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 1hkx_1_J DATA FIRST_RESID 337 DATA SEQUENCE TIEDEDTKVR KQEIIKVTEQ LIEAISNGDF ESYTKMCDPG MTAFEPEALG DATA SEQUENCE NLVEGLDFHR FYFENLWSRN SKPVHTTILN PHIHLMGDES ACIAYIRITQ DATA SEQUENCE YLDAGGIPRT AQSEETRVWH RRDGKWQIVH FHRSGAPSV 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 337 T HA 0.000 nan 4.350 nan 0.000 0.228 337 T C 0.000 174.700 174.700 -0.000 0.000 1.109 337 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 337 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 338 I N 2.566 123.136 120.570 0.001 0.000 2.764 338 I HA 0.307 4.477 4.170 0.000 0.000 0.294 338 I C 2.064 178.182 176.117 0.002 0.000 1.045 338 I CA -0.092 61.209 61.300 0.002 0.000 1.340 338 I CB 1.142 39.144 38.000 0.003 0.000 1.436 338 I HN 0.930 nan 8.210 nan 0.000 0.567 339 E N 2.001 122.203 120.200 0.003 0.000 2.233 339 E HA -0.259 4.091 4.350 0.000 0.000 0.199 339 E C 0.264 176.866 176.600 0.004 0.000 1.004 339 E CA 1.278 57.680 56.400 0.003 0.000 0.819 339 E CB -0.476 29.226 29.700 0.004 0.000 0.738 339 E HN 0.819 nan 8.360 nan 0.000 0.478 340 D N 0.151 120.554 120.400 0.005 0.000 2.206 340 D HA -0.078 4.562 4.640 0.000 0.000 0.272 340 D C 0.610 176.911 176.300 0.002 0.000 1.196 340 D CA 0.152 54.155 54.000 0.006 0.000 1.012 340 D CB 0.098 40.903 40.800 0.008 0.000 1.139 340 D HN -0.013 nan 8.370 nan 0.000 0.522 341 E N -1.327 118.873 120.200 -0.000 0.000 4.205 341 E HA -0.262 4.088 4.350 0.000 0.000 0.310 341 E C 1.149 177.744 176.600 -0.008 0.000 0.654 341 E CA 1.648 58.045 56.400 -0.005 0.000 1.279 341 E CB -1.707 27.990 29.700 -0.006 0.000 1.720 341 E HN 0.869 nan 8.360 nan 0.000 0.403 342 D N 0.995 121.392 120.400 -0.004 0.000 2.371 342 D HA -0.072 4.568 4.640 0.000 0.000 0.221 342 D C 1.490 177.787 176.300 -0.005 0.000 0.986 342 D CA 1.658 55.655 54.000 -0.005 0.000 0.899 342 D CB -0.598 40.202 40.800 -0.001 0.000 0.902 342 D HN 0.397 nan 8.370 nan 0.000 0.530 343 T N -0.457 114.095 114.554 -0.004 0.000 2.778 343 T HA -0.242 4.108 4.350 0.000 0.000 0.269 343 T C 1.800 176.488 174.700 -0.020 0.000 1.050 343 T CA 1.230 63.328 62.100 -0.004 0.000 1.137 343 T CB -0.430 68.437 68.868 -0.003 0.000 0.860 343 T HN 0.194 nan 8.240 nan 0.000 0.468 344 K N 0.656 121.040 120.400 -0.027 0.000 2.209 344 K HA 0.006 4.326 4.320 0.000 0.000 0.204 344 K C 2.281 178.856 176.600 -0.042 0.000 1.048 344 K CA 1.180 57.442 56.287 -0.041 0.000 0.940 344 K CB -0.362 32.115 32.500 -0.038 0.000 0.729 344 K HN 0.319 nan 8.250 nan 0.000 0.451 345 V N 0.848 120.745 119.914 -0.028 0.000 2.453 345 V HA -0.174 3.946 4.120 0.000 0.000 0.247 345 V C 2.318 178.397 176.094 -0.026 0.000 1.048 345 V CA 1.467 63.752 62.300 -0.025 0.000 1.049 345 V CB -0.426 31.390 31.823 -0.012 0.000 0.672 345 V HN 0.253 nan 8.190 nan 0.000 0.457 346 R N 0.351 120.842 120.500 -0.014 0.000 2.062 346 R HA -0.100 4.240 4.340 0.000 0.000 0.229 346 R C 2.403 178.659 176.300 -0.072 0.000 1.128 346 R CA 1.397 57.497 56.100 -0.001 0.000 0.960 346 R CB -0.162 30.159 30.300 0.036 0.000 0.855 346 R HN 0.418 nan 8.270 nan 0.000 0.432 347 K N -0.107 120.245 120.400 -0.079 0.000 2.032 347 K HA -0.245 4.075 4.320 0.000 0.000 0.209 347 K C 2.144 178.656 176.600 -0.148 0.000 1.048 347 K CA 1.757 57.973 56.287 -0.119 0.000 0.927 347 K CB -0.145 32.298 32.500 -0.096 0.000 0.712 347 K HN 0.091 nan 8.250 nan 0.000 0.441 348 Q N 1.515 121.248 119.800 -0.113 0.000 2.226 348 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 348 Q C 1.703 177.618 176.000 -0.142 0.000 0.975 348 Q CA 1.570 57.305 55.803 -0.114 0.000 0.866 348 Q CB -0.005 28.685 28.738 -0.079 0.000 0.915 348 Q HN 0.329 nan 8.270 nan 0.000 0.440 349 E N -0.639 119.475 120.200 -0.144 0.000 2.107 349 E HA -0.136 4.214 4.350 0.000 0.000 0.191 349 E C 1.698 178.090 176.600 -0.346 0.000 0.982 349 E CA 1.030 57.334 56.400 -0.160 0.000 0.809 349 E CB -0.074 29.597 29.700 -0.049 0.000 0.756 349 E HN 0.531 nan 8.360 nan 0.000 0.459 350 I N 0.857 121.151 120.570 -0.461 0.000 2.286 350 I HA -0.227 3.943 4.170 0.000 0.000 0.245 350 I C 2.290 178.116 176.117 -0.485 0.000 1.104 350 I CA 0.702 61.575 61.300 -0.712 0.000 1.397 350 I CB -0.087 37.523 38.000 -0.650 0.000 1.072 350 I HN 0.176 nan 8.210 nan 0.000 0.417 351 I N 0.664 121.055 120.570 -0.298 0.000 2.454 351 I HA -0.290 3.880 4.170 0.000 0.000 0.254 351 I C 2.574 178.566 176.117 -0.208 0.000 1.156 351 I CA 1.294 62.462 61.300 -0.220 0.000 1.433 351 I CB -0.371 37.531 38.000 -0.163 0.000 1.082 351 I HN 0.256 nan 8.210 nan 0.000 0.432 352 K N 0.927 121.197 120.400 -0.216 0.000 2.007 352 K HA -0.148 4.172 4.320 0.000 0.000 0.206 352 K C 2.172 178.664 176.600 -0.181 0.000 1.047 352 K CA 1.822 58.011 56.287 -0.164 0.000 0.937 352 K CB 0.003 32.425 32.500 -0.131 0.000 0.718 352 K HN 0.292 nan 8.250 nan 0.000 0.438 353 V N -0.982 118.746 119.914 -0.311 0.000 2.343 353 V HA -0.180 3.940 4.120 0.000 0.000 0.247 353 V C 1.959 177.946 176.094 -0.178 0.000 1.051 353 V CA 2.236 64.326 62.300 -0.349 0.000 1.036 353 V CB -1.245 30.101 31.823 -0.796 0.000 0.654 353 V HN 0.219 nan 8.190 nan 0.000 0.451 354 T N 0.463 114.908 114.554 -0.183 0.000 2.720 354 T HA -0.192 4.158 4.350 0.000 0.000 0.268 354 T C 1.837 176.551 174.700 0.024 0.000 1.037 354 T CA 2.213 64.388 62.100 0.125 0.000 1.144 354 T CB -0.386 68.493 68.868 0.018 0.000 0.864 354 T HN 0.698 nan 8.240 nan 0.000 0.444 355 E N 0.864 121.021 120.200 -0.072 0.000 2.106 355 E HA -0.136 4.214 4.350 0.000 0.000 0.192 355 E C 2.523 179.126 176.600 0.005 0.000 0.984 355 E CA 0.866 57.232 56.400 -0.057 0.000 0.806 355 E CB -0.097 29.557 29.700 -0.077 0.000 0.750 355 E HN 0.592 nan 8.360 nan 0.000 0.458 356 Q N 0.311 120.120 119.800 0.015 0.000 2.079 356 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 356 Q C 2.304 178.376 176.000 0.119 0.000 0.974 356 Q CA 0.824 56.659 55.803 0.055 0.000 0.840 356 Q CB -0.101 28.660 28.738 0.038 0.000 0.898 356 Q HN 0.188 nan 8.270 nan 0.000 0.430 357 L N 0.838 122.165 121.223 0.172 0.000 1.994 357 L HA -0.198 4.142 4.340 0.000 0.000 0.208 357 L C 2.051 179.042 176.870 0.201 0.000 1.071 357 L CA 1.481 56.465 54.840 0.240 0.000 0.745 357 L CB -0.397 41.855 42.059 0.322 0.000 0.892 357 L HN 0.195 nan 8.230 nan 0.000 0.431 358 I N -0.201 120.449 120.570 0.134 0.000 2.208 358 I HA -0.321 3.849 4.170 0.000 0.000 0.245 358 I C 2.546 178.715 176.117 0.085 0.000 1.097 358 I CA 1.661 63.015 61.300 0.090 0.000 1.363 358 I CB -1.319 36.703 38.000 0.035 0.000 1.051 358 I HN 0.513 nan 8.210 nan 0.000 0.413 359 E N 0.726 120.976 120.200 0.083 0.000 2.077 359 E HA -0.187 4.163 4.350 0.000 0.000 0.193 359 E C 2.316 178.991 176.600 0.124 0.000 0.989 359 E CA 1.336 57.786 56.400 0.083 0.000 0.800 359 E CB 0.055 29.796 29.700 0.068 0.000 0.746 359 E HN 0.471 nan 8.360 nan 0.000 0.452 360 A N 0.671 123.595 122.820 0.175 0.000 1.930 360 A HA -0.153 4.167 4.320 0.000 0.000 0.217 360 A C 2.074 179.846 177.584 0.314 0.000 1.175 360 A CA 1.051 53.239 52.037 0.252 0.000 0.627 360 A CB -0.496 18.683 19.000 0.297 0.000 0.815 360 A HN 0.254 nan 8.150 nan 0.000 0.443 361 I N -0.115 120.601 120.570 0.243 0.000 2.113 361 I HA -0.258 3.912 4.170 0.000 0.000 0.238 361 I C 2.754 178.819 176.117 -0.087 0.000 1.070 361 I CA 1.636 62.956 61.300 0.033 0.000 1.332 361 I CB -0.461 37.520 38.000 -0.031 0.000 1.044 361 I HN 0.241 nan 8.210 nan 0.000 0.402 362 S N 1.116 116.815 115.700 -0.001 0.000 2.374 362 S HA -0.211 4.259 4.470 0.000 0.000 0.227 362 S C 1.741 176.393 174.600 0.086 0.000 1.037 362 S CA 1.700 59.913 58.200 0.021 0.000 1.024 362 S CB -0.593 62.632 63.200 0.042 0.000 0.861 362 S HN 0.435 nan 8.310 nan 0.000 0.456 363 N N 0.930 119.704 118.700 0.123 0.000 2.120 363 N HA -0.014 4.726 4.740 0.000 0.000 0.188 363 N C 1.388 177.055 175.510 0.262 0.000 1.024 363 N CA 1.331 54.472 53.050 0.153 0.000 0.852 363 N CB -0.600 37.980 38.487 0.154 0.000 1.003 363 N HN 0.587 nan 8.380 nan 0.000 0.424 364 G N 0.663 109.653 108.800 0.317 0.000 2.226 364 G HA2 -0.191 3.769 3.960 0.000 0.000 0.176 364 G HA3 -0.191 3.769 3.960 0.000 0.000 0.176 364 G C -0.762 174.558 174.900 0.700 0.000 1.042 364 G CA -0.052 45.361 45.100 0.521 0.000 0.732 364 G HN 0.355 nan 8.290 nan 0.000 0.494 365 D N -0.016 120.740 120.400 0.593 0.000 2.522 365 D HA 0.370 5.010 4.640 0.000 0.000 0.218 365 D C 1.224 177.779 176.300 0.425 0.000 1.149 365 D CA -1.012 53.253 54.000 0.442 0.000 0.981 365 D CB -0.304 40.670 40.800 0.291 0.000 1.041 365 D HN 0.071 nan 8.370 nan 0.000 0.518 366 F N 2.646 122.702 119.950 0.177 0.000 2.171 366 F HA -0.126 4.401 4.527 0.000 0.000 0.300 366 F C 2.005 177.780 175.800 -0.041 0.000 1.090 366 F CA 1.622 59.459 58.000 -0.272 0.000 1.293 366 F CB 0.060 38.889 39.000 -0.285 0.000 1.013 366 F HN 0.419 nan 8.300 nan 0.000 0.486 367 E N -0.020 120.179 120.200 -0.000 0.000 2.049 367 E HA -0.224 4.126 4.350 0.000 0.000 0.198 367 E C 2.141 178.682 176.600 -0.098 0.000 1.007 367 E CA 2.417 58.777 56.400 -0.067 0.000 0.809 367 E CB -0.603 29.124 29.700 0.045 0.000 0.749 367 E HN 0.331 nan 8.360 nan 0.000 0.450 368 S N -0.617 115.086 115.700 0.004 0.000 2.368 368 S HA -0.174 4.296 4.470 0.000 0.000 0.225 368 S C 1.685 176.280 174.600 -0.008 0.000 1.030 368 S CA 1.109 59.325 58.200 0.027 0.000 0.999 368 S CB -0.704 62.556 63.200 0.100 0.000 0.844 368 S HN 0.448 nan 8.310 nan 0.000 0.459 369 Y N 2.847 123.055 120.300 -0.154 0.000 2.151 369 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 369 Y C 2.551 178.256 175.900 -0.324 0.000 1.166 369 Y CA 1.759 59.726 58.100 -0.221 0.000 1.163 369 Y CB -1.003 37.222 38.460 -0.391 0.000 0.974 369 Y HN 0.209 nan 8.280 nan 0.000 0.511 370 T N 0.064 114.339 114.554 -0.466 0.000 2.777 370 T HA -0.171 4.179 4.350 0.000 0.000 0.266 370 T C 1.767 176.318 174.700 -0.249 0.000 1.040 370 T CA 1.783 63.617 62.100 -0.443 0.000 1.141 370 T CB -0.177 68.424 68.868 -0.445 0.000 0.868 370 T HN 0.295 nan 8.240 nan 0.000 0.444 371 K N 0.695 120.998 120.400 -0.162 0.000 2.209 371 K HA 0.102 4.422 4.320 0.000 0.000 0.204 371 K C 2.077 178.653 176.600 -0.040 0.000 1.048 371 K CA 1.003 57.246 56.287 -0.073 0.000 0.940 371 K CB -0.132 32.350 32.500 -0.030 0.000 0.729 371 K HN 0.394 nan 8.250 nan 0.000 0.451 372 M N -0.270 119.283 119.600 -0.078 0.000 2.541 372 M HA 0.025 4.505 4.480 0.000 0.000 0.252 372 M C 0.261 176.505 176.300 -0.092 0.000 1.125 372 M CA 0.194 55.500 55.300 0.010 0.000 1.091 372 M CB 0.366 33.000 32.600 0.056 0.000 1.420 372 M HN 0.000 nan 8.290 nan 0.000 0.486 373 C N 1.829 120.978 119.300 -0.250 0.000 2.329 373 C HA 0.328 4.788 4.460 0.000 0.000 0.329 373 C C 0.402 175.328 174.990 -0.108 0.000 1.275 373 C CA -1.569 57.298 59.018 -0.253 0.000 1.726 373 C CB 0.767 28.241 27.740 -0.444 0.000 2.291 373 C HN 0.364 nan 8.230 nan 0.000 0.514 374 D N 3.471 123.844 120.400 -0.045 0.000 2.455 374 D HA 0.060 4.700 4.640 0.000 0.000 0.241 374 D C -1.524 174.768 176.300 -0.013 0.000 1.138 374 D CA -1.147 52.849 54.000 -0.007 0.000 0.877 374 D CB 1.260 42.064 40.800 0.006 0.000 1.187 374 D HN 0.234 nan 8.370 nan 0.000 0.451 375 P HA 0.007 nan 4.420 nan 0.000 0.219 375 P C 0.824 178.139 177.300 0.025 0.000 1.146 375 P CA 1.073 64.181 63.100 0.013 0.000 0.808 375 P CB 0.204 31.912 31.700 0.012 0.000 0.779 376 G N -0.726 108.079 108.800 0.008 0.000 3.609 376 G HA2 0.289 4.249 3.960 0.000 0.000 0.280 376 G HA3 0.289 4.249 3.960 0.000 0.000 0.280 376 G C 0.284 175.184 174.900 0.001 0.000 1.155 376 G CA -0.297 44.804 45.100 0.002 0.000 0.876 376 G HN 0.241 nan 8.290 nan 0.000 0.535 377 M N -0.444 119.170 119.600 0.023 0.000 2.228 377 M HA 0.539 5.019 4.480 0.000 0.000 0.351 377 M C -0.224 176.103 176.300 0.044 0.000 1.233 377 M CA 0.220 55.541 55.300 0.035 0.000 1.129 377 M CB 1.028 33.652 32.600 0.040 0.000 1.604 377 M HN -0.137 nan 8.290 nan 0.000 0.457 378 T N 2.787 117.354 114.554 0.022 0.000 2.859 378 T HA 0.842 5.192 4.350 0.000 0.000 0.281 378 T C -1.098 173.523 174.700 -0.131 0.000 1.005 378 T CA -0.389 61.684 62.100 -0.045 0.000 1.025 378 T CB 1.016 69.828 68.868 -0.094 0.000 0.977 378 T HN 0.901 nan 8.240 nan 0.000 0.458 379 A N 3.569 126.171 122.820 -0.363 0.000 2.486 379 A HA 0.801 5.121 4.320 0.000 0.000 0.300 379 A C -1.521 175.702 177.584 -0.602 0.000 1.048 379 A CA -0.639 50.950 52.037 -0.745 0.000 0.696 379 A CB 1.144 19.573 19.000 -0.953 0.000 1.278 379 A HN 0.827 nan 8.150 nan 0.000 0.405 380 F N 1.292 120.917 119.950 -0.541 0.000 2.460 380 F HA 0.511 5.038 4.527 0.000 0.000 0.341 380 F C 0.317 175.941 175.800 -0.293 0.000 1.130 380 F CA -0.182 57.554 58.000 -0.440 0.000 0.962 380 F CB 1.825 40.371 39.000 -0.757 0.000 1.171 380 F HN 0.796 nan 8.300 nan 0.000 0.436 381 E N 3.516 123.748 120.200 0.053 0.000 2.392 381 E HA 0.365 4.715 4.350 0.000 0.000 0.279 381 E C -2.789 173.864 176.600 0.087 0.000 0.964 381 E CA -2.196 54.275 56.400 0.120 0.000 0.777 381 E CB 2.140 31.970 29.700 0.217 0.000 1.249 381 E HN 0.099 nan 8.360 nan 0.000 0.449 382 P HA -0.190 nan 4.420 nan 0.000 0.217 382 P C 0.208 177.550 177.300 0.070 0.000 1.148 382 P CA 1.307 64.439 63.100 0.053 0.000 0.828 382 P CB 0.138 31.862 31.700 0.040 0.000 0.783 383 E N -1.104 119.154 120.200 0.096 0.000 2.516 383 E HA 0.039 4.389 4.350 0.000 0.000 0.199 383 E C 1.543 178.346 176.600 0.339 0.000 1.069 383 E CA 0.672 57.175 56.400 0.172 0.000 0.876 383 E CB -0.610 29.112 29.700 0.036 0.000 0.843 383 E HN 0.234 nan 8.360 nan 0.000 0.530 384 A N 0.087 123.006 122.820 0.165 0.000 2.431 384 A HA 0.246 4.566 4.320 0.000 0.000 0.239 384 A C 0.550 178.127 177.584 -0.011 0.000 1.230 384 A CA -0.358 51.675 52.037 -0.007 0.000 0.928 384 A CB -0.111 18.743 19.000 -0.244 0.000 1.006 384 A HN 0.231 nan 8.150 nan 0.000 0.520 385 L N -1.393 119.846 121.223 0.026 0.000 3.677 385 L HA -0.305 4.035 4.340 0.000 0.000 0.464 385 L C 1.263 178.118 176.870 -0.025 0.000 1.278 385 L CA 0.371 55.214 54.840 0.005 0.000 0.806 385 L CB -2.303 39.765 42.059 0.015 0.000 1.610 385 L HN 0.960 nan 8.230 nan 0.000 0.867 386 G N -1.656 107.118 108.800 -0.045 0.000 2.225 386 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 386 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 386 G C 0.326 175.212 174.900 -0.024 0.000 0.988 386 G CA 0.369 45.424 45.100 -0.075 0.000 0.625 386 G HN 0.533 nan 8.290 nan 0.000 0.527 387 N N 0.371 119.068 118.700 -0.005 0.000 2.498 387 N HA 0.472 5.212 4.740 0.000 0.000 0.287 387 N C -0.357 175.184 175.510 0.050 0.000 1.097 387 N CA -0.469 52.587 53.050 0.010 0.000 0.973 387 N CB 2.059 40.491 38.487 -0.090 0.000 1.153 387 N HN 0.268 nan 8.380 nan 0.000 0.472 388 L N 2.594 123.834 121.223 0.029 0.000 2.315 388 L HA 0.251 4.591 4.340 0.000 0.000 0.283 388 L C -0.511 176.170 176.870 -0.316 0.000 1.089 388 L CA -0.192 54.462 54.840 -0.310 0.000 0.833 388 L CB 0.562 42.339 42.059 -0.469 0.000 1.170 388 L HN 0.184 nan 8.230 nan 0.000 0.442 389 V N 5.250 124.936 119.914 -0.379 0.000 2.716 389 V HA 0.496 4.616 4.120 0.000 0.000 0.304 389 V C -0.069 175.899 176.094 -0.211 0.000 1.053 389 V CA -0.610 61.477 62.300 -0.355 0.000 0.984 389 V CB 1.811 33.273 31.823 -0.602 0.000 1.021 389 V HN 0.871 nan 8.190 nan 0.000 0.467 390 E N 1.489 121.621 120.200 -0.114 0.000 2.317 390 E HA 0.607 4.957 4.350 0.000 0.000 0.270 390 E C -0.146 176.489 176.600 0.059 0.000 0.885 390 E CA 0.260 56.641 56.400 -0.031 0.000 0.760 390 E CB 2.056 31.722 29.700 -0.057 0.000 1.227 390 E HN 1.119 nan 8.360 nan 0.000 0.434 391 G N 1.375 110.236 108.800 0.101 0.000 2.760 391 G HA2 -0.222 3.739 3.960 0.000 0.000 0.246 391 G HA3 -0.222 3.739 3.960 0.000 0.000 0.246 391 G C -0.172 174.905 174.900 0.295 0.000 1.359 391 G CA -0.182 45.008 45.100 0.150 0.000 0.861 391 G HN 0.433 nan 8.290 nan 0.000 0.541 392 L N 0.444 121.865 121.223 0.329 0.000 2.640 392 L HA 0.284 4.624 4.340 0.000 0.000 0.230 392 L C 2.167 179.365 176.870 0.547 0.000 1.123 392 L CA 0.826 55.995 54.840 0.548 0.000 0.900 392 L CB 0.312 42.625 42.059 0.423 0.000 1.146 392 L HN 0.698 nan 8.230 nan 0.000 0.484 393 D N 0.048 120.652 120.400 0.340 0.000 2.117 393 D HA -0.250 4.390 4.640 0.000 0.000 0.197 393 D C 2.020 178.421 176.300 0.167 0.000 0.987 393 D CA 1.153 55.285 54.000 0.220 0.000 0.829 393 D CB 0.191 41.082 40.800 0.151 0.000 0.961 393 D HN 0.344 nan 8.370 nan 0.000 0.460 394 F N 1.092 121.045 119.950 0.006 0.000 2.269 394 F HA -0.161 4.366 4.527 0.000 0.000 0.301 394 F C 2.242 178.017 175.800 -0.042 0.000 1.082 394 F CA 1.368 59.305 58.000 -0.104 0.000 1.360 394 F CB -0.054 38.807 39.000 -0.230 0.000 1.041 394 F HN 0.106 nan 8.300 nan 0.000 0.512 395 H N -0.788 118.494 119.070 0.355 0.000 2.535 395 H HA 0.088 4.644 4.556 0.000 0.000 0.273 395 H C 2.275 177.718 175.328 0.190 0.000 0.983 395 H CA 0.397 56.690 56.048 0.407 0.000 1.238 395 H CB -0.197 29.899 29.762 0.556 0.000 1.412 395 H HN 0.286 nan 8.280 nan 0.000 0.562 396 R N 0.562 121.047 120.500 -0.025 0.000 2.112 396 R HA -0.181 4.159 4.340 0.000 0.000 0.242 396 R C 2.059 178.187 176.300 -0.286 0.000 1.137 396 R CA 1.424 57.236 56.100 -0.479 0.000 0.944 396 R CB -0.710 29.293 30.300 -0.495 0.000 0.857 396 R HN 0.203 nan 8.270 nan 0.000 0.435 397 F N 0.547 120.230 119.950 -0.446 0.000 2.141 397 F HA -0.305 4.222 4.527 0.000 0.000 0.300 397 F C 1.707 177.116 175.800 -0.651 0.000 1.079 397 F CA 1.746 59.386 58.000 -0.600 0.000 1.264 397 F CB -0.343 38.152 39.000 -0.842 0.000 1.011 397 F HN 0.107 nan 8.300 nan 0.000 0.487 398 Y N -2.746 117.471 120.300 -0.139 0.000 2.516 398 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 398 Y C 1.622 177.227 175.900 -0.492 0.000 1.131 398 Y CA 0.361 58.296 58.100 -0.275 0.000 1.281 398 Y CB -0.498 37.876 38.460 -0.144 0.000 1.013 398 Y HN -0.056 nan 8.280 nan 0.000 0.554 399 F N -0.012 119.699 119.950 -0.398 0.000 2.773 399 F HA 0.074 4.601 4.527 0.000 0.000 0.304 399 F C 1.324 176.698 175.800 -0.710 0.000 1.129 399 F CA 0.177 57.902 58.000 -0.459 0.000 1.378 399 F CB -0.010 38.879 39.000 -0.185 0.000 1.095 399 F HN 0.122 nan 8.300 nan 0.000 0.565 400 E N -0.470 119.325 120.200 -0.675 0.000 2.357 400 E HA 0.060 4.410 4.350 0.000 0.000 0.190 400 E C 1.433 177.437 176.600 -0.994 0.000 1.022 400 E CA -0.012 55.990 56.400 -0.663 0.000 1.068 400 E CB -0.109 29.290 29.700 -0.502 0.000 1.465 400 E HN 0.084 nan 8.360 nan 0.000 0.503 401 N N 1.101 119.249 118.700 -0.919 0.000 2.396 401 N HA -0.038 4.702 4.740 0.000 0.000 0.180 401 N C 0.399 175.539 175.510 -0.616 0.000 1.028 401 N CA 0.457 53.071 53.050 -0.727 0.000 0.893 401 N CB 0.383 38.381 38.487 -0.814 0.000 0.967 401 N HN 0.106 nan 8.380 nan 0.000 0.440 402 L N 1.109 121.897 121.223 -0.726 0.000 2.356 402 L HA 0.111 4.451 4.340 0.000 0.000 0.282 402 L C -0.619 175.966 176.870 -0.476 0.000 1.132 402 L CA -0.086 54.486 54.840 -0.447 0.000 0.923 402 L CB -0.177 41.703 42.059 -0.300 0.000 1.278 402 L HN 0.155 nan 8.230 nan 0.000 0.436 403 W N 2.996 124.245 121.300 -0.085 0.000 1.505 403 W HA 0.213 4.873 4.660 0.000 0.000 0.300 403 W C 1.045 177.536 176.519 -0.047 0.000 0.826 403 W CA -0.633 56.672 57.345 -0.066 0.000 2.485 403 W CB 1.177 30.601 29.460 -0.061 0.000 2.163 403 W HN 0.422 nan 8.180 nan 0.000 0.518 404 S N -0.115 115.702 115.700 0.195 0.000 2.535 404 S HA 0.063 4.533 4.470 0.000 0.000 0.214 404 S C 1.686 176.353 174.600 0.111 0.000 0.980 404 S CA 0.223 58.489 58.200 0.111 0.000 0.907 404 S CB 0.167 63.394 63.200 0.044 0.000 0.790 404 S HN 0.373 nan 8.310 nan 0.000 0.510 405 R N 0.998 121.594 120.500 0.160 0.000 2.254 405 R HA 0.245 4.585 4.340 0.000 0.000 0.193 405 R C 1.178 177.539 176.300 0.102 0.000 0.929 405 R CA 0.255 56.433 56.100 0.130 0.000 1.038 405 R CB -0.166 30.220 30.300 0.143 0.000 1.009 405 R HN 0.120 nan 8.270 nan 0.000 0.512 406 N N 0.909 119.690 118.700 0.134 0.000 2.421 406 N HA -0.055 4.685 4.740 0.000 0.000 0.201 406 N C -0.232 175.230 175.510 -0.080 0.000 1.198 406 N CA 0.419 53.407 53.050 -0.104 0.000 0.838 406 N CB 0.385 38.613 38.487 -0.432 0.000 1.011 406 N HN 0.161 nan 8.380 nan 0.000 0.463 407 S N -2.345 113.356 115.700 0.002 0.000 2.790 407 S HA 0.120 4.590 4.470 0.000 0.000 0.213 407 S C -0.520 174.095 174.600 0.025 0.000 0.790 407 S CA -0.772 57.428 58.200 0.001 0.000 1.339 407 S CB -0.263 62.941 63.200 0.006 0.000 1.297 407 S HN 0.067 nan 8.310 nan 0.000 0.565 408 K N 1.651 122.075 120.400 0.040 0.000 2.604 408 K HA 0.336 4.656 4.320 0.000 0.000 0.313 408 K C -3.476 173.163 176.600 0.066 0.000 1.206 408 K CA -0.688 55.630 56.287 0.053 0.000 1.059 408 K CB 1.408 33.947 32.500 0.066 0.000 1.363 408 K HN 0.088 nan 8.250 nan 0.000 0.494 409 P HA -0.011 nan 4.420 nan 0.000 0.265 409 P C -0.672 176.684 177.300 0.094 0.000 1.187 409 P CA -0.244 62.896 63.100 0.066 0.000 0.766 409 P CB 0.555 32.284 31.700 0.048 0.000 0.820 410 V N -0.136 119.843 119.914 0.108 0.000 2.808 410 V HA 0.604 4.724 4.120 0.000 0.000 0.308 410 V C -1.046 175.143 176.094 0.158 0.000 1.099 410 V CA -0.851 61.531 62.300 0.137 0.000 0.920 410 V CB 1.933 33.836 31.823 0.133 0.000 1.014 410 V HN 0.535 nan 8.190 nan 0.000 0.425 411 H N 1.901 121.002 119.070 0.052 0.000 2.469 411 H HA 0.829 5.385 4.556 0.000 0.000 0.342 411 H C -0.380 174.975 175.328 0.045 0.000 1.115 411 H CA 0.197 56.267 56.048 0.038 0.000 1.204 411 H CB 2.069 31.845 29.762 0.022 0.000 1.492 411 H HN 0.961 nan 8.280 nan 0.000 0.499 412 T N 4.249 118.496 114.554 -0.513 0.000 2.856 412 T HA 0.434 4.784 4.350 0.000 0.000 0.283 412 T C -0.657 173.742 174.700 -0.501 0.000 1.008 412 T CA -0.715 61.174 62.100 -0.351 0.000 0.997 412 T CB 1.344 70.128 68.868 -0.140 0.000 0.992 412 T HN 0.647 nan 8.240 nan 0.000 0.454 413 T N 2.699 117.104 114.554 -0.249 0.000 2.876 413 T HA 0.615 4.965 4.350 0.000 0.000 0.289 413 T C -0.432 174.241 174.700 -0.046 0.000 1.014 413 T CA -0.531 61.481 62.100 -0.147 0.000 0.986 413 T CB 0.907 69.742 68.868 -0.056 0.000 1.021 413 T HN 0.419 nan 8.240 nan 0.000 0.458 414 I N 3.390 123.933 120.570 -0.045 0.000 2.404 414 I HA 0.481 4.651 4.170 0.000 0.000 0.293 414 I C -0.709 175.426 176.117 0.030 0.000 0.992 414 I CA -0.775 60.516 61.300 -0.016 0.000 1.149 414 I CB 1.344 39.230 38.000 -0.190 0.000 1.315 414 I HN 0.304 nan 8.210 nan 0.000 0.446 415 L N 5.409 126.695 121.223 0.105 0.000 2.354 415 L HA 0.437 4.777 4.340 0.000 0.000 0.269 415 L C 0.409 177.358 176.870 0.132 0.000 1.005 415 L CA -0.883 54.012 54.840 0.092 0.000 0.819 415 L CB 1.452 43.559 42.059 0.081 0.000 1.311 415 L HN 0.624 nan 8.230 nan 0.000 0.423 416 N N 1.113 119.877 118.700 0.107 0.000 2.699 416 N HA -0.131 4.609 4.740 0.000 0.000 0.256 416 N C -2.494 173.167 175.510 0.252 0.000 0.993 416 N CA 0.035 53.181 53.050 0.160 0.000 0.759 416 N CB -0.883 37.713 38.487 0.181 0.000 0.906 416 N HN 0.262 nan 8.380 nan 0.000 0.541 417 P HA 0.105 nan 4.420 nan 0.000 0.268 417 P C -0.626 176.724 177.300 0.084 0.000 1.205 417 P CA 0.656 63.850 63.100 0.157 0.000 0.771 417 P CB 0.441 32.153 31.700 0.020 0.000 0.858 418 H N 1.938 121.037 119.070 0.048 0.000 2.759 418 H HA 0.455 5.012 4.556 0.000 0.000 0.354 418 H C -0.385 174.911 175.328 -0.052 0.000 1.074 418 H CA -0.477 55.553 56.048 -0.031 0.000 1.226 418 H CB 1.557 31.305 29.762 -0.024 0.000 1.648 418 H HN 0.267 nan 8.280 nan 0.000 0.529 419 I N 2.761 123.277 120.570 -0.090 0.000 2.646 419 I HA 0.245 4.415 4.170 0.000 0.000 0.299 419 I C -0.312 175.678 176.117 -0.212 0.000 1.036 419 I CA -0.762 60.496 61.300 -0.070 0.000 1.074 419 I CB 2.303 40.263 38.000 -0.067 0.000 1.258 419 I HN 0.467 nan 8.210 nan 0.000 0.430 420 H N 5.785 124.900 119.070 0.076 0.000 2.727 420 H HA 0.370 4.926 4.556 0.000 0.000 0.330 420 H C -1.128 174.240 175.328 0.066 0.000 0.986 420 H CA -0.686 55.406 56.048 0.074 0.000 1.251 420 H CB 2.278 32.093 29.762 0.088 0.000 1.493 420 H HN 0.148 nan 8.280 nan 0.000 0.515 421 L N 4.392 125.707 121.223 0.153 0.000 2.260 421 L HA 0.179 4.519 4.340 0.000 0.000 0.289 421 L C 1.137 178.093 176.870 0.144 0.000 1.057 421 L CA -0.115 54.800 54.840 0.124 0.000 0.811 421 L CB 1.053 43.163 42.059 0.085 0.000 1.184 421 L HN 0.683 nan 8.230 nan 0.000 0.429 422 M N 1.976 121.667 119.600 0.153 0.000 2.382 422 M HA 0.289 4.769 4.480 0.000 0.000 0.247 422 M C 0.831 177.203 176.300 0.120 0.000 1.104 422 M CA 0.164 55.543 55.300 0.132 0.000 1.030 422 M CB 0.744 33.426 32.600 0.136 0.000 1.424 422 M HN 0.753 nan 8.290 nan 0.000 0.486 423 G N -1.474 107.406 108.800 0.133 0.000 2.450 423 G HA2 0.119 4.079 3.960 0.000 0.000 0.273 423 G HA3 0.119 4.079 3.960 0.000 0.000 0.273 423 G C -1.001 173.975 174.900 0.128 0.000 1.221 423 G CA -0.465 44.702 45.100 0.111 0.000 0.900 423 G HN 0.008 nan 8.290 nan 0.000 0.483 424 D N -0.032 120.424 120.400 0.093 0.000 2.407 424 D HA 0.128 4.768 4.640 0.000 0.000 0.208 424 D C 0.739 177.057 176.300 0.030 0.000 1.083 424 D CA 0.369 54.417 54.000 0.079 0.000 0.844 424 D CB 1.032 41.842 40.800 0.017 0.000 0.967 424 D HN 0.373 nan 8.370 nan 0.000 0.506 425 E N 0.192 120.410 120.200 0.030 0.000 2.539 425 E HA 0.058 4.408 4.350 0.000 0.000 0.215 425 E C 0.488 177.157 176.600 0.116 0.000 0.965 425 E CA 0.158 56.475 56.400 -0.138 0.000 1.019 425 E CB 1.095 30.666 29.700 -0.215 0.000 1.059 425 E HN 0.040 nan 8.360 nan 0.000 0.496 426 S N 0.330 116.225 115.700 0.326 0.000 2.557 426 S HA 0.828 5.298 4.470 0.000 0.000 0.291 426 S C -0.514 174.289 174.600 0.339 0.000 1.116 426 S CA -0.665 57.774 58.200 0.398 0.000 0.992 426 S CB 2.461 65.832 63.200 0.285 0.000 1.028 426 S HN 0.126 nan 8.310 nan 0.000 0.484 427 A N 1.229 124.227 122.820 0.296 0.000 2.498 427 A HA 0.853 5.173 4.320 0.000 0.000 0.298 427 A C -0.810 176.916 177.584 0.236 0.000 1.075 427 A CA -0.818 51.304 52.037 0.142 0.000 0.714 427 A CB 1.435 20.319 19.000 -0.193 0.000 1.299 427 A HN 1.584 nan 8.150 nan 0.000 0.407 428 C N 2.538 121.973 119.300 0.225 0.000 2.431 428 C HA 0.825 5.285 4.460 0.000 0.000 0.321 428 C C -0.884 174.267 174.990 0.267 0.000 1.202 428 C CA -0.492 58.681 59.018 0.260 0.000 1.398 428 C CB -0.528 27.354 27.740 0.238 0.000 2.047 428 C HN 0.887 nan 8.230 nan 0.000 0.465 429 I N 5.694 126.444 120.570 0.300 0.000 2.498 429 I HA 0.734 4.904 4.170 0.000 0.000 0.290 429 I C -0.214 176.091 176.117 0.313 0.000 1.032 429 I CA -0.098 61.385 61.300 0.305 0.000 1.073 429 I CB 1.677 39.881 38.000 0.340 0.000 1.251 429 I HN 0.913 nan 8.210 nan 0.000 0.426 430 A N 7.162 130.155 122.820 0.288 0.000 2.343 430 A HA 0.821 5.141 4.320 0.000 0.000 0.316 430 A C -1.576 176.155 177.584 0.245 0.000 1.104 430 A CA -0.327 51.807 52.037 0.162 0.000 0.768 430 A CB 0.882 19.946 19.000 0.108 0.000 1.213 430 A HN 0.777 nan 8.150 nan 0.000 0.456 431 Y N 0.537 120.881 120.300 0.074 0.000 2.656 431 Y HA 0.702 5.252 4.550 0.000 0.000 0.334 431 Y C -1.050 174.876 175.900 0.043 0.000 1.179 431 Y CA -1.708 56.431 58.100 0.066 0.000 1.050 431 Y CB 0.784 39.281 38.460 0.062 0.000 1.308 431 Y HN 0.423 nan 8.280 nan 0.000 0.456 432 I N 2.906 123.583 120.570 0.178 0.000 2.428 432 I HA 0.386 4.556 4.170 0.000 0.000 0.289 432 I C -0.081 176.161 176.117 0.209 0.000 1.019 432 I CA -0.343 61.016 61.300 0.098 0.000 1.351 432 I CB 1.429 39.479 38.000 0.083 0.000 1.412 432 I HN 0.770 nan 8.210 nan 0.000 0.513 433 R N 6.831 127.416 120.500 0.142 0.000 2.371 433 R HA 0.464 4.804 4.340 0.000 0.000 0.312 433 R C -1.116 175.242 176.300 0.096 0.000 0.980 433 R CA -0.610 55.599 56.100 0.182 0.000 0.867 433 R CB 0.824 31.253 30.300 0.214 0.000 1.163 433 R HN 0.418 nan 8.270 nan 0.000 0.492 434 I N 3.369 123.982 120.570 0.072 0.000 2.396 434 I HA 0.304 4.474 4.170 0.000 0.000 0.292 434 I C 0.124 176.263 176.117 0.037 0.000 0.999 434 I CA -0.355 60.975 61.300 0.049 0.000 1.310 434 I CB 1.655 39.676 38.000 0.036 0.000 1.404 434 I HN 0.565 nan 8.210 nan 0.000 0.496 435 T N 6.008 120.601 114.554 0.066 0.000 2.879 435 T HA 0.375 4.725 4.350 0.000 0.000 0.290 435 T C -0.324 174.438 174.700 0.104 0.000 0.993 435 T CA -0.651 61.504 62.100 0.090 0.000 0.975 435 T CB 1.603 70.555 68.868 0.141 0.000 0.981 435 T HN 0.424 nan 8.240 nan 0.000 0.439 436 Q N 2.854 122.703 119.800 0.082 0.000 2.400 436 Q HA 0.473 4.813 4.340 0.000 0.000 0.255 436 Q C -1.034 175.008 176.000 0.070 0.000 1.008 436 Q CA -0.808 55.003 55.803 0.013 0.000 0.841 436 Q CB 1.050 29.824 28.738 0.061 0.000 1.220 436 Q HN 0.778 nan 8.270 nan 0.000 0.474 437 Y N -0.654 119.671 120.300 0.042 0.000 2.602 437 Y HA 0.451 5.001 4.550 0.000 0.000 0.330 437 Y C -0.138 175.782 175.900 0.033 0.000 1.114 437 Y CA -1.275 56.847 58.100 0.037 0.000 1.182 437 Y CB 0.725 39.202 38.460 0.028 0.000 1.305 437 Y HN 0.315 nan 8.280 nan 0.000 0.502 438 L N 0.592 121.952 121.223 0.229 0.000 2.228 438 L HA 0.022 4.362 4.340 0.000 0.000 0.196 438 L C 1.185 178.151 176.870 0.160 0.000 1.162 438 L CA 1.246 56.156 54.840 0.118 0.000 0.801 438 L CB -0.756 41.361 42.059 0.096 0.000 0.983 438 L HN 0.896 nan 8.230 nan 0.000 0.471 439 D N 0.138 120.660 120.400 0.202 0.000 1.711 439 D HA -0.102 4.538 4.640 0.000 0.000 0.300 439 D C 1.340 177.772 176.300 0.219 0.000 1.097 439 D CA 1.553 55.651 54.000 0.164 0.000 0.964 439 D CB 0.008 40.874 40.800 0.110 0.000 1.518 439 D HN 0.388 nan 8.370 nan 0.000 0.541 440 A N -0.980 121.944 122.820 0.173 0.000 3.420 440 A HA -0.192 4.128 4.320 0.000 0.000 0.269 440 A C 1.481 179.133 177.584 0.114 0.000 1.122 440 A CA 2.710 54.836 52.037 0.148 0.000 1.023 440 A CB -1.712 17.484 19.000 0.325 0.000 1.099 440 A HN 0.790 nan 8.150 nan 0.000 0.860 441 G N -4.658 104.202 108.800 0.101 0.000 4.142 441 G HA2 0.519 4.479 3.960 0.000 0.000 0.200 441 G HA3 0.519 4.479 3.960 0.000 0.000 0.200 441 G C 0.993 175.927 174.900 0.057 0.000 0.811 441 G CA 1.571 46.711 45.100 0.067 0.000 0.855 441 G HN 2.265 nan 8.290 nan 0.000 0.455 442 G N -0.003 108.838 108.800 0.069 0.000 2.428 442 G HA2 -0.150 3.810 3.960 0.000 0.000 0.199 442 G HA3 -0.150 3.810 3.960 0.000 0.000 0.199 442 G C 0.318 175.239 174.900 0.036 0.000 1.005 442 G CA -0.029 45.101 45.100 0.051 0.000 0.671 442 G HN 0.766 nan 8.290 nan 0.000 0.485 443 I N 2.937 123.523 120.570 0.026 0.000 2.474 443 I HA 0.322 4.492 4.170 0.000 0.000 0.287 443 I C -2.036 174.060 176.117 -0.035 0.000 1.048 443 I CA -2.119 59.181 61.300 -0.001 0.000 1.383 443 I CB 1.196 39.194 38.000 -0.003 0.000 1.412 443 I HN -0.129 nan 8.210 nan 0.000 0.531 444 P HA 0.055 nan 4.420 nan 0.000 0.260 444 P C -0.834 176.349 177.300 -0.194 0.000 1.172 444 P CA 0.508 63.541 63.100 -0.112 0.000 0.760 444 P CB 0.355 32.011 31.700 -0.074 0.000 0.773 445 R N 1.728 121.976 120.500 -0.419 0.000 2.888 445 R HA 0.713 5.053 4.340 0.000 0.000 0.266 445 R C -0.484 175.441 176.300 -0.625 0.000 1.020 445 R CA -0.745 55.043 56.100 -0.521 0.000 0.963 445 R CB 1.867 31.812 30.300 -0.591 0.000 1.197 445 R HN 0.238 nan 8.270 nan 0.000 0.481 446 T N 0.710 115.069 114.554 -0.324 0.000 2.848 446 T HA 0.622 4.972 4.350 0.000 0.000 0.285 446 T C -1.116 173.587 174.700 0.005 0.000 0.995 446 T CA -0.615 61.392 62.100 -0.154 0.000 0.970 446 T CB 1.787 70.615 68.868 -0.067 0.000 0.976 446 T HN 0.656 nan 8.240 nan 0.000 0.441 447 A N 2.878 125.769 122.820 0.118 0.000 2.365 447 A HA 0.811 5.131 4.320 0.000 0.000 0.318 447 A C -0.540 177.104 177.584 0.100 0.000 1.091 447 A CA -0.707 51.432 52.037 0.170 0.000 0.763 447 A CB 1.623 20.795 19.000 0.287 0.000 1.248 447 A HN 0.732 nan 8.150 nan 0.000 0.442 448 Q N 0.307 120.150 119.800 0.073 0.000 2.359 448 Q HA 0.777 5.117 4.340 0.000 0.000 0.275 448 Q C -0.930 175.095 176.000 0.041 0.000 1.082 448 Q CA -0.348 55.486 55.803 0.052 0.000 0.849 448 Q CB 1.943 30.703 28.738 0.037 0.000 1.377 448 Q HN 1.354 nan 8.270 nan 0.000 0.452 449 S N 0.522 116.239 115.700 0.028 0.000 2.678 449 S HA 0.186 4.656 4.470 0.000 0.000 0.290 449 S C -1.620 172.965 174.600 -0.026 0.000 1.047 449 S CA -1.125 57.080 58.200 0.008 0.000 0.851 449 S CB 0.861 64.073 63.200 0.020 0.000 1.058 449 S HN 0.642 nan 8.310 nan 0.000 0.451 450 E N 1.885 122.049 120.200 -0.061 0.000 2.204 450 E HA 0.626 4.976 4.350 0.000 0.000 0.276 450 E C -0.897 175.588 176.600 -0.191 0.000 0.974 450 E CA -0.715 55.606 56.400 -0.133 0.000 0.815 450 E CB 1.655 31.285 29.700 -0.116 0.000 1.119 450 E HN 0.754 nan 8.360 nan 0.000 0.393 451 E N 1.286 121.246 120.200 -0.401 0.000 2.317 451 E HA 0.435 4.785 4.350 0.000 0.000 0.270 451 E C -1.026 175.332 176.600 -0.403 0.000 0.885 451 E CA -0.926 55.239 56.400 -0.392 0.000 0.760 451 E CB 2.407 31.788 29.700 -0.532 0.000 1.227 451 E HN 0.401 nan 8.360 nan 0.000 0.434 452 T N 2.039 116.513 114.554 -0.135 0.000 2.841 452 T HA 0.462 4.812 4.350 0.000 0.000 0.283 452 T C -0.665 174.055 174.700 0.034 0.000 1.000 452 T CA -0.833 61.251 62.100 -0.026 0.000 0.977 452 T CB 0.859 69.750 68.868 0.038 0.000 0.979 452 T HN 0.149 nan 8.240 nan 0.000 0.446 453 R N 2.436 122.979 120.500 0.071 0.000 2.502 453 R HA 0.509 4.849 4.340 0.000 0.000 0.300 453 R C -1.447 174.820 176.300 -0.054 0.000 0.984 453 R CA -0.608 55.464 56.100 -0.047 0.000 0.882 453 R CB 1.939 32.230 30.300 -0.014 0.000 1.180 453 R HN 0.389 nan 8.270 nan 0.000 0.444 454 V N 3.833 123.686 119.914 -0.102 0.000 2.347 454 V HA 0.375 4.495 4.120 0.000 0.000 0.280 454 V C -0.655 175.419 176.094 -0.033 0.000 1.021 454 V CA -0.746 61.581 62.300 0.045 0.000 0.847 454 V CB 0.962 32.880 31.823 0.158 0.000 0.990 454 V HN 0.579 nan 8.190 nan 0.000 0.444 455 W N 3.944 125.324 121.300 0.133 0.000 2.469 455 W HA 0.581 5.241 4.660 0.000 0.000 0.320 455 W C 0.130 176.894 176.519 0.408 0.000 1.086 455 W CA -0.305 57.152 57.345 0.185 0.000 1.211 455 W CB 0.863 30.276 29.460 -0.079 0.000 1.298 455 W HN 0.538 nan 8.180 nan 0.000 0.525 456 H N 3.351 122.812 119.070 0.651 0.000 2.759 456 H HA 0.464 5.020 4.556 0.000 0.000 0.354 456 H C -1.210 174.365 175.328 0.412 0.000 1.074 456 H CA -1.002 55.342 56.048 0.493 0.000 1.226 456 H CB 1.708 31.622 29.762 0.254 0.000 1.648 456 H HN 0.581 nan 8.280 nan 0.000 0.529 457 R N 4.117 124.407 120.500 -0.350 0.000 2.393 457 R HA 0.368 4.708 4.340 0.000 0.000 0.310 457 R C -0.054 175.985 176.300 -0.435 0.000 0.968 457 R CA -0.418 55.385 56.100 -0.495 0.000 0.867 457 R CB 1.374 30.927 30.300 -1.244 0.000 1.124 457 R HN 0.749 nan 8.270 nan 0.000 0.450 458 R N 0.780 121.191 120.500 -0.148 0.000 1.634 458 R HA 0.085 4.425 4.340 0.000 0.000 0.119 458 R C -0.160 176.071 176.300 -0.115 0.000 1.930 458 R CA 0.181 56.253 56.100 -0.047 0.000 1.862 458 R CB 0.037 30.372 30.300 0.058 0.000 1.272 458 R HN 0.699 nan 8.270 nan 0.000 0.535 459 D N 0.759 121.117 120.400 -0.070 0.000 2.688 459 D HA 0.074 4.714 4.640 0.000 0.000 0.228 459 D C 0.487 176.722 176.300 -0.108 0.000 1.116 459 D CA 0.646 54.599 54.000 -0.078 0.000 1.023 459 D CB 0.368 41.143 40.800 -0.043 0.000 1.100 459 D HN 0.748 nan 8.370 nan 0.000 0.487 460 G N 1.492 110.187 108.800 -0.176 0.000 2.234 460 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 460 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 460 G C 0.310 175.071 174.900 -0.231 0.000 0.987 460 G CA 0.474 45.453 45.100 -0.202 0.000 0.625 460 G HN 0.657 nan 8.290 nan 0.000 0.532 461 K N -0.270 120.021 120.400 -0.182 0.000 2.164 461 K HA 0.531 4.851 4.320 0.000 0.000 0.258 461 K C -0.602 175.944 176.600 -0.090 0.000 0.951 461 K CA -1.165 55.061 56.287 -0.102 0.000 0.844 461 K CB 0.820 33.317 32.500 -0.005 0.000 1.099 461 K HN 0.162 nan 8.250 nan 0.000 0.435 462 W N 2.967 124.285 121.300 0.029 0.000 2.315 462 W HA 0.258 4.918 4.660 0.000 0.000 0.316 462 W C -0.035 176.683 176.519 0.331 0.000 1.211 462 W CA -0.283 57.131 57.345 0.114 0.000 1.201 462 W CB 1.298 30.698 29.460 -0.099 0.000 1.184 462 W HN 0.420 nan 8.180 nan 0.000 0.544 463 Q N 3.238 123.496 119.800 0.763 0.000 2.421 463 Q HA 0.468 4.808 4.340 0.000 0.000 0.280 463 Q C -0.558 175.644 176.000 0.337 0.000 1.085 463 Q CA -1.203 54.906 55.803 0.510 0.000 0.807 463 Q CB 2.714 31.606 28.738 0.257 0.000 1.405 463 Q HN 0.500 nan 8.270 nan 0.000 0.419 464 I N -0.828 119.634 120.570 -0.180 0.000 2.395 464 I HA 0.243 4.413 4.170 0.000 0.000 0.289 464 I C 0.828 176.879 176.117 -0.110 0.000 1.023 464 I CA -0.616 60.426 61.300 -0.430 0.000 1.350 464 I CB 0.813 38.365 38.000 -0.747 0.000 1.409 464 I HN 0.533 nan 8.210 nan 0.000 0.507 465 V N 1.635 121.542 119.914 -0.012 0.000 3.565 465 V HA 0.293 4.414 4.120 0.000 0.000 0.260 465 V C 0.278 176.428 176.094 0.094 0.000 1.231 465 V CA 0.642 62.965 62.300 0.039 0.000 1.100 465 V CB -1.165 30.689 31.823 0.051 0.000 0.807 465 V HN 1.014 nan 8.190 nan 0.000 0.454 466 H N 0.256 119.308 119.070 -0.029 0.000 3.112 466 H HA 0.583 5.140 4.556 0.000 0.000 0.347 466 H C -1.603 173.782 175.328 0.096 0.000 1.188 466 H CA -1.192 54.845 56.048 -0.019 0.000 1.240 466 H CB 1.912 31.641 29.762 -0.055 0.000 1.920 466 H HN 0.297 nan 8.280 nan 0.000 0.535 467 F N 2.080 121.503 119.950 -0.878 0.000 2.619 467 F HA 0.522 5.049 4.527 0.000 0.000 0.308 467 F C -1.789 173.718 175.800 -0.489 0.000 1.097 467 F CA -0.782 56.867 58.000 -0.586 0.000 0.953 467 F CB 1.642 40.482 39.000 -0.267 0.000 1.287 467 F HN 0.698 nan 8.300 nan 0.000 0.446 468 H N 3.002 122.015 119.070 -0.095 0.000 2.744 468 H HA 0.532 5.088 4.556 0.000 0.000 0.339 468 H C -1.259 174.141 175.328 0.120 0.000 1.004 468 H CA -0.930 55.139 56.048 0.034 0.000 1.257 468 H CB 1.199 31.049 29.762 0.146 0.000 1.552 468 H HN 0.824 nan 8.280 nan 0.000 0.522 469 R N 3.328 124.101 120.500 0.456 0.000 2.664 469 R HA 0.461 4.801 4.340 0.000 0.000 0.286 469 R C -1.263 175.172 176.300 0.224 0.000 0.967 469 R CA -0.700 55.560 56.100 0.266 0.000 0.933 469 R CB 2.063 32.515 30.300 0.253 0.000 1.146 469 R HN 0.594 nan 8.270 nan 0.000 0.468 470 S N 0.457 116.208 115.700 0.084 0.000 2.594 470 S HA 0.715 5.186 4.470 0.000 0.000 0.296 470 S C -0.052 174.563 174.600 0.025 0.000 1.124 470 S CA 0.121 58.348 58.200 0.044 0.000 1.011 470 S CB 1.919 65.107 63.200 -0.019 0.000 1.016 470 S HN 0.989 nan 8.310 nan 0.000 0.485 471 G N 1.954 110.770 108.800 0.028 0.000 1.920 471 G HA2 0.366 4.326 3.960 0.000 0.000 0.210 471 G HA3 0.366 4.326 3.960 0.000 0.000 0.210 471 G C -0.047 174.868 174.900 0.026 0.000 1.302 471 G CA 0.020 45.135 45.100 0.024 0.000 1.333 471 G HN 1.891 nan 8.290 nan 0.000 0.452 472 A N -0.474 122.360 122.820 0.024 0.000 2.263 472 A HA 0.542 4.862 4.320 0.000 0.000 0.224 472 A C -1.210 176.363 177.584 -0.018 0.000 2.879 472 A CA 1.081 53.123 52.037 0.007 0.000 1.767 472 A CB -0.920 18.083 19.000 0.004 0.000 0.207 472 A HN 0.606 nan 8.150 nan 0.000 0.702 473 P HA 0.381 nan 4.420 nan 0.000 0.214 473 P C 0.726 177.973 177.300 -0.088 0.000 1.110 473 P CA 0.808 63.887 63.100 -0.035 0.000 0.659 473 P CB 0.256 31.958 31.700 0.003 0.000 0.803 474 S N -2.531 113.118 115.700 -0.084 0.000 2.625 474 S HA 0.732 5.202 4.470 0.000 0.000 0.271 474 S C -1.123 173.417 174.600 -0.100 0.000 1.161 474 S CA -0.109 58.001 58.200 -0.151 0.000 0.820 474 S CB 0.618 63.705 63.200 -0.189 0.000 1.137 474 S HN 0.326 nan 8.310 nan 0.000 0.470 475 V N 0.000 119.848 119.914 -0.109 0.000 2.409 475 V HA 0.000 4.120 4.120 0.000 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556