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 3ha0_1_E DATA FIRST_RESID 336 DATA SEQUENCE VSAYLSRPSP FDLFIRKSPT ITCLVVDLAP SKGTVQLTWS RASGKPVQHS DATA SEQUENCE TRKEEKQRNG TLTVTSTLPV GTRDWIEGET YQCRVTHPHL PRALMRSTTK DATA SEQUENCE TSGPRAAPEV YAFATPEWPG SRDKRTLAcL IQNFMPEDIS VQWLHNEVQL DATA SEQUENCE PDARHSTTQP RKTKGSGFFV FSRLEVTRAE WEQKDEFIcR AVHEAASPSQ DATA SEQUENCE TVQRAVSVN 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 336 V HA 0.000 nan 4.120 nan 0.000 0.244 336 V C 0.000 176.088 176.094 -0.010 0.000 1.182 336 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 336 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 337 S N 2.458 118.149 115.700 -0.015 0.000 2.671 337 S HA 1.035 5.505 4.470 0.000 0.000 0.299 337 S C -0.490 174.116 174.600 0.010 0.000 1.116 337 S CA -0.305 57.897 58.200 0.003 0.000 0.912 337 S CB 2.666 65.870 63.200 0.006 0.000 1.130 337 S HN 2.453 nan 8.310 nan 0.000 0.501 338 A N 0.971 123.818 122.820 0.044 0.000 2.534 338 A HA 0.600 4.920 4.320 0.000 0.000 0.300 338 A C -1.801 175.869 177.584 0.142 0.000 1.054 338 A CA -0.533 51.539 52.037 0.059 0.000 0.858 338 A CB 0.450 19.459 19.000 0.014 0.000 1.333 338 A HN 1.308 nan 8.150 nan 0.000 0.391 339 Y N 2.088 122.392 120.300 0.006 0.000 2.512 339 Y HA 0.782 5.332 4.550 0.000 0.000 0.348 339 Y C -1.713 174.211 175.900 0.040 0.000 0.990 339 Y CA -1.597 56.516 58.100 0.023 0.000 1.033 339 Y CB 1.996 40.468 38.460 0.022 0.000 1.259 339 Y HN 0.906 nan 8.280 nan 0.000 0.461 340 L N 5.805 126.613 121.223 -0.691 0.000 2.491 340 L HA 0.546 4.886 4.340 0.000 0.000 0.267 340 L C -0.684 175.788 176.870 -0.663 0.000 0.971 340 L CA -0.324 54.230 54.840 -0.477 0.000 0.857 340 L CB 1.371 43.342 42.059 -0.147 0.000 1.226 340 L HN 0.726 nan 8.230 nan 0.000 0.408 341 S N 4.802 120.184 115.700 -0.529 0.000 2.655 341 S HA 0.783 5.253 4.470 0.000 0.000 0.265 341 S C 0.092 174.595 174.600 -0.163 0.000 1.240 341 S CA -0.548 57.474 58.200 -0.297 0.000 0.986 341 S CB 1.183 64.335 63.200 -0.079 0.000 0.985 341 S HN 0.719 nan 8.310 nan 0.000 0.562 342 R N -0.268 120.155 120.500 -0.128 0.000 2.836 342 R HA 0.533 4.873 4.340 0.000 0.000 0.269 342 R C -3.028 173.094 176.300 -0.296 0.000 1.010 342 R CA -2.214 53.753 56.100 -0.222 0.000 0.930 342 R CB 1.191 31.482 30.300 -0.015 0.000 1.218 342 R HN 0.448 nan 8.270 nan 0.000 0.473 343 P HA -0.037 nan 4.420 nan 0.000 0.265 343 P C -0.598 176.544 177.300 -0.262 0.000 1.193 343 P CA 0.063 62.872 63.100 -0.486 0.000 0.765 343 P CB 0.605 31.816 31.700 -0.814 0.000 0.823 344 S N 3.398 119.010 115.700 -0.147 0.000 2.610 344 S HA 0.320 4.790 4.470 0.000 0.000 0.273 344 S C -1.763 172.836 174.600 -0.001 0.000 1.274 344 S CA -1.164 57.023 58.200 -0.022 0.000 1.023 344 S CB 0.751 63.983 63.200 0.053 0.000 0.962 344 S HN 0.207 nan 8.310 nan 0.000 0.523 345 P HA -0.091 nan 4.420 nan 0.000 0.218 345 P C 1.009 178.456 177.300 0.245 0.000 1.146 345 P CA 0.795 64.047 63.100 0.254 0.000 0.813 345 P CB -0.062 31.791 31.700 0.255 0.000 0.778 346 F N 1.338 121.315 119.950 0.044 0.000 2.039 346 F HA -0.154 4.373 4.527 0.000 0.000 0.294 346 F C 1.689 177.482 175.800 -0.013 0.000 1.130 346 F CA 1.761 59.778 58.000 0.028 0.000 1.189 346 F CB -0.850 38.160 39.000 0.016 0.000 0.983 346 F HN -0.193 nan 8.300 nan 0.000 0.471 347 D N 0.273 120.609 120.400 -0.107 0.000 2.178 347 D HA -0.134 4.506 4.640 0.000 0.000 0.202 347 D C 2.194 178.320 176.300 -0.289 0.000 0.974 347 D CA 1.068 54.914 54.000 -0.257 0.000 0.841 347 D CB -0.487 40.233 40.800 -0.134 0.000 0.953 347 D HN 0.290 nan 8.370 nan 0.000 0.478 348 L N -0.842 120.199 121.223 -0.304 0.000 2.049 348 L HA 0.021 4.361 4.340 0.000 0.000 0.203 348 L C 1.703 178.270 176.870 -0.505 0.000 1.074 348 L CA 1.630 56.173 54.840 -0.495 0.000 0.749 348 L CB -0.490 41.132 42.059 -0.729 0.000 0.907 348 L HN -0.074 nan 8.230 nan 0.000 0.439 349 F N -1.952 117.939 119.950 -0.098 0.000 2.622 349 F HA 0.114 4.641 4.527 0.000 0.000 0.288 349 F C 2.013 177.747 175.800 -0.110 0.000 1.120 349 F CA -0.200 57.754 58.000 -0.077 0.000 1.423 349 F CB 0.098 39.071 39.000 -0.045 0.000 1.127 349 F HN -0.064 nan 8.300 nan 0.000 0.588 350 I N 0.865 121.417 120.570 -0.029 0.000 2.260 350 I HA -0.085 4.085 4.170 0.000 0.000 0.237 350 I C 2.087 178.089 176.117 -0.191 0.000 1.075 350 I CA 1.401 62.623 61.300 -0.130 0.000 1.376 350 I CB -1.086 36.744 38.000 -0.283 0.000 1.107 350 I HN 0.139 nan 8.210 nan 0.000 0.420 351 R N 1.057 121.364 120.500 -0.321 0.000 2.468 351 R HA 0.169 4.509 4.340 0.000 0.000 0.280 351 R C -0.346 175.842 176.300 -0.187 0.000 0.963 351 R CA -0.362 55.590 56.100 -0.247 0.000 1.083 351 R CB -0.013 30.102 30.300 -0.309 0.000 1.200 351 R HN -0.061 nan 8.270 nan 0.000 0.541 352 K N 1.536 121.829 120.400 -0.178 0.000 4.007 352 K HA -0.166 4.154 4.320 0.000 0.000 0.279 352 K C -0.959 175.549 176.600 -0.154 0.000 0.919 352 K CA 1.201 57.399 56.287 -0.148 0.000 0.800 352 K CB -1.672 30.772 32.500 -0.094 0.000 1.572 352 K HN 0.655 nan 8.250 nan 0.000 0.443 353 S N -1.396 114.189 115.700 -0.191 0.000 2.730 353 S HA 0.264 4.734 4.470 0.000 0.000 0.150 353 S C -2.434 172.039 174.600 -0.212 0.000 1.139 353 S CA -1.231 56.863 58.200 -0.176 0.000 1.155 353 S CB 1.037 64.150 63.200 -0.145 0.000 1.682 353 S HN 0.100 nan 8.310 nan 0.000 0.452 354 P HA 0.507 nan 4.420 nan 0.000 0.274 354 P C -0.222 176.873 177.300 -0.343 0.000 1.231 354 P CA 0.203 63.102 63.100 -0.334 0.000 0.790 354 P CB 1.259 32.703 31.700 -0.428 0.000 0.951 355 T N -0.550 113.784 114.554 -0.367 0.000 2.868 355 T HA 0.714 5.064 4.350 0.000 0.000 0.306 355 T C -0.021 174.439 174.700 -0.399 0.000 1.224 355 T CA -0.870 61.010 62.100 -0.367 0.000 1.012 355 T CB 1.018 69.728 68.868 -0.264 0.000 1.221 355 T HN 0.477 nan 8.240 nan 0.000 0.499 356 I N -1.053 119.273 120.570 -0.407 0.000 2.982 356 I HA 0.917 5.087 4.170 0.000 0.000 0.312 356 I C -1.062 174.931 176.117 -0.207 0.000 1.041 356 I CA -0.906 60.200 61.300 -0.324 0.000 1.053 356 I CB 2.455 40.267 38.000 -0.313 0.000 1.248 356 I HN 0.715 nan 8.210 nan 0.000 0.471 357 T N 2.435 116.941 114.554 -0.081 0.000 2.956 357 T HA 0.359 4.709 4.350 0.000 0.000 0.312 357 T C -1.001 173.765 174.700 0.111 0.000 1.151 357 T CA -0.402 61.714 62.100 0.026 0.000 1.024 357 T CB 1.562 70.438 68.868 0.013 0.000 1.140 357 T HN 0.890 nan 8.240 nan 0.000 0.473 358 C N 2.822 122.254 119.300 0.219 0.000 2.423 358 C HA 0.971 5.431 4.460 0.000 0.000 0.378 358 C C -1.367 173.703 174.990 0.133 0.000 1.244 358 C CA -0.546 58.569 59.018 0.161 0.000 1.978 358 C CB 0.666 28.509 27.740 0.173 0.000 2.252 358 C HN 0.911 nan 8.230 nan 0.000 0.526 359 L N 2.940 124.231 121.223 0.114 0.000 2.737 359 L HA 0.524 4.864 4.340 0.000 0.000 0.261 359 L C -1.307 175.616 176.870 0.088 0.000 0.949 359 L CA 0.021 54.939 54.840 0.130 0.000 0.952 359 L CB 1.521 43.712 42.059 0.221 0.000 1.337 359 L HN 0.491 nan 8.230 nan 0.000 0.430 360 V N 5.963 125.907 119.914 0.049 0.000 2.259 360 V HA 0.318 4.438 4.120 0.000 0.000 0.267 360 V C 0.022 176.118 176.094 0.003 0.000 1.051 360 V CA -0.573 61.735 62.300 0.012 0.000 0.830 360 V CB 1.375 33.188 31.823 -0.016 0.000 1.080 360 V HN 0.481 nan 8.190 nan 0.000 0.467 361 V N 3.721 123.640 119.914 0.007 0.000 2.276 361 V HA 0.138 4.258 4.120 0.000 0.000 0.249 361 V C 0.377 176.457 176.094 -0.024 0.000 1.160 361 V CA -0.155 62.144 62.300 -0.002 0.000 1.042 361 V CB 0.527 32.351 31.823 0.002 0.000 1.224 361 V HN 0.838 nan 8.190 nan 0.000 0.496 362 D N 4.379 124.755 120.400 -0.041 0.000 2.365 362 D HA 0.177 4.817 4.640 0.000 0.000 0.237 362 D C 0.592 176.875 176.300 -0.029 0.000 1.190 362 D CA -0.231 53.728 54.000 -0.067 0.000 0.867 362 D CB 0.886 41.605 40.800 -0.135 0.000 1.050 362 D HN 0.442 nan 8.370 nan 0.000 0.491 363 L N 3.317 124.527 121.223 -0.020 0.000 2.803 363 L HA 0.400 4.740 4.340 0.000 0.000 0.241 363 L C 0.242 177.113 176.870 0.001 0.000 1.404 363 L CA -0.355 54.481 54.840 -0.006 0.000 1.211 363 L CB -0.723 41.333 42.059 -0.005 0.000 1.585 363 L HN 0.526 nan 8.230 nan 0.000 0.430 364 A N 1.083 123.908 122.820 0.007 0.000 1.331 364 A HA 0.232 4.552 4.320 0.000 0.000 0.223 364 A C -2.806 174.805 177.584 0.045 0.000 1.297 364 A CA -0.869 51.181 52.037 0.022 0.000 1.172 364 A CB -0.231 18.781 19.000 0.020 0.000 0.760 364 A HN 0.058 nan 8.150 nan 0.000 0.547 365 P HA 0.226 nan 4.420 nan 0.000 0.267 365 P C 0.004 177.358 177.300 0.090 0.000 1.328 365 P CA 0.700 63.850 63.100 0.084 0.000 0.990 365 P CB 0.437 32.172 31.700 0.059 0.000 1.168 366 S N 3.182 118.968 115.700 0.143 0.000 2.523 366 S HA 0.137 4.607 4.470 0.000 0.000 0.275 366 S C 0.487 175.103 174.600 0.027 0.000 1.281 366 S CA -0.427 57.824 58.200 0.084 0.000 1.050 366 S CB 0.388 63.648 63.200 0.099 0.000 0.937 366 S HN 0.251 nan 8.310 nan 0.000 0.492 367 K N 2.585 122.985 120.400 0.000 0.000 2.402 367 K HA 0.359 4.679 4.320 0.000 0.000 0.279 367 K C 0.626 177.190 176.600 -0.060 0.000 1.082 367 K CA 0.693 56.968 56.287 -0.019 0.000 1.080 367 K CB -0.625 31.867 32.500 -0.014 0.000 0.899 367 K HN 0.773 nan 8.250 nan 0.000 0.469 368 G N 1.769 110.522 108.800 -0.078 0.000 2.586 368 G HA2 0.262 4.222 3.960 0.000 0.000 0.105 368 G HA3 0.262 4.222 3.960 0.000 0.000 0.105 368 G C -1.252 173.587 174.900 -0.101 0.000 1.129 368 G CA -0.433 44.595 45.100 -0.119 0.000 1.127 368 G HN 0.472 nan 8.290 nan 0.000 0.532 369 T N -0.035 114.432 114.554 -0.145 0.000 2.956 369 T HA 0.537 4.887 4.350 0.000 0.000 0.312 369 T C -1.193 173.471 174.700 -0.060 0.000 1.151 369 T CA -0.300 61.759 62.100 -0.069 0.000 1.024 369 T CB 2.200 71.046 68.868 -0.035 0.000 1.140 369 T HN 0.728 nan 8.240 nan 0.000 0.473 370 V N 4.060 123.999 119.914 0.041 0.000 2.259 370 V HA 0.310 4.430 4.120 0.000 0.000 0.267 370 V C -0.099 176.043 176.094 0.081 0.000 1.051 370 V CA -0.753 61.626 62.300 0.132 0.000 0.830 370 V CB 0.802 32.740 31.823 0.190 0.000 1.080 370 V HN 0.720 nan 8.190 nan 0.000 0.467 371 Q N 4.076 123.912 119.800 0.060 0.000 2.259 371 Q HA 0.625 4.965 4.340 0.000 0.000 0.249 371 Q C -0.472 175.536 176.000 0.013 0.000 0.914 371 Q CA -0.142 55.683 55.803 0.036 0.000 0.904 371 Q CB 2.620 31.373 28.738 0.025 0.000 1.213 371 Q HN 0.584 nan 8.270 nan 0.000 0.428 372 L N 0.280 121.503 121.223 -0.000 0.000 2.299 372 L HA 0.700 5.040 4.340 0.000 0.000 0.268 372 L C -0.080 176.733 176.870 -0.095 0.000 1.012 372 L CA -0.707 54.086 54.840 -0.079 0.000 0.816 372 L CB 1.923 43.945 42.059 -0.061 0.000 1.355 372 L HN 0.487 nan 8.230 nan 0.000 0.457 373 T N -0.603 113.808 114.554 -0.239 0.000 3.798 373 T HA 0.242 4.592 4.350 0.000 0.000 0.339 373 T C -1.730 172.815 174.700 -0.259 0.000 0.967 373 T CA -0.558 61.453 62.100 -0.148 0.000 1.046 373 T CB 0.450 69.264 68.868 -0.091 0.000 1.092 373 T HN 0.319 nan 8.240 nan 0.000 0.465 374 W N 2.837 124.147 121.300 0.016 0.000 2.433 374 W HA 0.627 5.287 4.660 -0.000 0.000 0.315 374 W C 0.246 176.779 176.519 0.024 0.000 1.087 374 W CA -0.386 56.974 57.345 0.025 0.000 1.205 374 W CB 1.505 30.976 29.460 0.019 0.000 1.288 374 W HN 0.665 nan 8.180 nan 0.000 0.504 375 S N 2.094 117.962 115.700 0.281 0.000 2.590 375 S HA 0.416 4.886 4.470 0.000 0.000 0.286 375 S C -0.750 173.938 174.600 0.146 0.000 1.147 375 S CA -1.417 56.885 58.200 0.171 0.000 0.963 375 S CB 0.753 64.002 63.200 0.082 0.000 1.124 375 S HN 0.662 nan 8.310 nan 0.000 0.458 376 R N 1.634 122.201 120.500 0.111 0.000 2.726 376 R HA 0.721 5.061 4.340 0.000 0.000 0.272 376 R C 1.255 177.501 176.300 -0.090 0.000 1.097 376 R CA -0.093 55.977 56.100 -0.050 0.000 1.198 376 R CB 0.146 30.258 30.300 -0.313 0.000 1.114 376 R HN 0.759 nan 8.270 nan 0.000 0.550 377 A N 0.896 123.622 122.820 -0.157 0.000 2.015 377 A HA -0.148 4.172 4.320 0.000 0.000 0.219 377 A C 2.160 179.687 177.584 -0.096 0.000 1.163 377 A CA 1.470 53.444 52.037 -0.105 0.000 0.646 377 A CB -0.738 18.195 19.000 -0.112 0.000 0.806 377 A HN 0.913 nan 8.150 nan 0.000 0.448 378 S N -1.996 113.630 115.700 -0.123 0.000 2.461 378 S HA 0.329 4.799 4.470 0.000 0.000 0.228 378 S C 1.530 176.096 174.600 -0.055 0.000 1.005 378 S CA 1.269 59.416 58.200 -0.087 0.000 0.942 378 S CB -0.259 62.882 63.200 -0.098 0.000 0.776 378 S HN 1.874 nan 8.310 nan 0.000 0.514 379 G N 0.819 109.590 108.800 -0.049 0.000 2.159 379 G HA2 -0.206 3.754 3.960 0.000 0.000 0.227 379 G HA3 -0.206 3.754 3.960 0.000 0.000 0.227 379 G C -0.057 174.836 174.900 -0.011 0.000 0.986 379 G CA 0.027 45.114 45.100 -0.022 0.000 0.651 379 G HN 0.579 nan 8.290 nan 0.000 0.523 380 K N 0.892 121.282 120.400 -0.016 0.000 2.168 380 K HA 0.447 4.767 4.320 0.000 0.000 0.258 380 K C -2.089 174.524 176.600 0.022 0.000 1.010 380 K CA -1.587 54.700 56.287 0.001 0.000 0.929 380 K CB 0.574 33.074 32.500 -0.001 0.000 0.998 380 K HN 0.028 nan 8.250 nan 0.000 0.479 381 P HA -0.049 nan 4.420 nan 0.000 0.269 381 P C -0.946 176.378 177.300 0.040 0.000 1.217 381 P CA -0.303 62.810 63.100 0.021 0.000 0.783 381 P CB 0.512 32.216 31.700 0.007 0.000 0.898 382 V N -1.851 118.075 119.914 0.019 0.000 3.078 382 V HA 0.496 4.616 4.120 0.000 0.000 0.311 382 V C -0.538 175.501 176.094 -0.092 0.000 1.138 382 V CA -1.003 61.303 62.300 0.011 0.000 1.007 382 V CB 1.980 33.851 31.823 0.081 0.000 1.045 382 V HN 0.274 nan 8.190 nan 0.000 0.432 383 Q N 0.803 120.530 119.800 -0.122 0.000 2.407 383 Q HA 0.426 4.766 4.340 0.000 0.000 0.214 383 Q C -0.196 175.674 176.000 -0.216 0.000 1.043 383 Q CA -0.308 55.405 55.803 -0.150 0.000 0.983 383 Q CB 0.368 29.047 28.738 -0.098 0.000 1.211 383 Q HN 0.869 nan 8.270 nan 0.000 0.564 384 H N 0.072 119.094 119.070 -0.080 0.000 2.652 384 H HA 0.131 4.687 4.556 -0.000 0.000 0.349 384 H C 0.610 175.854 175.328 -0.140 0.000 1.099 384 H CA 0.144 56.151 56.048 -0.067 0.000 1.417 384 H CB 0.968 30.713 29.762 -0.028 0.000 1.457 384 H HN 0.633 nan 8.280 nan 0.000 0.568 385 S N 1.669 117.363 115.700 -0.011 0.000 2.590 385 S HA 0.411 4.881 4.470 0.000 0.000 0.282 385 S C -0.004 174.614 174.600 0.030 0.000 1.136 385 S CA -0.638 57.501 58.200 -0.103 0.000 1.030 385 S CB 1.384 64.516 63.200 -0.113 0.000 1.195 385 S HN 0.558 nan 8.310 nan 0.000 0.506 386 T N 1.022 115.606 114.554 0.049 0.000 3.176 386 T HA 0.359 4.709 4.350 0.000 0.000 0.337 386 T C -0.583 174.169 174.700 0.087 0.000 0.957 386 T CA -0.457 61.676 62.100 0.055 0.000 1.092 386 T CB 0.521 69.398 68.868 0.015 0.000 1.018 386 T HN 0.680 nan 8.240 nan 0.000 0.473 387 R N 2.548 123.109 120.500 0.103 0.000 2.421 387 R HA 0.201 4.541 4.340 0.000 0.000 0.305 387 R C 0.118 176.459 176.300 0.069 0.000 1.039 387 R CA 0.057 56.217 56.100 0.100 0.000 1.003 387 R CB 0.279 30.637 30.300 0.096 0.000 0.959 387 R HN 0.342 nan 8.270 nan 0.000 0.427 388 K N 4.013 124.452 120.400 0.066 0.000 2.847 388 K HA 0.068 4.388 4.320 0.000 0.000 0.213 388 K C -0.863 175.765 176.600 0.047 0.000 1.174 388 K CA -0.552 55.765 56.287 0.049 0.000 1.095 388 K CB 0.330 32.857 32.500 0.045 0.000 1.581 388 K HN 0.605 nan 8.250 nan 0.000 0.514 389 E N 1.170 121.398 120.200 0.047 0.000 2.417 389 E HA 0.050 4.400 4.350 0.000 0.000 0.261 389 E C -0.638 175.983 176.600 0.036 0.000 1.000 389 E CA 0.150 56.577 56.400 0.045 0.000 0.919 389 E CB 0.685 30.413 29.700 0.047 0.000 0.955 389 E HN 0.062 nan 8.360 nan 0.000 0.455 390 E N 2.574 122.795 120.200 0.034 0.000 2.304 390 E HA 0.134 4.484 4.350 0.000 0.000 0.277 390 E C -1.041 175.575 176.600 0.027 0.000 0.898 390 E CA -0.809 55.607 56.400 0.027 0.000 0.764 390 E CB 1.763 31.477 29.700 0.023 0.000 1.216 390 E HN 0.568 nan 8.360 nan 0.000 0.419 391 K N 3.485 123.899 120.400 0.023 0.000 2.083 391 K HA 0.041 4.361 4.320 0.000 0.000 0.246 391 K C -0.096 176.514 176.600 0.017 0.000 1.160 391 K CA -0.167 56.133 56.287 0.022 0.000 1.060 391 K CB 0.161 32.673 32.500 0.019 0.000 1.417 391 K HN 0.258 nan 8.250 nan 0.000 0.329 392 Q N 1.876 121.687 119.800 0.017 0.000 2.395 392 Q HA -0.045 4.295 4.340 0.000 0.000 0.271 392 Q C 0.524 176.530 176.000 0.011 0.000 1.026 392 Q CA 0.311 56.122 55.803 0.013 0.000 0.900 392 Q CB 0.969 29.715 28.738 0.012 0.000 1.266 392 Q HN 0.382 nan 8.270 nan 0.000 0.430 393 R N 1.739 122.243 120.500 0.008 0.000 2.334 393 R HA -0.009 4.331 4.340 0.000 0.000 0.220 393 R C 0.755 177.057 176.300 0.004 0.000 0.917 393 R CA 0.209 56.312 56.100 0.006 0.000 1.073 393 R CB 0.035 30.338 30.300 0.005 0.000 1.056 393 R HN 0.534 nan 8.270 nan 0.000 0.506 394 N N -0.457 118.246 118.700 0.004 0.000 2.295 394 N HA 0.071 4.811 4.740 0.000 0.000 0.221 394 N C 0.188 175.700 175.510 0.003 0.000 1.129 394 N CA 0.600 53.651 53.050 0.002 0.000 0.836 394 N CB 0.374 38.861 38.487 -0.000 0.000 1.040 394 N HN 0.109 nan 8.380 nan 0.000 0.494 395 G N -0.373 108.430 108.800 0.005 0.000 2.289 395 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 395 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 395 G C -0.489 174.415 174.900 0.007 0.000 1.089 395 G CA 0.506 45.610 45.100 0.006 0.000 0.939 395 G HN 0.573 nan 8.290 nan 0.000 0.499 396 T N -1.232 113.327 114.554 0.009 0.000 2.802 396 T HA 0.525 4.875 4.350 0.000 0.000 0.311 396 T C -1.089 173.620 174.700 0.015 0.000 1.405 396 T CA -0.672 61.433 62.100 0.008 0.000 1.016 396 T CB 1.913 70.784 68.868 0.004 0.000 1.352 396 T HN 0.860 nan 8.240 nan 0.000 0.498 397 L N 2.480 123.713 121.223 0.016 0.000 2.387 397 L HA 0.452 4.792 4.340 0.000 0.000 0.259 397 L C -0.005 176.880 176.870 0.025 0.000 1.050 397 L CA -0.016 54.840 54.840 0.027 0.000 0.922 397 L CB 0.305 42.391 42.059 0.045 0.000 1.280 397 L HN 0.729 nan 8.230 nan 0.000 0.449 398 T N 3.371 117.940 114.554 0.025 0.000 2.754 398 T HA 0.215 4.565 4.350 0.000 0.000 0.282 398 T C 0.100 174.823 174.700 0.040 0.000 0.923 398 T CA 0.147 62.265 62.100 0.029 0.000 1.164 398 T CB -0.063 68.822 68.868 0.027 0.000 0.873 398 T HN 0.243 nan 8.240 nan 0.000 0.537 399 V N 5.591 125.531 119.914 0.045 0.000 2.266 399 V HA 0.287 4.407 4.120 0.000 0.000 0.271 399 V C 0.871 177.006 176.094 0.069 0.000 1.032 399 V CA -0.951 61.383 62.300 0.057 0.000 0.806 399 V CB 0.668 32.526 31.823 0.058 0.000 1.052 399 V HN 1.005 nan 8.190 nan 0.000 0.449 400 T N 0.569 115.170 114.554 0.077 0.000 2.881 400 T HA 0.666 5.016 4.350 0.000 0.000 0.278 400 T C 0.072 174.849 174.700 0.127 0.000 0.982 400 T CA -0.714 61.446 62.100 0.099 0.000 0.989 400 T CB 1.882 70.802 68.868 0.086 0.000 1.058 400 T HN 0.514 nan 8.240 nan 0.000 0.529 401 S N 0.372 116.177 115.700 0.174 0.000 2.536 401 S HA 0.392 4.862 4.470 0.000 0.000 0.246 401 S C -0.840 173.872 174.600 0.187 0.000 1.077 401 S CA -0.676 57.666 58.200 0.235 0.000 1.091 401 S CB 0.495 63.946 63.200 0.419 0.000 1.148 401 S HN 0.869 nan 8.310 nan 0.000 0.447 402 T N 4.952 119.526 114.554 0.033 0.000 2.761 402 T HA 0.441 4.791 4.350 0.000 0.000 0.296 402 T C -0.378 174.165 174.700 -0.262 0.000 0.934 402 T CA -0.065 61.979 62.100 -0.094 0.000 1.091 402 T CB 0.541 69.363 68.868 -0.078 0.000 0.896 402 T HN 0.515 nan 8.240 nan 0.000 0.515 403 L N 7.158 128.086 121.223 -0.492 0.000 2.322 403 L HA 0.541 4.881 4.340 0.000 0.000 0.281 403 L C -2.555 174.018 176.870 -0.496 0.000 1.014 403 L CA -2.341 52.078 54.840 -0.703 0.000 0.815 403 L CB 1.471 42.667 42.059 -1.439 0.000 1.247 403 L HN 0.313 nan 8.230 nan 0.000 0.421 404 P HA 0.242 nan 4.420 nan 0.000 0.276 404 P C -1.226 175.871 177.300 -0.339 0.000 1.230 404 P CA -0.178 62.742 63.100 -0.300 0.000 0.776 404 P CB 1.073 32.651 31.700 -0.203 0.000 0.888 405 V N 0.530 120.233 119.914 -0.351 0.000 3.046 405 V HA 0.904 5.024 4.120 0.000 0.000 0.316 405 V C 0.341 176.300 176.094 -0.226 0.000 1.104 405 V CA -0.994 61.076 62.300 -0.382 0.000 1.006 405 V CB 1.439 32.911 31.823 -0.584 0.000 1.058 405 V HN 0.606 nan 8.190 nan 0.000 0.440 406 G N 0.872 109.599 108.800 -0.120 0.000 2.594 406 G HA2 0.420 4.380 3.960 0.000 0.000 0.243 406 G HA3 0.420 4.380 3.960 0.000 0.000 0.243 406 G C 0.576 175.455 174.900 -0.035 0.000 1.229 406 G CA 0.466 45.547 45.100 -0.032 0.000 0.843 406 G HN 0.981 nan 8.290 nan 0.000 0.578 407 T N 0.751 115.285 114.554 -0.033 0.000 2.735 407 T HA -0.038 4.312 4.350 0.000 0.000 0.256 407 T C 2.490 177.196 174.700 0.010 0.000 1.042 407 T CA 0.619 62.691 62.100 -0.046 0.000 1.147 407 T CB -0.042 68.795 68.868 -0.051 0.000 0.865 407 T HN 0.283 nan 8.240 nan 0.000 0.421 408 R N 1.077 121.598 120.500 0.035 0.000 2.173 408 R HA 0.084 4.424 4.340 0.000 0.000 0.208 408 R C 1.764 178.118 176.300 0.091 0.000 1.035 408 R CA 0.645 56.779 56.100 0.057 0.000 1.004 408 R CB -0.510 29.814 30.300 0.040 0.000 0.917 408 R HN 0.377 nan 8.270 nan 0.000 0.462 409 D N -0.094 120.379 120.400 0.122 0.000 2.178 409 D HA -0.214 4.426 4.640 0.000 0.000 0.201 409 D C 1.511 177.951 176.300 0.234 0.000 0.980 409 D CA 0.688 54.790 54.000 0.171 0.000 0.842 409 D CB -0.191 40.757 40.800 0.247 0.000 0.948 409 D HN 0.310 nan 8.370 nan 0.000 0.472 410 W N 0.951 122.284 121.300 0.056 0.000 2.453 410 W HA 0.005 4.665 4.660 0.000 0.000 0.289 410 W C 1.713 178.244 176.519 0.020 0.000 1.215 410 W CA 0.480 57.853 57.345 0.047 0.000 1.297 410 W CB -0.071 29.355 29.460 -0.056 0.000 1.113 410 W HN -0.065 nan 8.180 nan 0.000 0.551 411 I N 0.818 121.472 120.570 0.139 0.000 2.394 411 I HA -0.257 3.913 4.170 0.000 0.000 0.251 411 I C 1.649 177.765 176.117 -0.001 0.000 1.136 411 I CA 1.386 62.731 61.300 0.075 0.000 1.425 411 I CB -0.468 37.603 38.000 0.119 0.000 1.079 411 I HN -0.095 nan 8.210 nan 0.000 0.425 412 E N 0.835 121.032 120.200 -0.005 0.000 2.502 412 E HA 0.127 4.477 4.350 0.000 0.000 0.194 412 E C 0.652 177.205 176.600 -0.078 0.000 1.062 412 E CA 0.322 56.707 56.400 -0.025 0.000 0.867 412 E CB 0.216 29.914 29.700 -0.003 0.000 0.888 412 E HN 0.507 nan 8.360 nan 0.000 0.510 413 G N 2.435 111.143 108.800 -0.154 0.000 2.884 413 G HA2 -0.188 3.772 3.960 0.000 0.000 0.261 413 G HA3 -0.188 3.772 3.960 0.000 0.000 0.261 413 G C -0.735 174.047 174.900 -0.198 0.000 1.025 413 G CA -0.120 44.842 45.100 -0.231 0.000 1.228 413 G HN 0.103 nan 8.290 nan 0.000 0.558 414 E N 0.492 120.557 120.200 -0.224 0.000 2.238 414 E HA 0.797 5.147 4.350 0.000 0.000 0.267 414 E C 0.060 176.515 176.600 -0.242 0.000 0.887 414 E CA -0.487 55.791 56.400 -0.204 0.000 0.769 414 E CB 1.474 31.095 29.700 -0.132 0.000 1.187 414 E HN 0.206 nan 8.360 nan 0.000 0.416 415 T N 3.800 118.177 114.554 -0.295 0.000 2.795 415 T HA 0.441 4.791 4.350 0.000 0.000 0.282 415 T C -1.118 173.424 174.700 -0.263 0.000 0.980 415 T CA -0.201 61.804 62.100 -0.159 0.000 1.012 415 T CB 0.048 68.856 68.868 -0.101 0.000 0.936 415 T HN 0.273 nan 8.240 nan 0.000 0.457 416 Y N 2.562 122.953 120.300 0.152 0.000 2.376 416 Y HA 0.519 5.069 4.550 -0.000 0.000 0.340 416 Y C 0.159 176.181 175.900 0.203 0.000 0.965 416 Y CA -1.282 56.941 58.100 0.204 0.000 1.078 416 Y CB 1.647 40.272 38.460 0.274 0.000 1.193 416 Y HN 0.530 nan 8.280 nan 0.000 0.452 417 Q N 1.395 121.364 119.800 0.280 0.000 2.375 417 Q HA 0.709 5.049 4.340 0.000 0.000 0.271 417 Q C -1.293 174.708 176.000 0.003 0.000 1.074 417 Q CA -0.720 55.158 55.803 0.125 0.000 0.808 417 Q CB 1.929 30.689 28.738 0.036 0.000 1.327 417 Q HN 0.712 nan 8.270 nan 0.000 0.441 418 C N 1.763 120.907 119.300 -0.260 0.000 2.407 418 C HA 0.847 5.307 4.460 0.000 0.000 0.366 418 C C -0.922 173.841 174.990 -0.379 0.000 1.213 418 C CA -0.542 58.079 59.018 -0.662 0.000 2.011 418 C CB 1.334 28.329 27.740 -1.241 0.000 2.306 418 C HN 1.020 nan 8.230 nan 0.000 0.527 419 R N 2.842 123.112 120.500 -0.384 0.000 2.631 419 R HA 0.560 4.900 4.340 0.000 0.000 0.289 419 R C -1.730 174.454 176.300 -0.193 0.000 1.303 419 R CA -0.271 55.696 56.100 -0.220 0.000 0.989 419 R CB 1.154 31.365 30.300 -0.148 0.000 1.208 419 R HN 0.663 nan 8.270 nan 0.000 0.461 420 V N 2.556 122.377 119.914 -0.156 0.000 2.743 420 V HA 0.516 4.636 4.120 0.000 0.000 0.301 420 V C 0.119 176.187 176.094 -0.043 0.000 1.057 420 V CA -0.303 61.940 62.300 -0.094 0.000 1.006 420 V CB 1.878 33.655 31.823 -0.078 0.000 1.024 420 V HN 0.724 nan 8.190 nan 0.000 0.473 421 T N 3.263 117.829 114.554 0.020 0.000 2.949 421 T HA 0.421 4.771 4.350 0.000 0.000 0.300 421 T C -0.700 174.108 174.700 0.181 0.000 0.988 421 T CA -0.344 61.796 62.100 0.067 0.000 0.993 421 T CB 0.557 69.447 68.868 0.036 0.000 0.984 421 T HN 0.749 nan 8.240 nan 0.000 0.442 422 H N 2.204 121.352 119.070 0.130 0.000 2.693 422 H HA 0.374 4.930 4.556 -0.000 0.000 0.348 422 H C -2.386 173.068 175.328 0.210 0.000 1.222 422 H CA -2.523 53.627 56.048 0.170 0.000 1.270 422 H CB 1.799 31.681 29.762 0.200 0.000 1.798 422 H HN 0.231 nan 8.280 nan 0.000 0.592 423 P HA 0.006 nan 4.420 nan 0.000 0.247 423 P C -1.205 175.993 177.300 -0.170 0.000 1.147 423 P CA 1.053 64.105 63.100 -0.080 0.000 0.964 423 P CB -0.322 31.285 31.700 -0.154 0.000 0.944 424 H N 0.197 119.276 119.070 0.016 0.000 2.990 424 H HA 0.438 4.995 4.556 0.000 0.000 0.336 424 H C -0.376 174.957 175.328 0.009 0.000 1.306 424 H CA -0.851 55.210 56.048 0.021 0.000 1.118 424 H CB 0.971 30.752 29.762 0.031 0.000 1.856 424 H HN 0.095 nan 8.280 nan 0.000 0.538 425 L N 3.160 124.483 121.223 0.166 0.000 2.305 425 L HA 0.302 4.642 4.340 0.000 0.000 0.281 425 L C -1.853 175.067 176.870 0.083 0.000 1.085 425 L CA -1.901 52.994 54.840 0.091 0.000 0.813 425 L CB 0.560 42.657 42.059 0.064 0.000 1.157 425 L HN 0.419 nan 8.230 nan 0.000 0.436 426 P HA 0.002 nan 4.420 nan 0.000 0.252 426 P C -0.806 176.498 177.300 0.007 0.000 1.183 426 P CA 0.291 63.406 63.100 0.025 0.000 0.973 426 P CB 0.106 31.816 31.700 0.016 0.000 0.990 427 R N 2.330 122.821 120.500 -0.014 0.000 2.502 427 R HA 0.509 4.849 4.340 0.000 0.000 0.298 427 R C -0.243 176.017 176.300 -0.066 0.000 1.018 427 R CA -0.905 55.173 56.100 -0.035 0.000 0.899 427 R CB 2.247 32.527 30.300 -0.034 0.000 1.181 427 R HN 0.394 nan 8.270 nan 0.000 0.444 428 A N 4.725 127.513 122.820 -0.053 0.000 2.511 428 A HA 0.282 4.602 4.320 0.000 0.000 0.242 428 A C 0.419 177.957 177.584 -0.077 0.000 1.069 428 A CA -0.023 51.977 52.037 -0.062 0.000 0.763 428 A CB 0.249 19.220 19.000 -0.048 0.000 1.001 428 A HN 0.641 nan 8.150 nan 0.000 0.498 429 L N 1.255 122.423 121.223 -0.092 0.000 2.454 429 L HA 0.524 4.864 4.340 0.000 0.000 0.256 429 L C 0.243 177.066 176.870 -0.077 0.000 1.136 429 L CA -0.553 54.231 54.840 -0.093 0.000 0.804 429 L CB 0.984 42.979 42.059 -0.108 0.000 1.181 429 L HN 0.798 nan 8.230 nan 0.000 0.469 430 M N 1.691 121.252 119.600 -0.065 0.000 2.321 430 M HA 0.442 4.922 4.480 0.000 0.000 0.315 430 M C -1.364 174.908 176.300 -0.047 0.000 1.052 430 M CA -0.171 55.100 55.300 -0.049 0.000 0.936 430 M CB 1.354 33.934 32.600 -0.032 0.000 1.639 430 M HN 0.275 nan 8.290 nan 0.000 0.433 431 R N 2.784 123.258 120.500 -0.042 0.000 2.510 431 R HA 0.428 4.768 4.340 0.000 0.000 0.294 431 R C -1.432 174.874 176.300 0.010 0.000 1.056 431 R CA -0.545 55.539 56.100 -0.028 0.000 0.918 431 R CB 1.701 31.962 30.300 -0.065 0.000 1.187 431 R HN 0.766 nan 8.270 nan 0.000 0.437 432 S N 1.146 116.861 115.700 0.024 0.000 2.475 432 S HA 0.677 5.147 4.470 0.000 0.000 0.298 432 S C -0.653 173.995 174.600 0.081 0.000 1.119 432 S CA -0.168 58.057 58.200 0.043 0.000 1.085 432 S CB 1.441 64.655 63.200 0.024 0.000 1.028 432 S HN 0.535 nan 8.310 nan 0.000 0.489 433 T N 2.242 116.868 114.554 0.121 0.000 2.889 433 T HA 0.688 5.038 4.350 0.000 0.000 0.315 433 T C -1.173 173.604 174.700 0.129 0.000 1.291 433 T CA -0.214 62.008 62.100 0.203 0.000 1.028 433 T CB 1.834 70.914 68.868 0.353 0.000 1.235 433 T HN 0.853 nan 8.240 nan 0.000 0.491 434 T N 1.250 115.817 114.554 0.022 0.000 2.676 434 T HA 0.452 4.802 4.350 0.000 0.000 0.308 434 T C -1.806 172.519 174.700 -0.625 0.000 1.740 434 T CA -0.721 61.129 62.100 -0.416 0.000 0.982 434 T CB 1.048 69.781 68.868 -0.226 0.000 1.724 434 T HN 0.843 nan 8.240 nan 0.000 0.497 435 K N 1.829 121.722 120.400 -0.844 0.000 2.448 435 K HA 0.300 4.620 4.320 0.000 0.000 0.278 435 K C 0.363 176.875 176.600 -0.146 0.000 1.009 435 K CA 0.555 56.532 56.287 -0.518 0.000 0.995 435 K CB 0.219 32.431 32.500 -0.480 0.000 0.917 435 K HN 0.652 nan 8.250 nan 0.000 0.481 436 T N 1.899 116.461 114.554 0.013 0.000 2.961 436 T HA 0.166 4.516 4.350 0.000 0.000 0.270 436 T C -0.208 174.514 174.700 0.036 0.000 0.926 436 T CA -0.652 61.477 62.100 0.050 0.000 1.112 436 T CB -0.353 68.574 68.868 0.099 0.000 0.926 436 T HN 0.415 nan 8.240 nan 0.000 0.612 437 S N 2.605 118.310 115.700 0.009 0.000 2.565 437 S HA 0.756 5.226 4.470 0.000 0.000 0.274 437 S C 0.858 175.480 174.600 0.038 0.000 1.309 437 S CA 0.037 58.244 58.200 0.012 0.000 1.043 437 S CB 0.958 64.150 63.200 -0.013 0.000 0.939 437 S HN 1.297 nan 8.310 nan 0.000 0.504 438 G N 2.630 111.458 108.800 0.045 0.000 2.362 438 G HA2 0.271 4.231 3.960 0.000 0.000 0.288 438 G HA3 0.271 4.231 3.960 0.000 0.000 0.288 438 G C -3.186 171.756 174.900 0.069 0.000 1.305 438 G CA -0.963 44.172 45.100 0.059 0.000 0.910 438 G HN 0.585 nan 8.290 nan 0.000 0.518 439 P HA 0.581 nan 4.420 nan 0.000 0.275 439 P C -0.449 176.918 177.300 0.111 0.000 1.270 439 P CA -0.241 62.906 63.100 0.077 0.000 0.791 439 P CB 0.570 32.309 31.700 0.065 0.000 1.089 440 R N -1.745 118.821 120.500 0.111 0.000 2.664 440 R HA 0.795 5.135 4.340 0.000 0.000 0.266 440 R C -2.041 174.343 176.300 0.139 0.000 1.046 440 R CA -1.026 55.168 56.100 0.158 0.000 0.885 440 R CB 0.871 31.260 30.300 0.148 0.000 1.254 440 R HN 0.572 nan 8.270 nan 0.000 0.465 441 A N 1.008 123.939 122.820 0.184 0.000 2.594 441 A HA 0.845 5.165 4.320 0.000 0.000 0.291 441 A C -1.234 176.429 177.584 0.132 0.000 1.105 441 A CA -0.433 51.681 52.037 0.129 0.000 0.694 441 A CB 1.808 20.866 19.000 0.096 0.000 1.291 441 A HN 1.030 nan 8.150 nan 0.000 0.410 442 A N 1.484 124.347 122.820 0.072 0.000 2.354 442 A HA 0.755 5.075 4.320 0.000 0.000 0.269 442 A C -2.469 175.117 177.584 0.003 0.000 1.109 442 A CA -1.407 50.647 52.037 0.028 0.000 0.800 442 A CB -0.195 18.812 19.000 0.010 0.000 1.045 442 A HN 0.546 nan 8.150 nan 0.000 0.489 443 P HA 0.352 nan 4.420 nan 0.000 0.286 443 P C -0.825 176.435 177.300 -0.066 0.000 1.261 443 P CA -0.288 62.780 63.100 -0.053 0.000 0.821 443 P CB 1.155 32.672 31.700 -0.305 0.000 1.013 444 E N 0.490 120.676 120.200 -0.023 0.000 2.214 444 E HA 0.524 4.874 4.350 0.000 0.000 0.274 444 E C -0.775 175.678 176.600 -0.245 0.000 0.977 444 E CA -1.076 55.233 56.400 -0.150 0.000 0.827 444 E CB 1.651 31.313 29.700 -0.063 0.000 1.130 444 E HN 0.138 nan 8.360 nan 0.000 0.394 445 V N 2.863 122.476 119.914 -0.501 0.000 2.686 445 V HA 0.365 4.485 4.120 0.000 0.000 0.306 445 V C -1.563 174.127 176.094 -0.673 0.000 1.065 445 V CA -0.811 61.230 62.300 -0.431 0.000 0.894 445 V CB 1.023 32.671 31.823 -0.291 0.000 1.004 445 V HN 0.573 nan 8.190 nan 0.000 0.424 446 Y N 2.235 122.454 120.300 -0.136 0.000 2.442 446 Y HA 0.831 5.381 4.550 -0.000 0.000 0.344 446 Y C 0.238 175.895 175.900 -0.405 0.000 0.976 446 Y CA -0.702 57.236 58.100 -0.269 0.000 1.040 446 Y CB 2.243 40.578 38.460 -0.207 0.000 1.228 446 Y HN 0.742 nan 8.280 nan 0.000 0.451 447 A N 3.028 125.598 122.820 -0.417 0.000 2.356 447 A HA 0.953 5.273 4.320 0.000 0.000 0.323 447 A C -1.608 175.615 177.584 -0.602 0.000 1.119 447 A CA -0.620 51.227 52.037 -0.316 0.000 0.790 447 A CB 0.855 19.809 19.000 -0.076 0.000 1.273 447 A HN 0.632 nan 8.150 nan 0.000 0.452 448 F N -0.461 119.606 119.950 0.195 0.000 2.626 448 F HA 0.711 5.238 4.527 0.000 0.000 0.311 448 F C 0.270 176.128 175.800 0.096 0.000 1.088 448 F CA -0.431 57.649 58.000 0.133 0.000 0.949 448 F CB 2.551 41.624 39.000 0.123 0.000 1.322 448 F HN 0.767 nan 8.300 nan 0.000 0.461 449 A N 0.916 123.885 122.820 0.249 0.000 2.381 449 A HA 0.677 4.997 4.320 0.000 0.000 0.299 449 A C -0.454 177.159 177.584 0.048 0.000 1.049 449 A CA -0.741 51.346 52.037 0.082 0.000 0.715 449 A CB 0.886 19.892 19.000 0.010 0.000 1.222 449 A HN 0.769 nan 8.150 nan 0.000 0.428 450 T N 1.151 115.706 114.554 0.002 0.000 2.898 450 T HA 0.595 4.945 4.350 0.000 0.000 0.301 450 T C -2.177 172.515 174.700 -0.013 0.000 1.049 450 T CA -0.989 61.113 62.100 0.002 0.000 1.095 450 T CB 0.269 69.133 68.868 -0.006 0.000 0.976 450 T HN 0.385 nan 8.240 nan 0.000 0.539 451 P HA 0.291 nan 4.420 nan 0.000 0.277 451 P C -0.494 176.836 177.300 0.050 0.000 1.271 451 P CA -0.808 62.300 63.100 0.014 0.000 0.795 451 P CB 0.301 32.019 31.700 0.030 0.000 1.101 452 E N 0.621 120.839 120.200 0.030 0.000 2.220 452 E HA -0.021 4.329 4.350 0.000 0.000 0.272 452 E C -0.788 175.882 176.600 0.116 0.000 1.099 452 E CA -0.387 56.053 56.400 0.066 0.000 0.907 452 E CB 0.218 29.937 29.700 0.032 0.000 1.022 452 E HN 0.357 nan 8.360 nan 0.000 0.428 453 W N 7.834 129.124 121.300 -0.016 0.000 2.266 453 W HA 0.173 4.833 4.660 -0.000 0.000 0.317 453 W C -2.157 174.360 176.519 -0.002 0.000 1.310 453 W CA -2.386 54.952 57.345 -0.012 0.000 1.207 453 W CB 0.831 30.283 29.460 -0.014 0.000 1.199 453 W HN 0.468 nan 8.180 nan 0.000 0.544 454 P HA 0.000 nan 4.420 nan 0.000 0.261 454 P C 0.609 177.895 177.300 -0.025 0.000 1.173 454 P CA 1.920 64.882 63.100 -0.229 0.000 0.760 454 P CB 0.558 32.040 31.700 -0.364 0.000 0.783 455 G N 3.060 111.874 108.800 0.022 0.000 3.079 455 G HA2 -0.251 3.709 3.960 0.000 0.000 0.214 455 G HA3 -0.251 3.709 3.960 0.000 0.000 0.214 455 G C 0.384 175.341 174.900 0.095 0.000 1.335 455 G CA 0.075 45.214 45.100 0.065 0.000 0.822 455 G HN 0.557 nan 8.290 nan 0.000 0.545 456 S N 2.092 117.881 115.700 0.149 0.000 3.940 456 S HA 0.376 4.846 4.470 0.000 0.000 0.210 456 S C 1.400 176.087 174.600 0.145 0.000 1.419 456 S CA 0.420 58.703 58.200 0.139 0.000 0.912 456 S CB 0.439 63.729 63.200 0.150 0.000 1.489 456 S HN 0.762 nan 8.310 nan 0.000 0.469 457 R N 0.017 120.593 120.500 0.126 0.000 2.310 457 R HA 0.200 4.540 4.340 0.000 0.000 0.202 457 R C -0.374 176.058 176.300 0.220 0.000 0.933 457 R CA 0.324 56.516 56.100 0.153 0.000 1.054 457 R CB -0.026 30.344 30.300 0.117 0.000 0.985 457 R HN 0.117 nan 8.270 nan 0.000 0.489 458 D N 1.492 121.995 120.400 0.172 0.000 2.363 458 D HA 0.053 4.693 4.640 0.000 0.000 0.214 458 D C -0.368 176.039 176.300 0.179 0.000 1.093 458 D CA 0.464 54.547 54.000 0.139 0.000 0.837 458 D CB 0.546 41.369 40.800 0.038 0.000 0.948 458 D HN 0.457 nan 8.370 nan 0.000 0.507 459 K N -0.572 119.981 120.400 0.255 0.000 2.527 459 K HA 0.663 4.983 4.320 0.000 0.000 0.260 459 K C -0.579 176.141 176.600 0.200 0.000 0.937 459 K CA -0.970 55.459 56.287 0.237 0.000 0.826 459 K CB 2.642 35.199 32.500 0.095 0.000 1.359 459 K HN -0.302 nan 8.250 nan 0.000 0.434 460 R N 0.848 121.430 120.500 0.137 0.000 2.774 460 R HA 0.438 4.778 4.340 0.000 0.000 0.272 460 R C -1.060 175.182 176.300 -0.097 0.000 1.000 460 R CA -1.135 54.950 56.100 -0.026 0.000 0.906 460 R CB 2.535 32.730 30.300 -0.176 0.000 1.227 460 R HN 0.719 nan 8.270 nan 0.000 0.468 461 T N 2.480 116.967 114.554 -0.111 0.000 2.794 461 T HA 0.467 4.817 4.350 0.000 0.000 0.280 461 T C 0.003 174.619 174.700 -0.140 0.000 0.987 461 T CA -0.600 61.417 62.100 -0.139 0.000 0.993 461 T CB 0.869 69.674 68.868 -0.105 0.000 0.939 461 T HN 0.185 nan 8.240 nan 0.000 0.449 462 L N 2.465 123.560 121.223 -0.214 0.000 2.322 462 L HA 0.801 5.141 4.340 0.000 0.000 0.279 462 L C 0.235 177.140 176.870 0.058 0.000 1.036 462 L CA -0.997 53.768 54.840 -0.125 0.000 0.807 462 L CB 1.361 43.219 42.059 -0.335 0.000 1.226 462 L HN 0.682 nan 8.230 nan 0.000 0.433 463 A N 1.976 124.974 122.820 0.297 0.000 2.374 463 A HA 0.704 5.024 4.320 0.000 0.000 0.317 463 A C -1.254 176.707 177.584 0.627 0.000 1.094 463 A CA -0.461 51.846 52.037 0.451 0.000 0.765 463 A CB 1.819 21.039 19.000 0.366 0.000 1.268 463 A HN 0.760 nan 8.150 nan 0.000 0.438 464 c N 3.089 122.052 118.600 0.604 0.000 2.516 464 c HA 0.637 5.207 4.570 0.000 0.000 0.338 464 c C -1.336 172.963 174.090 0.349 0.000 1.132 464 c CA -0.586 55.970 56.329 0.378 0.000 1.310 464 c CB 0.305 42.848 42.510 0.055 0.000 1.898 464 c HN 0.986 nan 8.230 nan 0.000 0.452 465 L N 7.393 128.810 121.223 0.323 0.000 2.275 465 L HA 0.770 5.110 4.340 0.000 0.000 0.288 465 L C -0.841 176.088 176.870 0.100 0.000 1.046 465 L CA 0.044 54.947 54.840 0.106 0.000 0.805 465 L CB 0.884 43.067 42.059 0.207 0.000 1.193 465 L HN 0.599 nan 8.230 nan 0.000 0.426 466 I N 5.667 126.258 120.570 0.034 0.000 2.410 466 I HA 0.470 4.640 4.170 0.000 0.000 0.286 466 I C -0.208 176.087 176.117 0.298 0.000 1.009 466 I CA -0.071 61.287 61.300 0.097 0.000 1.111 466 I CB 1.544 39.540 38.000 -0.006 0.000 1.262 466 I HN 0.749 nan 8.210 nan 0.000 0.443 467 Q N 4.140 124.121 119.800 0.302 0.000 2.587 467 Q HA 0.600 4.940 4.340 0.000 0.000 0.293 467 Q C -0.846 175.315 176.000 0.268 0.000 1.083 467 Q CA -1.061 54.920 55.803 0.297 0.000 0.792 467 Q CB 1.446 30.276 28.738 0.152 0.000 1.484 467 Q HN 0.398 nan 8.270 nan 0.000 0.446 468 N N -0.026 118.729 118.700 0.091 0.000 2.671 468 N HA -0.171 4.569 4.740 0.000 0.000 0.261 468 N C -1.565 174.002 175.510 0.095 0.000 1.053 468 N CA 1.477 54.546 53.050 0.032 0.000 0.732 468 N CB -1.608 36.914 38.487 0.058 0.000 0.887 468 N HN 0.621 nan 8.380 nan 0.000 0.546 469 F N -1.661 118.306 119.950 0.028 0.000 2.613 469 F HA 0.831 5.358 4.527 -0.000 0.000 0.310 469 F C -0.356 175.542 175.800 0.163 0.000 1.085 469 F CA -1.399 56.577 58.000 -0.039 0.000 0.945 469 F CB 1.421 40.230 39.000 -0.317 0.000 1.298 469 F HN 0.012 nan 8.300 nan 0.000 0.455 470 M N 0.244 120.095 119.600 0.418 0.000 2.534 470 M HA 0.648 5.128 4.480 0.000 0.000 0.280 470 M C -3.235 173.385 176.300 0.533 0.000 1.217 470 M CA -1.860 53.748 55.300 0.514 0.000 0.893 470 M CB 2.181 35.007 32.600 0.377 0.000 1.730 470 M HN 0.278 nan 8.290 nan 0.000 0.483 471 P HA 0.072 nan 4.420 nan 0.000 0.288 471 P C 0.072 177.563 177.300 0.319 0.000 1.291 471 P CA -0.132 63.158 63.100 0.318 0.000 0.766 471 P CB 0.236 32.038 31.700 0.170 0.000 1.242 472 E N -0.749 119.352 120.200 -0.166 0.000 2.274 472 E HA -0.111 4.239 4.350 0.000 0.000 0.194 472 E C -0.474 176.205 176.600 0.132 0.000 0.996 472 E CA 0.636 56.853 56.400 -0.304 0.000 0.840 472 E CB -0.652 28.526 29.700 -0.871 0.000 0.772 472 E HN 0.284 nan 8.360 nan 0.000 0.491 473 D N 1.928 122.403 120.400 0.125 0.000 2.368 473 D HA 0.173 4.813 4.640 0.000 0.000 0.268 473 D C -0.296 176.108 176.300 0.174 0.000 1.298 473 D CA 0.644 54.720 54.000 0.126 0.000 0.938 473 D CB 0.607 41.471 40.800 0.107 0.000 1.101 473 D HN 0.273 nan 8.370 nan 0.000 0.509 474 I N 0.688 121.346 120.570 0.146 0.000 2.722 474 I HA 0.197 4.367 4.170 0.000 0.000 0.295 474 I C -0.997 175.143 176.117 0.039 0.000 1.161 474 I CA -0.457 60.890 61.300 0.078 0.000 1.032 474 I CB 1.848 39.750 38.000 -0.164 0.000 1.244 474 I HN 0.030 nan 8.210 nan 0.000 0.421 475 S N 4.717 120.436 115.700 0.031 0.000 2.501 475 S HA 0.745 5.215 4.470 0.000 0.000 0.301 475 S C -0.898 173.673 174.600 -0.048 0.000 1.096 475 S CA -0.491 57.724 58.200 0.026 0.000 1.063 475 S CB 1.977 65.237 63.200 0.101 0.000 1.042 475 S HN 0.357 nan 8.310 nan 0.000 0.494 476 V N 3.718 123.590 119.914 -0.070 0.000 2.823 476 V HA 0.693 4.813 4.120 0.000 0.000 0.312 476 V C -0.670 175.291 176.094 -0.223 0.000 1.072 476 V CA -0.776 61.423 62.300 -0.167 0.000 0.937 476 V CB 1.869 33.593 31.823 -0.165 0.000 1.013 476 V HN 0.969 nan 8.190 nan 0.000 0.430 477 Q N 1.630 121.224 119.800 -0.344 0.000 2.522 477 Q HA 0.580 4.920 4.340 0.000 0.000 0.285 477 Q C -2.310 173.467 176.000 -0.371 0.000 0.982 477 Q CA -0.946 54.676 55.803 -0.301 0.000 0.805 477 Q CB 2.055 30.687 28.738 -0.176 0.000 1.457 477 Q HN 0.557 nan 8.270 nan 0.000 0.394 478 W N 1.108 122.308 121.300 -0.165 0.000 2.627 478 W HA 0.690 5.350 4.660 0.000 0.000 0.339 478 W C -1.175 175.377 176.519 0.055 0.000 1.058 478 W CA -0.557 56.767 57.345 -0.035 0.000 1.223 478 W CB 1.596 31.053 29.460 -0.006 0.000 1.389 478 W HN 0.517 nan 8.180 nan 0.000 0.541 479 L N 2.017 123.450 121.223 0.349 0.000 2.309 479 L HA 0.552 4.892 4.340 0.000 0.000 0.261 479 L C -0.566 176.499 176.870 0.324 0.000 1.021 479 L CA -1.022 53.971 54.840 0.255 0.000 0.823 479 L CB 2.012 44.150 42.059 0.132 0.000 1.366 479 L HN 0.445 nan 8.230 nan 0.000 0.423 480 H N 2.244 121.365 119.070 0.084 0.000 3.179 480 H HA 0.213 4.769 4.556 0.000 0.000 0.331 480 H C -0.839 174.462 175.328 -0.045 0.000 1.013 480 H CA -0.425 55.600 56.048 -0.039 0.000 1.430 480 H CB 1.181 30.923 29.762 -0.033 0.000 1.895 480 H HN 0.732 nan 8.280 nan 0.000 0.468 481 N N 3.289 121.738 118.700 -0.418 0.000 2.754 481 N HA -0.210 4.530 4.740 0.000 0.000 0.248 481 N C 0.332 175.776 175.510 -0.109 0.000 1.093 481 N CA 1.449 54.333 53.050 -0.277 0.000 0.699 481 N CB -1.212 37.107 38.487 -0.280 0.000 1.016 481 N HN 0.885 nan 8.380 nan 0.000 0.552 482 E N -2.630 117.533 120.200 -0.062 0.000 3.065 482 E HA -0.201 4.149 4.350 0.000 0.000 0.277 482 E C -1.155 175.456 176.600 0.018 0.000 1.008 482 E CA 1.161 57.554 56.400 -0.011 0.000 0.864 482 E CB -1.150 28.538 29.700 -0.019 0.000 1.439 482 E HN 0.424 nan 8.360 nan 0.000 0.445 483 V N 1.662 121.596 119.914 0.035 0.000 2.357 483 V HA 0.234 4.354 4.120 0.000 0.000 0.284 483 V C 0.515 176.674 176.094 0.109 0.000 1.018 483 V CA -0.255 62.084 62.300 0.065 0.000 0.841 483 V CB 1.531 33.391 31.823 0.061 0.000 0.991 483 V HN 0.258 nan 8.190 nan 0.000 0.437 484 Q N 4.604 124.467 119.800 0.105 0.000 2.255 484 Q HA 0.246 4.586 4.340 0.000 0.000 0.280 484 Q C -0.672 175.411 176.000 0.138 0.000 1.068 484 Q CA -0.091 55.786 55.803 0.124 0.000 0.911 484 Q CB 0.542 29.340 28.738 0.100 0.000 1.157 484 Q HN 0.646 nan 8.270 nan 0.000 0.380 485 L N 6.602 127.936 121.223 0.185 0.000 2.436 485 L HA 0.368 4.708 4.340 0.000 0.000 0.265 485 L C -1.723 175.241 176.870 0.157 0.000 1.168 485 L CA -2.040 52.906 54.840 0.177 0.000 0.815 485 L CB 0.205 42.392 42.059 0.214 0.000 1.109 485 L HN 0.663 nan 8.230 nan 0.000 0.462 486 P HA 0.050 nan 4.420 nan 0.000 0.272 486 P C -0.490 176.843 177.300 0.055 0.000 1.223 486 P CA -0.322 62.818 63.100 0.067 0.000 0.784 486 P CB 0.807 32.528 31.700 0.035 0.000 0.923 487 D N 1.501 121.895 120.400 -0.011 0.000 2.144 487 D HA -0.119 4.521 4.640 0.000 0.000 0.199 487 D C 1.965 178.085 176.300 -0.301 0.000 0.984 487 D CA 1.695 55.597 54.000 -0.162 0.000 0.834 487 D CB -0.718 40.006 40.800 -0.127 0.000 0.955 487 D HN 0.438 nan 8.370 nan 0.000 0.465 488 A N 0.698 123.432 122.820 -0.143 0.000 2.125 488 A HA -0.159 4.161 4.320 0.000 0.000 0.219 488 A C 2.079 179.592 177.584 -0.117 0.000 1.156 488 A CA 0.917 52.880 52.037 -0.124 0.000 0.671 488 A CB -0.225 18.736 19.000 -0.065 0.000 0.794 488 A HN -0.006 nan 8.150 nan 0.000 0.459 489 R N 0.047 120.495 120.500 -0.086 0.000 2.115 489 R HA -0.035 4.305 4.340 0.000 0.000 0.230 489 R C 0.611 176.886 176.300 -0.043 0.000 1.111 489 R CA 1.190 57.264 56.100 -0.044 0.000 0.976 489 R CB -0.402 29.907 30.300 0.015 0.000 0.870 489 R HN 0.927 nan 8.270 nan 0.000 0.445 490 H N -1.806 117.246 119.070 -0.031 0.000 2.731 490 H HA 0.477 5.033 4.556 0.000 0.000 0.368 490 H C -0.988 174.372 175.328 0.053 0.000 1.168 490 H CA -0.764 55.274 56.048 -0.016 0.000 1.181 490 H CB 1.757 31.561 29.762 0.071 0.000 1.743 490 H HN -0.096 nan 8.280 nan 0.000 0.547 491 S N 1.763 117.572 115.700 0.183 0.000 2.500 491 S HA 0.475 4.945 4.470 0.000 0.000 0.301 491 S C -0.766 174.010 174.600 0.294 0.000 1.092 491 S CA -0.755 57.535 58.200 0.149 0.000 1.030 491 S CB 1.757 64.999 63.200 0.070 0.000 1.031 491 S HN 0.691 nan 8.310 nan 0.000 0.483 492 T N 2.947 117.666 114.554 0.276 0.000 2.841 492 T HA 0.628 4.978 4.350 0.000 0.000 0.283 492 T C 0.391 175.207 174.700 0.194 0.000 1.000 492 T CA -0.652 61.613 62.100 0.274 0.000 0.977 492 T CB 1.555 70.589 68.868 0.278 0.000 0.979 492 T HN 0.908 nan 8.240 nan 0.000 0.446 493 T N 1.686 116.368 114.554 0.214 0.000 2.766 493 T HA 0.303 4.653 4.350 0.000 0.000 0.295 493 T C 0.027 174.798 174.700 0.118 0.000 1.024 493 T CA -1.004 61.197 62.100 0.169 0.000 1.018 493 T CB 0.436 69.443 68.868 0.233 0.000 1.002 493 T HN 0.324 nan 8.240 nan 0.000 0.532 494 Q N 1.175 121.016 119.800 0.069 0.000 2.293 494 Q HA 0.311 4.651 4.340 0.000 0.000 0.251 494 Q C -2.411 173.581 176.000 -0.013 0.000 0.930 494 Q CA -2.269 53.555 55.803 0.035 0.000 0.893 494 Q CB 0.349 29.098 28.738 0.018 0.000 1.215 494 Q HN 0.499 nan 8.270 nan 0.000 0.425 495 P HA 0.024 nan 4.420 nan 0.000 0.260 495 P C -0.419 176.819 177.300 -0.103 0.000 1.185 495 P CA 0.612 63.685 63.100 -0.046 0.000 0.763 495 P CB 0.470 32.136 31.700 -0.058 0.000 0.776 496 R N 2.576 122.895 120.500 -0.302 0.000 2.778 496 R HA 0.372 4.712 4.340 0.000 0.000 0.277 496 R C 0.033 176.269 176.300 -0.106 0.000 0.977 496 R CA -1.045 54.891 56.100 -0.273 0.000 0.950 496 R CB 1.667 31.626 30.300 -0.568 0.000 1.165 496 R HN 0.346 nan 8.270 nan 0.000 0.474 497 K N 1.480 121.895 120.400 0.025 0.000 2.379 497 K HA 0.057 4.377 4.320 0.000 0.000 0.284 497 K C 0.394 177.018 176.600 0.041 0.000 1.044 497 K CA -0.020 56.207 56.287 -0.099 0.000 0.974 497 K CB 0.695 33.142 32.500 -0.090 0.000 0.962 497 K HN 0.604 nan 8.250 nan 0.000 0.474 498 T N -0.603 113.965 114.554 0.024 0.000 2.726 498 T HA 0.035 4.385 4.350 0.000 0.000 0.294 498 T C 1.281 175.999 174.700 0.031 0.000 1.013 498 T CA -0.528 61.661 62.100 0.149 0.000 0.996 498 T CB 0.726 69.628 68.868 0.058 0.000 1.016 498 T HN 0.674 nan 8.240 nan 0.000 0.529 499 K N 0.041 120.451 120.400 0.017 0.000 2.103 499 K HA -0.009 4.311 4.320 0.000 0.000 0.207 499 K C 2.000 178.581 176.600 -0.032 0.000 1.048 499 K CA 1.363 57.646 56.287 -0.007 0.000 0.930 499 K CB -0.961 31.528 32.500 -0.018 0.000 0.716 499 K HN 0.623 nan 8.250 nan 0.000 0.444 500 G N 0.243 109.015 108.800 -0.047 0.000 2.583 500 G HA2 -0.091 3.869 3.960 0.000 0.000 0.215 500 G HA3 -0.091 3.869 3.960 0.000 0.000 0.215 500 G C 1.325 176.170 174.900 -0.092 0.000 1.481 500 G CA 0.714 45.779 45.100 -0.059 0.000 0.948 500 G HN 0.384 nan 8.290 nan 0.000 0.511 501 S N -1.747 113.873 115.700 -0.133 0.000 3.552 501 S HA 0.326 4.796 4.470 0.000 0.000 0.251 501 S C 1.317 175.704 174.600 -0.356 0.000 1.119 501 S CA 0.939 59.023 58.200 -0.194 0.000 0.830 501 S CB -0.591 62.535 63.200 -0.123 0.000 0.946 501 S HN 0.721 nan 8.310 nan 0.000 0.470 502 G N 0.999 109.627 108.800 -0.286 0.000 2.684 502 G HA2 0.448 4.408 3.960 0.000 0.000 0.255 502 G HA3 0.448 4.408 3.960 0.000 0.000 0.255 502 G C -0.703 173.856 174.900 -0.569 0.000 1.219 502 G CA -0.223 44.655 45.100 -0.371 0.000 0.901 502 G HN 0.323 nan 8.290 nan 0.000 0.548 503 F N -0.602 119.063 119.950 -0.476 0.000 2.432 503 F HA 0.621 5.148 4.527 -0.000 0.000 0.329 503 F C 0.237 175.581 175.800 -0.759 0.000 1.076 503 F CA -0.562 57.078 58.000 -0.599 0.000 1.018 503 F CB 1.890 40.482 39.000 -0.679 0.000 1.201 503 F HN 0.513 nan 8.300 nan 0.000 0.489 504 F N 0.640 120.461 119.950 -0.214 0.000 2.611 504 F HA 0.902 5.429 4.527 -0.000 0.000 0.324 504 F C -1.617 174.256 175.800 0.120 0.000 1.061 504 F CA -1.560 56.406 58.000 -0.057 0.000 0.954 504 F CB 1.481 40.435 39.000 -0.076 0.000 1.301 504 F HN 0.401 nan 8.300 nan 0.000 0.482 505 V N 2.120 122.230 119.914 0.328 0.000 3.000 505 V HA 0.544 4.664 4.120 0.000 0.000 0.300 505 V C -1.992 174.193 176.094 0.151 0.000 1.251 505 V CA -0.900 61.523 62.300 0.205 0.000 0.972 505 V CB 1.949 33.902 31.823 0.218 0.000 1.065 505 V HN 0.817 nan 8.190 nan 0.000 0.431 506 F N 3.412 123.553 119.950 0.317 0.000 2.432 506 F HA 0.800 5.327 4.527 0.000 0.000 0.329 506 F C 0.593 176.536 175.800 0.237 0.000 1.076 506 F CA -0.120 58.048 58.000 0.280 0.000 1.018 506 F CB 2.177 41.334 39.000 0.262 0.000 1.201 506 F HN 0.523 nan 8.300 nan 0.000 0.489 507 S N 2.450 118.436 115.700 0.476 0.000 2.557 507 S HA 0.570 5.040 4.470 0.000 0.000 0.291 507 S C -1.079 173.834 174.600 0.522 0.000 1.116 507 S CA -0.738 57.736 58.200 0.457 0.000 0.992 507 S CB 1.081 64.519 63.200 0.396 0.000 1.028 507 S HN 0.727 nan 8.310 nan 0.000 0.484 508 R N 3.107 123.831 120.500 0.373 0.000 2.589 508 R HA 0.807 5.147 4.340 0.000 0.000 0.293 508 R C -1.872 174.428 176.300 0.001 0.000 0.963 508 R CA -0.763 55.446 56.100 0.181 0.000 0.905 508 R CB 1.281 31.638 30.300 0.095 0.000 1.144 508 R HN 0.539 nan 8.270 nan 0.000 0.459 509 L N 2.502 123.559 121.223 -0.277 0.000 2.580 509 L HA 0.345 4.685 4.340 0.000 0.000 0.266 509 L C -1.386 175.235 176.870 -0.415 0.000 0.955 509 L CA -0.153 54.386 54.840 -0.502 0.000 0.886 509 L CB 2.112 43.405 42.059 -1.278 0.000 1.263 509 L HN 0.706 nan 8.230 nan 0.000 0.406 510 E N 3.998 124.043 120.200 -0.258 0.000 2.289 510 E HA 0.544 4.894 4.350 0.000 0.000 0.278 510 E C -0.516 175.961 176.600 -0.205 0.000 1.032 510 E CA -0.407 55.874 56.400 -0.197 0.000 0.854 510 E CB 1.800 31.429 29.700 -0.118 0.000 1.046 510 E HN 0.532 nan 8.360 nan 0.000 0.409 511 V N -0.213 119.591 119.914 -0.183 0.000 2.960 511 V HA 0.695 4.815 4.120 0.000 0.000 0.315 511 V C -0.019 176.112 176.094 0.061 0.000 1.087 511 V CA -0.892 61.329 62.300 -0.131 0.000 0.982 511 V CB 1.789 33.389 31.823 -0.372 0.000 1.039 511 V HN 0.765 nan 8.190 nan 0.000 0.437 512 T N -0.555 114.028 114.554 0.048 0.000 2.940 512 T HA 0.499 4.849 4.350 0.000 0.000 0.288 512 T C 0.783 175.243 174.700 -0.401 0.000 1.033 512 T CA -0.254 61.814 62.100 -0.053 0.000 1.033 512 T CB 1.955 70.767 68.868 -0.094 0.000 1.079 512 T HN 0.892 nan 8.240 nan 0.000 0.496 513 R N 0.600 120.631 120.500 -0.781 0.000 2.105 513 R HA -0.060 4.280 4.340 0.000 0.000 0.239 513 R C 2.514 178.201 176.300 -1.022 0.000 1.135 513 R CA 1.595 56.715 56.100 -1.632 0.000 0.967 513 R CB -0.999 28.812 30.300 -0.815 0.000 0.861 513 R HN 0.847 nan 8.270 nan 0.000 0.442 514 A N 0.774 123.300 122.820 -0.491 0.000 1.948 514 A HA -0.230 4.090 4.320 0.000 0.000 0.220 514 A C 1.851 179.312 177.584 -0.206 0.000 1.177 514 A CA 1.845 53.715 52.037 -0.277 0.000 0.636 514 A CB -0.384 18.524 19.000 -0.154 0.000 0.815 514 A HN 0.530 nan 8.150 nan 0.000 0.449 515 E N -1.483 118.613 120.200 -0.173 0.000 2.060 515 E HA -0.135 4.215 4.350 0.000 0.000 0.189 515 E C 1.862 178.574 176.600 0.186 0.000 0.974 515 E CA 1.208 57.618 56.400 0.016 0.000 0.808 515 E CB -0.277 29.421 29.700 -0.002 0.000 0.768 515 E HN 1.022 nan 8.360 nan 0.000 0.453 516 W N 1.639 123.092 121.300 0.255 0.000 2.518 516 W HA 0.102 4.762 4.660 -0.000 0.000 0.273 516 W C 1.307 177.928 176.519 0.170 0.000 1.247 516 W CA 0.401 57.927 57.345 0.301 0.000 1.288 516 W CB -0.278 29.411 29.460 0.382 0.000 1.107 516 W HN -0.098 nan 8.180 nan 0.000 0.586 517 E N 0.437 120.603 120.200 -0.056 0.000 2.208 517 E HA -0.226 4.124 4.350 0.000 0.000 0.193 517 E C 2.249 178.881 176.600 0.053 0.000 0.988 517 E CA 1.137 57.550 56.400 0.023 0.000 0.828 517 E CB -0.279 29.327 29.700 -0.157 0.000 0.763 517 E HN 0.326 nan 8.360 nan 0.000 0.478 518 Q N 1.393 121.218 119.800 0.041 0.000 2.049 518 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 518 Q C 0.324 176.353 176.000 0.049 0.000 0.971 518 Q CA 1.204 57.033 55.803 0.044 0.000 0.833 518 Q CB 0.325 29.097 28.738 0.057 0.000 0.896 518 Q HN -0.108 nan 8.270 nan 0.000 0.434 519 K N 1.205 121.662 120.400 0.096 0.000 2.690 519 K HA 0.095 4.415 4.320 0.000 0.000 0.264 519 K C -1.996 174.665 176.600 0.103 0.000 1.040 519 K CA -0.159 56.140 56.287 0.020 0.000 0.946 519 K CB 1.079 33.462 32.500 -0.195 0.000 1.268 519 K HN -0.126 nan 8.250 nan 0.000 0.473 520 D N 3.631 124.128 120.400 0.160 0.000 2.688 520 D HA 0.123 4.763 4.640 0.000 0.000 0.228 520 D C -1.103 175.293 176.300 0.160 0.000 1.116 520 D CA 0.382 54.538 54.000 0.260 0.000 1.023 520 D CB 0.096 41.057 40.800 0.268 0.000 1.100 520 D HN 0.595 nan 8.370 nan 0.000 0.487 521 E N 1.915 122.126 120.200 0.018 0.000 2.406 521 E HA 0.198 4.548 4.350 0.000 0.000 0.297 521 E C -1.613 174.937 176.600 -0.083 0.000 0.917 521 E CA -0.592 55.843 56.400 0.057 0.000 0.795 521 E CB 0.570 30.274 29.700 0.007 0.000 1.285 521 E HN 0.001 nan 8.360 nan 0.000 0.400 522 F N 3.890 123.988 119.950 0.246 0.000 2.493 522 F HA 0.498 5.025 4.527 0.000 0.000 0.329 522 F C -0.168 175.796 175.800 0.273 0.000 1.126 522 F CA -0.783 57.409 58.000 0.319 0.000 0.937 522 F CB 1.126 40.319 39.000 0.322 0.000 1.146 522 F HN 0.332 nan 8.300 nan 0.000 0.442 523 I N 2.907 123.692 120.570 0.358 0.000 2.385 523 I HA 0.260 4.430 4.170 0.000 0.000 0.294 523 I C -0.327 175.811 176.117 0.035 0.000 0.988 523 I CA -0.608 60.786 61.300 0.157 0.000 1.265 523 I CB 1.342 39.379 38.000 0.060 0.000 1.388 523 I HN 0.632 nan 8.210 nan 0.000 0.480 524 c N 7.925 126.373 118.600 -0.254 0.000 2.264 524 c HA 0.676 5.246 4.570 0.000 0.000 0.324 524 c C 0.022 173.840 174.090 -0.453 0.000 1.267 524 c CA -0.484 55.402 56.329 -0.738 0.000 1.618 524 c CB -0.316 41.638 42.510 -0.927 0.000 2.278 524 c HN 0.887 nan 8.230 nan 0.000 0.499 525 R N 4.293 124.535 120.500 -0.431 0.000 2.670 525 R HA 0.779 5.119 4.340 0.000 0.000 0.289 525 R C -1.035 175.110 176.300 -0.259 0.000 0.965 525 R CA -0.248 55.694 56.100 -0.262 0.000 0.899 525 R CB 1.805 32.013 30.300 -0.153 0.000 1.173 525 R HN 0.874 nan 8.270 nan 0.000 0.456 526 A N 3.209 125.912 122.820 -0.195 0.000 2.393 526 A HA 0.585 4.905 4.320 0.000 0.000 0.306 526 A C -1.304 176.225 177.584 -0.092 0.000 1.050 526 A CA -0.617 51.318 52.037 -0.170 0.000 0.724 526 A CB 1.954 20.817 19.000 -0.229 0.000 1.248 526 A HN 0.430 nan 8.150 nan 0.000 0.424 527 V N 3.687 123.583 119.914 -0.030 0.000 2.435 527 V HA 0.566 4.686 4.120 0.000 0.000 0.290 527 V C -0.259 175.872 176.094 0.062 0.000 1.030 527 V CA -0.273 62.049 62.300 0.037 0.000 0.881 527 V CB 1.399 33.303 31.823 0.135 0.000 0.983 527 V HN 0.965 nan 8.190 nan 0.000 0.445 528 H N 2.471 121.479 119.070 -0.103 0.000 3.079 528 H HA 0.286 4.842 4.556 -0.000 0.000 0.356 528 H C 0.507 175.713 175.328 -0.203 0.000 1.221 528 H CA -0.428 55.545 56.048 -0.125 0.000 1.185 528 H CB 2.374 32.027 29.762 -0.182 0.000 1.882 528 H HN 0.753 nan 8.280 nan 0.000 0.543 529 E N 2.492 122.289 120.200 -0.672 0.000 2.035 529 E HA -0.167 4.183 4.350 0.000 0.000 0.204 529 E C 0.814 177.232 176.600 -0.303 0.000 1.025 529 E CA 1.679 57.708 56.400 -0.617 0.000 0.835 529 E CB 0.007 29.450 29.700 -0.429 0.000 0.764 529 E HN 0.508 nan 8.360 nan 0.000 0.457 530 A N 0.724 123.531 122.820 -0.023 0.000 3.105 530 A HA 0.474 4.794 4.320 0.000 0.000 0.272 530 A C 0.077 177.716 177.584 0.091 0.000 1.466 530 A CA 0.112 52.189 52.037 0.067 0.000 1.101 530 A CB -0.318 18.764 19.000 0.137 0.000 1.065 530 A HN 0.223 nan 8.150 nan 0.000 0.643 531 A N -0.266 122.567 122.820 0.022 0.000 2.269 531 A HA 0.857 5.177 4.320 0.000 0.000 0.327 531 A C 0.227 177.788 177.584 -0.038 0.000 1.112 531 A CA -0.305 51.727 52.037 -0.008 0.000 0.865 531 A CB 1.078 20.066 19.000 -0.021 0.000 1.227 531 A HN 0.835 nan 8.150 nan 0.000 0.498 532 S N -0.757 114.919 115.700 -0.040 0.000 2.541 532 S HA 0.662 5.132 4.470 0.000 0.000 0.271 532 S C -2.209 172.367 174.600 -0.041 0.000 1.133 532 S CA -0.789 57.388 58.200 -0.039 0.000 0.876 532 S CB 1.673 64.855 63.200 -0.030 0.000 1.105 532 S HN 0.543 nan 8.310 nan 0.000 0.470 533 P HA 0.121 nan 4.420 nan 0.000 0.220 533 P C 0.500 177.779 177.300 -0.034 0.000 1.154 533 P CA 0.405 63.486 63.100 -0.032 0.000 0.837 533 P CB -0.069 31.615 31.700 -0.026 0.000 0.815 534 S N -0.129 115.551 115.700 -0.033 0.000 2.596 534 S HA 0.201 4.671 4.470 0.000 0.000 0.248 534 S C 0.335 174.911 174.600 -0.040 0.000 1.162 534 S CA -0.555 57.627 58.200 -0.031 0.000 1.185 534 S CB -0.805 62.383 63.200 -0.019 0.000 0.833 534 S HN 0.159 nan 8.310 nan 0.000 0.472 535 Q N -0.622 119.140 119.800 -0.063 0.000 2.481 535 Q HA -0.176 4.164 4.340 0.000 0.000 0.272 535 Q C -0.059 175.906 176.000 -0.058 0.000 1.157 535 Q CA 1.177 56.923 55.803 -0.095 0.000 0.935 535 Q CB -2.403 26.244 28.738 -0.152 0.000 1.338 535 Q HN 0.707 nan 8.270 nan 0.000 0.494 536 T N -1.296 113.230 114.554 -0.046 0.000 2.840 536 T HA 0.653 5.003 4.350 0.000 0.000 0.317 536 T C -1.585 173.077 174.700 -0.064 0.000 1.401 536 T CA -0.378 61.696 62.100 -0.043 0.000 1.028 536 T CB 2.144 70.998 68.868 -0.023 0.000 1.317 536 T HN 0.082 nan 8.240 nan 0.000 0.495 537 V N 4.096 123.956 119.914 -0.089 0.000 2.808 537 V HA 0.704 4.824 4.120 0.000 0.000 0.308 537 V C -0.902 175.109 176.094 -0.137 0.000 1.099 537 V CA -0.898 61.335 62.300 -0.112 0.000 0.920 537 V CB 1.814 33.558 31.823 -0.132 0.000 1.014 537 V HN 1.019 nan 8.190 nan 0.000 0.425 538 Q N 2.946 122.667 119.800 -0.132 0.000 2.421 538 Q HA 0.911 5.251 4.340 0.000 0.000 0.280 538 Q C -1.139 174.775 176.000 -0.143 0.000 1.085 538 Q CA -1.145 54.571 55.803 -0.145 0.000 0.807 538 Q CB 3.237 31.912 28.738 -0.106 0.000 1.405 538 Q HN 0.619 nan 8.270 nan 0.000 0.419 539 R N 0.566 120.972 120.500 -0.156 0.000 2.725 539 R HA 0.826 5.166 4.340 0.000 0.000 0.277 539 R C -1.631 174.620 176.300 -0.082 0.000 0.987 539 R CA -0.135 55.887 56.100 -0.131 0.000 0.901 539 R CB 2.469 32.661 30.300 -0.180 0.000 1.207 539 R HN 0.882 nan 8.270 nan 0.000 0.463 540 A N 1.910 124.708 122.820 -0.035 0.000 2.261 540 A HA 0.840 5.160 4.320 0.000 0.000 0.323 540 A C -1.082 176.535 177.584 0.055 0.000 1.107 540 A CA -0.545 51.510 52.037 0.032 0.000 0.883 540 A CB 1.654 20.674 19.000 0.034 0.000 1.251 540 A HN 0.631 nan 8.150 nan 0.000 0.502 541 V N -0.367 119.630 119.914 0.138 0.000 3.108 541 V HA 0.607 4.727 4.120 0.000 0.000 0.287 541 V C -0.822 175.407 176.094 0.226 0.000 1.436 541 V CA -0.222 62.166 62.300 0.147 0.000 1.001 541 V CB 2.169 34.083 31.823 0.153 0.000 1.141 541 V HN 1.159 nan 8.190 nan 0.000 0.443 542 S N 3.036 118.832 115.700 0.161 0.000 2.638 542 S HA 0.678 5.148 4.470 0.000 0.000 0.302 542 S C 0.349 174.992 174.600 0.072 0.000 1.096 542 S CA -0.163 58.139 58.200 0.169 0.000 0.953 542 S CB 1.970 65.237 63.200 0.111 0.000 1.107 542 S HN 0.701 nan 8.310 nan 0.000 0.503 543 V N 1.290 121.201 119.914 -0.006 0.000 2.685 543 V HA 0.099 4.219 4.120 0.000 0.000 0.244 543 V C 0.122 176.084 176.094 -0.220 0.000 1.054 543 V CA 0.686 62.846 62.300 -0.232 0.000 1.076 543 V CB -0.977 30.463 31.823 -0.639 0.000 0.725 543 V HN 0.940 nan 8.190 nan 0.000 0.467 544 N N 0.000 118.612 118.700 -0.147 0.000 1.763 544 N HA 0.000 4.740 4.740 0.000 0.000 0.220 544 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 544 N CB 0.000 38.466 38.487 -0.036 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667