8.270 nan 0.000 0.484 532 K N 0.371 120.621 120.400 -0.251 0.000 2.118 532 K HA 0.304 4.625 4.320 0.003 0.000 0.264 532 K C 0.168 176.599 176.600 -0.281 0.000 1.000 532 K CA -0.151 56.006 56.287 -0.217 0.000 0.929 532 K CB 0.527 32.930 32.500 -0.162 0.000 1.021 532 K HN 0.768 nan 8.250 nan 0.000 0.463 533 T N -0.191 114.222 114.554 -0.236 0.000 2.918 533 T HA 0.497 4.848 4.350 0.003 0.000 0.302 533 T C 0.001 174.564 174.700 -0.227 0.000 1.045 533 T CA 0.027 61.974 62.100 -0.256 0.000 1.114 533 T CB 0.072 68.861 68.868 -0.131 0.000 0.965 533 T HN 1.058 nan 8.240 nan 0.000 0.540 534 H N -0.918 118.102 119.070 -0.083 0.000 2.974 534 H HA 0.468 5.026 4.556 0.002 0.000 0.366 534 H C -0.458 174.844 175.328 -0.043 0.000 1.155 534 H CA -2.527 53.403 56.048 -0.197 0.000 1.186 534 H CB -0.190 29.432 29.762 -0.234 0.000 1.799 534 H HN 0.539 nan 8.280 nan 0.000 0.541 535 F N -0.740 119.310 119.950 0.167 0.000 3.056 535 F HA -0.269 4.259 4.527 0.002 0.000 0.266 535 F C 0.669 176.519 175.800 0.083 0.000 0.957 535 F CA 1.224 59.277 58.000 0.089 0.000 0.894 535 F CB -1.676 37.353 39.000 0.049 0.000 0.832 535 F HN 0.725 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.302 120.200 0.170 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.468 56.400 0.114 0.000 0.976 536 E CB 0.000 29.733 29.700 0.055 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440