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_B DATA FIRST_RESID 340 DATA SEQUENCE DEDTKVRKQE IIKVTEQLIE AISNGDFESY TKMCDPGMTA FEPEALGNLV DATA SEQUENCE EGLDFHRFYF ENLWSRNSKP VHTTILNPHI HLMGDESACI AYIRITQYLD DATA SEQUENCE AGGIPRTAQS EETRVWHRRD GKWQIVHFHR SGAPSV 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 340 D HA 0.000 nan 4.640 nan 0.000 0.175 340 D C 0.000 176.301 176.300 0.001 0.000 2.045 340 D CA 0.000 54.003 54.000 0.004 0.000 0.868 340 D CB 0.000 40.805 40.800 0.009 0.000 0.688 341 E N 0.870 121.069 120.200 -0.003 0.000 3.812 341 E HA -0.231 4.122 4.350 0.005 0.000 0.321 341 E C 0.942 177.538 176.600 -0.007 0.000 0.674 341 E CA 1.862 58.258 56.400 -0.007 0.000 1.113 341 E CB -1.633 28.062 29.700 -0.008 0.000 1.602 341 E HN 0.744 nan 8.360 nan 0.000 0.440 342 D N -0.160 120.239 120.400 -0.001 0.000 2.289 342 D HA -0.034 4.609 4.640 0.005 0.000 0.207 342 D C 1.555 177.856 176.300 0.001 0.000 0.966 342 D CA 1.595 55.596 54.000 0.001 0.000 0.868 342 D CB -0.556 40.248 40.800 0.008 0.000 0.943 342 D HN 0.364 nan 8.370 nan 0.000 0.514 343 T N -1.257 113.297 114.554 0.001 0.000 2.915 343 T HA -0.149 4.204 4.350 0.005 0.000 0.269 343 T C 1.922 176.610 174.700 -0.020 0.000 1.071 343 T CA 1.228 63.327 62.100 -0.001 0.000 1.132 343 T CB -0.137 68.732 68.868 0.001 0.000 0.878 343 T HN -0.001 nan 8.240 nan 0.000 0.479 344 K N 1.662 122.048 120.400 -0.023 0.000 2.057 344 K HA -0.010 4.313 4.320 0.005 0.000 0.206 344 K C 2.332 178.907 176.600 -0.040 0.000 1.050 344 K CA 1.716 57.982 56.287 -0.035 0.000 0.935 344 K CB -0.829 31.654 32.500 -0.029 0.000 0.715 344 K HN 0.462 nan 8.250 nan 0.000 0.439 345 V N -1.674 118.223 119.914 -0.029 0.000 2.719 345 V HA 0.002 4.125 4.120 0.005 0.000 0.252 345 V C 2.038 178.111 176.094 -0.035 0.000 1.065 345 V CA 1.097 63.379 62.300 -0.031 0.000 1.086 345 V CB -0.506 31.306 31.823 -0.017 0.000 0.700 345 V HN 0.157 nan 8.190 nan 0.000 0.467 346 R N 0.673 121.160 120.500 -0.022 0.000 2.075 346 R HA -0.026 4.317 4.340 0.005 0.000 0.232 346 R C 2.494 178.741 176.300 -0.089 0.000 1.126 346 R CA 1.740 57.830 56.100 -0.017 0.000 0.963 346 R CB -0.333 29.979 30.300 0.020 0.000 0.858 346 R HN 0.517 nan 8.270 nan 0.000 0.435 347 K N 0.167 120.513 120.400 -0.091 0.000 2.097 347 K HA -0.190 4.133 4.320 0.005 0.000 0.205 347 K C 2.140 178.647 176.600 -0.154 0.000 1.050 347 K CA 1.165 57.375 56.287 -0.129 0.000 0.938 347 K CB -0.009 32.431 32.500 -0.101 0.000 0.718 347 K HN -0.016 nan 8.250 nan 0.000 0.442 348 Q N 1.691 121.418 119.800 -0.121 0.000 2.167 348 Q HA -0.198 4.145 4.340 0.005 0.000 0.202 348 Q C 1.765 177.671 176.000 -0.157 0.000 0.970 348 Q CA 1.724 57.454 55.803 -0.122 0.000 0.855 348 Q CB -0.002 28.685 28.738 -0.085 0.000 0.911 348 Q HN 0.273 nan 8.270 nan 0.000 0.438 349 E N -0.307 119.797 120.200 -0.160 0.000 2.051 349 E HA -0.176 4.177 4.350 0.005 0.000 0.192 349 E C 1.489 177.853 176.600 -0.393 0.000 0.991 349 E CA 1.551 57.837 56.400 -0.189 0.000 0.799 349 E CB -0.418 29.227 29.700 -0.092 0.000 0.748 349 E HN 0.413 nan 8.360 nan 0.000 0.449 350 I N 0.752 121.017 120.570 -0.508 0.000 2.286 350 I HA -0.183 3.990 4.170 0.005 0.000 0.248 350 I C 2.251 178.056 176.117 -0.518 0.000 1.115 350 I CA 1.016 61.867 61.300 -0.748 0.000 1.392 350 I CB -0.394 37.224 38.000 -0.636 0.000 1.065 350 I HN 0.281 nan 8.210 nan 0.000 0.418 351 I N -0.008 120.373 120.570 -0.315 0.000 2.286 351 I HA -0.324 3.849 4.170 0.005 0.000 0.248 351 I C 2.481 178.466 176.117 -0.221 0.000 1.115 351 I CA 1.219 62.383 61.300 -0.227 0.000 1.392 351 I CB -0.354 37.545 38.000 -0.167 0.000 1.065 351 I HN 0.233 nan 8.210 nan 0.000 0.418 352 K N 1.069 121.333 120.400 -0.227 0.000 2.057 352 K HA -0.152 4.171 4.320 0.005 0.000 0.206 352 K C 2.071 178.554 176.600 -0.195 0.000 1.050 352 K CA 1.774 57.955 56.287 -0.176 0.000 0.935 352 K CB -0.008 32.407 32.500 -0.141 0.000 0.715 352 K HN 0.298 nan 8.250 nan 0.000 0.439 353 V N -1.349 118.365 119.914 -0.334 0.000 2.515 353 V HA -0.153 3.970 4.120 0.005 0.000 0.250 353 V C 1.867 177.848 176.094 -0.188 0.000 1.058 353 V CA 2.107 64.188 62.300 -0.365 0.000 1.064 353 V CB -1.075 30.265 31.823 -0.805 0.000 0.675 353 V HN 0.243 nan 8.190 nan 0.000 0.461 354 T N 0.285 114.734 114.554 -0.175 0.000 2.777 354 T HA -0.146 4.207 4.350 0.005 0.000 0.266 354 T C 1.829 176.539 174.700 0.016 0.000 1.040 354 T CA 2.006 64.178 62.100 0.120 0.000 1.141 354 T CB -0.281 68.614 68.868 0.045 0.000 0.868 354 T HN 0.650 nan 8.240 nan 0.000 0.444 355 E N 0.876 121.030 120.200 -0.077 0.000 2.077 355 E HA -0.145 4.208 4.350 0.005 0.000 0.193 355 E C 2.521 179.113 176.600 -0.013 0.000 0.989 355 E CA 0.977 57.334 56.400 -0.071 0.000 0.800 355 E CB -0.062 29.586 29.700 -0.087 0.000 0.746 355 E HN 0.531 nan 8.360 nan 0.000 0.452 356 Q N 0.156 119.955 119.800 -0.001 0.000 2.084 356 Q HA -0.184 4.159 4.340 0.005 0.000 0.202 356 Q C 2.317 178.374 176.000 0.095 0.000 0.978 356 Q CA 1.031 56.856 55.803 0.035 0.000 0.844 356 Q CB -0.116 28.635 28.738 0.022 0.000 0.898 356 Q HN 0.212 nan 8.270 nan 0.000 0.426 357 L N 0.700 122.014 121.223 0.152 0.000 1.989 357 L HA -0.192 4.151 4.340 0.005 0.000 0.211 357 L C 2.018 178.993 176.870 0.175 0.000 1.071 357 L CA 1.639 56.613 54.840 0.223 0.000 0.749 357 L CB -0.293 41.952 42.059 0.310 0.000 0.890 357 L HN 0.212 nan 8.230 nan 0.000 0.431 358 I N -0.582 120.050 120.570 0.103 0.000 2.264 358 I HA -0.297 3.876 4.170 0.005 0.000 0.248 358 I C 2.388 178.531 176.117 0.042 0.000 1.111 358 I CA 1.479 62.809 61.300 0.051 0.000 1.382 358 I CB -0.421 37.578 38.000 -0.003 0.000 1.060 358 I HN 0.405 nan 8.210 nan 0.000 0.418 359 E N 0.911 121.139 120.200 0.048 0.000 2.072 359 E HA -0.201 4.152 4.350 0.005 0.000 0.191 359 E C 2.382 179.024 176.600 0.071 0.000 0.985 359 E CA 1.254 57.683 56.400 0.047 0.000 0.801 359 E CB -0.169 29.556 29.700 0.042 0.000 0.750 359 E HN 0.516 nan 8.360 nan 0.000 0.452 360 A N 1.346 124.233 122.820 0.113 0.000 1.877 360 A HA -0.196 4.127 4.320 0.005 0.000 0.216 360 A C 2.192 179.889 177.584 0.189 0.000 1.186 360 A CA 1.208 53.344 52.037 0.164 0.000 0.620 360 A CB -0.664 18.475 19.000 0.232 0.000 0.822 360 A HN 0.136 nan 8.150 nan 0.000 0.443 361 I N -0.841 119.815 120.570 0.143 0.000 2.127 361 I HA -0.238 3.935 4.170 0.005 0.000 0.241 361 I C 2.796 178.819 176.117 -0.158 0.000 1.075 361 I CA 1.645 62.902 61.300 -0.071 0.000 1.334 361 I CB -0.360 37.573 38.000 -0.111 0.000 1.040 361 I HN 0.375 nan 8.210 nan 0.000 0.405 362 S N 0.807 116.478 115.700 -0.049 0.000 2.419 362 S HA -0.135 4.338 4.470 0.005 0.000 0.235 362 S C 1.505 176.128 174.600 0.038 0.000 1.019 362 S CA 1.454 59.644 58.200 -0.018 0.000 0.982 362 S CB -0.285 62.924 63.200 0.014 0.000 0.789 362 S HN 0.413 nan 8.310 nan 0.000 0.490 363 N N 0.505 119.229 118.700 0.039 0.000 2.270 363 N HA 0.189 4.932 4.740 0.005 0.000 0.198 363 N C 1.046 176.467 175.510 -0.148 0.000 1.117 363 N CA 0.721 53.800 53.050 0.049 0.000 0.845 363 N CB 0.194 38.697 38.487 0.026 0.000 0.980 363 N HN 0.459 nan 8.380 nan 0.000 0.486 364 G N 1.475 110.220 108.800 -0.093 0.000 2.225 364 G HA2 -0.284 3.679 3.960 0.005 0.000 0.267 364 G HA3 -0.284 3.679 3.960 0.005 0.000 0.267 364 G C -0.207 174.756 174.900 0.104 0.000 1.024 364 G CA 0.396 45.446 45.100 -0.083 0.000 0.784 364 G HN 0.378 nan 8.290 nan 0.000 0.507 365 D N -0.489 120.006 120.400 0.159 0.000 2.517 365 D HA 0.317 4.960 4.640 0.005 0.000 0.220 365 D C 1.174 177.591 176.300 0.195 0.000 1.158 365 D CA -1.056 53.003 54.000 0.098 0.000 0.992 365 D CB -0.505 40.314 40.800 0.032 0.000 1.058 365 D HN 0.093 nan 8.370 nan 0.000 0.516 366 F N 2.436 122.310 119.950 -0.127 0.000 2.216 366 F HA -0.137 4.393 4.527 0.005 0.000 0.300 366 F C 1.697 177.382 175.800 -0.192 0.000 1.085 366 F CA 1.292 58.966 58.000 -0.542 0.000 1.326 366 F CB 0.306 38.943 39.000 -0.604 0.000 1.027 366 F HN 0.271 nan 8.300 nan 0.000 0.497 367 E N -0.142 119.999 120.200 -0.098 0.000 2.031 367 E HA -0.170 4.183 4.350 0.005 0.000 0.193 367 E C 2.455 178.969 176.600 -0.143 0.000 0.994 367 E CA 1.816 58.136 56.400 -0.133 0.000 0.800 367 E CB -0.665 29.011 29.700 -0.040 0.000 0.752 367 E HN 0.239 nan 8.360 nan 0.000 0.447 368 S N -0.209 115.458 115.700 -0.056 0.000 2.382 368 S HA -0.182 4.291 4.470 0.005 0.000 0.228 368 S C 1.721 176.308 174.600 -0.022 0.000 1.027 368 S CA 1.116 59.306 58.200 -0.017 0.000 0.991 368 S CB -0.448 62.775 63.200 0.038 0.000 0.823 368 S HN 0.325 nan 8.310 nan 0.000 0.469 369 Y N 2.954 123.148 120.300 -0.177 0.000 2.070 369 Y HA -0.262 4.291 4.550 0.005 0.000 0.280 369 Y C 2.926 178.654 175.900 -0.288 0.000 1.148 369 Y CA 2.040 60.022 58.100 -0.198 0.000 1.125 369 Y CB -1.222 37.065 38.460 -0.289 0.000 0.975 369 Y HN 0.414 nan 8.280 nan 0.000 0.492 370 T N -1.644 112.600 114.554 -0.516 0.000 2.759 370 T HA -0.212 4.141 4.350 0.005 0.000 0.269 370 T C 2.003 176.526 174.700 -0.294 0.000 1.042 370 T CA 1.551 63.349 62.100 -0.503 0.000 1.140 370 T CB -0.389 68.151 68.868 -0.546 0.000 0.864 370 T HN 0.147 nan 8.240 nan 0.000 0.455 371 K N 0.881 121.154 120.400 -0.211 0.000 2.152 371 K HA 0.084 4.407 4.320 0.005 0.000 0.206 371 K C 2.066 178.621 176.600 -0.075 0.000 1.048 371 K CA 1.227 57.448 56.287 -0.110 0.000 0.933 371 K CB -0.323 32.136 32.500 -0.069 0.000 0.721 371 K HN 0.532 nan 8.250 nan 0.000 0.447 372 M N -0.678 118.857 119.600 -0.108 0.000 2.502 372 M HA 0.010 4.493 4.480 0.005 0.000 0.243 372 M C 0.262 176.510 176.300 -0.087 0.000 1.130 372 M CA 0.007 55.299 55.300 -0.013 0.000 1.055 372 M CB 0.476 33.107 32.600 0.052 0.000 1.457 372 M HN -0.108 nan 8.290 nan 0.000 0.488 373 C N 1.112 120.270 119.300 -0.237 0.000 2.411 373 C HA 0.368 4.831 4.460 0.005 0.000 0.330 373 C C 0.331 175.261 174.990 -0.100 0.000 1.224 373 C CA -1.549 57.329 59.018 -0.232 0.000 1.770 373 C CB 1.145 28.643 27.740 -0.404 0.000 2.297 373 C HN 0.343 nan 8.230 nan 0.000 0.507 374 D N 2.395 122.772 120.400 -0.038 0.000 2.382 374 D HA 0.112 4.755 4.640 0.005 0.000 0.245 374 D C -1.529 174.768 176.300 -0.004 0.000 1.120 374 D CA -1.132 52.871 54.000 0.005 0.000 0.890 374 D CB 1.454 42.276 40.800 0.037 0.000 1.201 374 D HN 0.212 nan 8.370 nan 0.000 0.433 375 P HA -0.038 nan 4.420 nan 0.000 0.216 375 P C 0.847 178.161 177.300 0.023 0.000 1.150 375 P CA 1.145 64.252 63.100 0.013 0.000 0.843 375 P CB 0.165 31.871 31.700 0.011 0.000 0.787 376 G N -1.289 107.518 108.800 0.011 0.000 3.496 376 G HA2 0.128 4.091 3.960 0.005 0.000 0.273 376 G HA3 0.128 4.091 3.960 0.005 0.000 0.273 376 G C 0.243 175.144 174.900 0.002 0.000 1.279 376 G CA -0.353 44.748 45.100 0.002 0.000 1.041 376 G HN 0.202 nan 8.290 nan 0.000 0.539 377 M N 1.246 120.861 119.600 0.025 0.000 2.251 377 M HA 0.175 4.658 4.480 0.005 0.000 0.343 377 M C -0.514 175.805 176.300 0.031 0.000 1.245 377 M CA 0.797 56.120 55.300 0.038 0.000 1.061 377 M CB 0.625 33.262 32.600 0.061 0.000 1.723 377 M HN 0.003 nan 8.290 nan 0.000 0.449 378 T N 3.894 118.458 114.554 0.016 0.000 2.885 378 T HA 0.855 5.208 4.350 0.005 0.000 0.285 378 T C -1.285 173.340 174.700 -0.124 0.000 1.019 378 T CA -0.558 61.514 62.100 -0.047 0.000 1.010 378 T CB 1.482 70.293 68.868 -0.094 0.000 1.022 378 T HN 0.810 nan 8.240 nan 0.000 0.466 379 A N 2.537 125.133 122.820 -0.375 0.000 2.574 379 A HA 0.792 5.115 4.320 0.005 0.000 0.297 379 A C -1.811 175.387 177.584 -0.643 0.000 1.062 379 A CA -0.642 50.923 52.037 -0.787 0.000 0.686 379 A CB 1.160 19.451 19.000 -1.182 0.000 1.285 379 A HN 0.789 nan 8.150 nan 0.000 0.403 380 F N 1.105 120.711 119.950 -0.574 0.000 2.477 380 F HA 0.576 5.106 4.527 0.004 0.000 0.335 380 F C 0.328 175.969 175.800 -0.265 0.000 1.130 380 F CA -0.133 57.604 58.000 -0.438 0.000 0.948 380 F CB 1.979 40.517 39.000 -0.770 0.000 1.154 380 F HN 0.820 nan 8.300 nan 0.000 0.439 381 E N 3.755 124.008 120.200 0.088 0.000 2.388 381 E HA 0.332 4.685 4.350 0.005 0.000 0.280 381 E C -2.841 173.824 176.600 0.109 0.000 1.019 381 E CA -2.055 54.433 56.400 0.146 0.000 0.806 381 E CB 2.093 31.935 29.700 0.238 0.000 1.246 381 E HN 0.117 nan 8.360 nan 0.000 0.443 382 P HA -0.213 nan 4.420 nan 0.000 0.217 382 P C 0.445 177.808 177.300 0.104 0.000 1.151 382 P CA 1.590 64.738 63.100 0.081 0.000 0.849 382 P CB 0.153 31.895 31.700 0.070 0.000 0.787 383 E N -0.809 119.467 120.200 0.126 0.000 2.333 383 E HA -0.056 4.297 4.350 0.005 0.000 0.198 383 E C 1.756 178.561 176.600 0.343 0.000 1.007 383 E CA 1.089 57.616 56.400 0.210 0.000 0.845 383 E CB -0.694 29.050 29.700 0.073 0.000 0.766 383 E HN 0.220 nan 8.360 nan 0.000 0.507 384 A N 0.336 123.271 122.820 0.191 0.000 2.307 384 A HA 0.181 4.504 4.320 0.005 0.000 0.218 384 A C 0.565 178.162 177.584 0.023 0.000 1.228 384 A CA -0.227 51.820 52.037 0.018 0.000 0.857 384 A CB -0.428 18.422 19.000 -0.250 0.000 0.897 384 A HN 0.262 nan 8.150 nan 0.000 0.495 385 L N -1.747 119.515 121.223 0.066 0.000 3.739 385 L HA -0.323 4.020 4.340 0.005 0.000 0.442 385 L C 1.261 178.136 176.870 0.009 0.000 1.241 385 L CA 0.425 55.289 54.840 0.041 0.000 0.819 385 L CB -2.271 39.819 42.059 0.051 0.000 1.679 385 L HN 0.899 nan 8.230 nan 0.000 0.889 386 G N -1.776 107.020 108.800 -0.007 0.000 2.179 386 G HA2 -0.267 3.695 3.960 0.005 0.000 0.260 386 G HA3 -0.267 3.695 3.960 0.005 0.000 0.260 386 G C 0.247 175.156 174.900 0.015 0.000 0.977 386 G CA 0.347 45.424 45.100 -0.038 0.000 0.641 386 G HN 0.515 nan 8.290 nan 0.000 0.533 387 N N -0.088 118.631 118.700 0.032 0.000 2.456 387 N HA 0.481 5.224 4.740 0.005 0.000 0.296 387 N C -0.300 175.241 175.510 0.053 0.000 1.102 387 N CA -0.566 52.503 53.050 0.032 0.000 0.924 387 N CB 1.930 40.377 38.487 -0.067 0.000 1.186 387 N HN 0.243 nan 8.380 nan 0.000 0.492 388 L N 2.382 123.597 121.223 -0.013 0.000 2.278 388 L HA 0.275 4.618 4.340 0.005 0.000 0.287 388 L C -0.685 175.980 176.870 -0.342 0.000 1.072 388 L CA -0.489 54.127 54.840 -0.374 0.000 0.819 388 L CB 0.568 42.311 42.059 -0.527 0.000 1.176 388 L HN 0.128 nan 8.230 nan 0.000 0.435 389 V N 5.233 124.903 119.914 -0.407 0.000 2.617 389 V HA 0.368 4.491 4.120 0.005 0.000 0.298 389 V C -0.000 175.949 176.094 -0.241 0.000 1.048 389 V CA -0.642 61.425 62.300 -0.388 0.000 0.964 389 V CB 1.869 33.292 31.823 -0.667 0.000 1.004 389 V HN 0.735 nan 8.190 nan 0.000 0.466 390 E N 1.586 121.699 120.200 -0.144 0.000 2.244 390 E HA 0.639 4.992 4.350 0.005 0.000 0.266 390 E C 0.214 176.839 176.600 0.042 0.000 0.914 390 E CA 0.038 56.407 56.400 -0.052 0.000 0.794 390 E CB 2.081 31.747 29.700 -0.057 0.000 1.210 390 E HN 1.062 nan 8.360 nan 0.000 0.414 391 G N 0.518 109.372 108.800 0.090 0.000 2.855 391 G HA2 -0.251 3.712 3.960 0.005 0.000 0.352 391 G HA3 -0.251 3.712 3.960 0.005 0.000 0.352 391 G C -0.006 175.079 174.900 0.307 0.000 1.415 391 G CA -0.454 44.738 45.100 0.152 0.000 0.871 391 G HN 0.376 nan 8.290 nan 0.000 0.543 392 L N -0.072 121.356 121.223 0.341 0.000 2.554 392 L HA 0.250 4.593 4.340 0.005 0.000 0.225 392 L C 2.221 179.426 176.870 0.557 0.000 1.104 392 L CA 1.422 56.602 54.840 0.567 0.000 0.866 392 L CB -0.062 42.244 42.059 0.412 0.000 1.047 392 L HN 0.740 nan 8.230 nan 0.000 0.468 393 D N 0.248 120.857 120.400 0.349 0.000 2.133 393 D HA -0.329 4.314 4.640 0.005 0.000 0.195 393 D C 2.076 178.502 176.300 0.211 0.000 0.997 393 D CA 1.534 55.681 54.000 0.245 0.000 0.840 393 D CB -0.065 40.833 40.800 0.163 0.000 0.947 393 D HN 0.287 nan 8.370 nan 0.000 0.452 394 F N -0.012 119.957 119.950 0.030 0.000 2.293 394 F HA -0.127 4.403 4.527 0.005 0.000 0.300 394 F C 2.109 177.945 175.800 0.060 0.000 1.086 394 F CA 1.367 59.331 58.000 -0.060 0.000 1.375 394 F CB -0.053 38.818 39.000 -0.215 0.000 1.045 394 F HN 0.157 nan 8.300 nan 0.000 0.516 395 H N -0.229 119.159 119.070 0.530 0.000 2.512 395 H HA 0.059 4.618 4.556 0.005 0.000 0.279 395 H C 0.847 176.456 175.328 0.468 0.000 0.999 395 H CA 0.453 56.866 56.048 0.610 0.000 1.283 395 H CB -0.417 29.778 29.762 0.722 0.000 1.421 395 H HN 0.161 nan 8.280 nan 0.000 0.554 396 R N 0.314 120.930 120.500 0.193 0.000 2.357 396 R HA 0.077 4.420 4.340 0.005 0.000 0.330 396 R C -0.424 175.862 176.300 -0.022 0.000 1.102 396 R CA 0.219 56.112 56.100 -0.346 0.000 0.974 396 R CB -0.289 29.652 30.300 -0.599 0.000 1.002 396 R HN 0.224 nan 8.270 nan 0.000 0.463 397 F N 3.212 123.056 119.950 -0.175 0.000 1.728 397 F HA -0.096 4.433 4.527 0.005 0.000 0.447 397 F C -0.599 174.992 175.800 -0.348 0.000 0.971 397 F CA -0.190 57.610 58.000 -0.333 0.000 0.907 397 F CB -0.382 38.266 39.000 -0.587 0.000 1.492 397 F HN 0.420 nan 8.300 nan 0.000 0.329 398 Y N 0.099 120.408 120.300 0.015 0.000 2.529 398 Y HA 0.202 4.756 4.550 0.005 0.000 0.290 398 Y C 1.588 177.359 175.900 -0.215 0.000 1.177 398 Y CA 1.343 59.369 58.100 -0.124 0.000 1.305 398 Y CB -0.342 38.111 38.460 -0.011 0.000 1.047 398 Y HN 0.223 nan 8.280 nan 0.000 0.522 399 F N -0.446 119.456 119.950 -0.081 0.000 2.453 399 F HA 0.028 4.558 4.527 0.005 0.000 0.284 399 F C 1.961 177.695 175.800 -0.110 0.000 1.065 399 F CA 0.537 58.490 58.000 -0.078 0.000 1.411 399 F CB -0.024 38.912 39.000 -0.106 0.000 1.131 399 F HN -0.087 nan 8.300 nan 0.000 0.582 400 E N 0.245 120.435 120.200 -0.016 0.000 2.106 400 E HA -0.159 4.194 4.350 0.005 0.000 0.192 400 E C 0.687 177.213 176.600 -0.123 0.000 0.984 400 E CA 1.398 57.754 56.400 -0.073 0.000 0.806 400 E CB -0.274 29.346 29.700 -0.134 0.000 0.750 400 E HN 0.423 nan 8.360 nan 0.000 0.458 401 N N -0.480 118.032 118.700 -0.314 0.000 2.187 401 N HA 0.166 4.909 4.740 0.005 0.000 0.212 401 N C 0.732 176.111 175.510 -0.218 0.000 1.152 401 N CA 0.052 52.903 53.050 -0.333 0.000 0.872 401 N CB 0.839 38.940 38.487 -0.643 0.000 1.025 401 N HN 0.006 nan 8.380 nan 0.000 0.514 402 L N -1.010 120.142 121.223 -0.119 0.000 2.817 402 L HA 0.271 4.614 4.340 0.005 0.000 0.248 402 L C 0.939 177.855 176.870 0.077 0.000 1.133 402 L CA -0.118 54.688 54.840 -0.057 0.000 0.935 402 L CB 0.363 42.373 42.059 -0.083 0.000 1.266 402 L HN 0.451 nan 8.230 nan 0.000 0.535 403 W N 0.054 121.288 121.300 -0.111 0.000 2.632 403 W HA -0.172 4.491 4.660 0.005 0.000 0.248 403 W C 1.597 178.086 176.519 -0.050 0.000 1.259 403 W CA 0.384 57.692 57.345 -0.060 0.000 1.288 403 W CB 0.344 29.790 29.460 -0.023 0.000 1.136 403 W HN 0.116 nan 8.180 nan 0.000 0.640 404 S N 1.216 116.852 115.700 -0.107 0.000 2.723 404 S HA -0.067 4.406 4.470 0.005 0.000 0.231 404 S C 1.413 175.868 174.600 -0.243 0.000 0.967 404 S CA 0.362 58.423 58.200 -0.232 0.000 0.958 404 S CB -0.484 62.636 63.200 -0.134 0.000 0.778 404 S HN 0.343 nan 8.310 nan 0.000 0.537 405 R N 0.777 121.141 120.500 -0.227 0.000 2.397 405 R HA 0.013 4.356 4.340 0.005 0.000 0.213 405 R C 0.197 176.366 176.300 -0.218 0.000 1.102 405 R CA 0.739 56.750 56.100 -0.149 0.000 1.040 405 R CB -0.356 29.944 30.300 -0.000 0.000 0.844 405 R HN 0.378 nan 8.270 nan 0.000 0.478 406 N N 0.028 118.511 118.700 -0.362 0.000 2.652 406 N HA -0.023 4.720 4.740 0.005 0.000 0.259 406 N C -0.395 175.013 175.510 -0.170 0.000 1.240 406 N CA 0.144 53.022 53.050 -0.287 0.000 0.951 406 N CB 0.685 38.949 38.487 -0.372 0.000 1.281 406 N HN 0.112 nan 8.380 nan 0.000 0.507 407 S N -1.342 114.286 115.700 -0.119 0.000 2.933 407 S HA 0.083 4.556 4.470 0.005 0.000 0.236 407 S C -0.488 174.093 174.600 -0.032 0.000 0.836 407 S CA -0.796 57.361 58.200 -0.071 0.000 1.298 407 S CB -0.532 62.623 63.200 -0.074 0.000 1.243 407 S HN 0.304 nan 8.310 nan 0.000 0.607 408 K N -0.216 120.171 120.400 -0.021 0.000 2.535 408 K HA 0.382 4.704 4.320 0.005 0.000 0.310 408 K C -3.686 172.937 176.600 0.039 0.000 1.178 408 K CA -0.983 55.319 56.287 0.024 0.000 1.052 408 K CB 0.196 32.728 32.500 0.052 0.000 1.364 408 K HN -0.037 nan 8.250 nan 0.000 0.475 409 P HA 0.094 nan 4.420 nan 0.000 0.271 409 P C -0.951 176.406 177.300 0.095 0.000 1.216 409 P CA -0.660 62.474 63.100 0.057 0.000 0.771 409 P CB 1.243 32.967 31.700 0.040 0.000 0.864 410 V N 3.793 123.774 119.914 0.111 0.000 2.588 410 V HA 0.493 4.616 4.120 0.005 0.000 0.304 410 V C -1.402 174.796 176.094 0.172 0.000 1.042 410 V CA -0.566 61.819 62.300 0.141 0.000 0.877 410 V CB 1.477 33.366 31.823 0.109 0.000 0.996 410 V HN 0.584 nan 8.190 nan 0.000 0.425 411 H N 3.445 122.555 119.070 0.067 0.000 2.529 411 H HA 0.759 5.318 4.556 0.005 0.000 0.348 411 H C -0.500 174.861 175.328 0.055 0.000 1.079 411 H CA -0.005 56.073 56.048 0.050 0.000 1.198 411 H CB 2.024 31.808 29.762 0.036 0.000 1.521 411 H HN 0.728 nan 8.280 nan 0.000 0.514 412 T N 4.223 118.474 114.554 -0.504 0.000 2.856 412 T HA 0.462 4.815 4.350 0.005 0.000 0.283 412 T C -0.736 173.696 174.700 -0.447 0.000 1.008 412 T CA -0.647 61.257 62.100 -0.328 0.000 0.997 412 T CB 1.259 70.035 68.868 -0.153 0.000 0.992 412 T HN 0.653 nan 8.240 nan 0.000 0.454 413 T N 2.821 117.251 114.554 -0.207 0.000 2.848 413 T HA 0.558 4.911 4.350 0.005 0.000 0.285 413 T C -0.369 174.303 174.700 -0.047 0.000 0.995 413 T CA -0.519 61.508 62.100 -0.122 0.000 0.970 413 T CB 0.828 69.677 68.868 -0.031 0.000 0.976 413 T HN 0.421 nan 8.240 nan 0.000 0.441 414 I N 3.952 124.482 120.570 -0.066 0.000 2.330 414 I HA 0.390 4.563 4.170 0.005 0.000 0.289 414 I C -0.469 175.655 176.117 0.012 0.000 1.001 414 I CA -0.620 60.643 61.300 -0.061 0.000 1.193 414 I CB 0.853 38.699 38.000 -0.256 0.000 1.345 414 I HN 0.323 nan 8.210 nan 0.000 0.461 415 L N 5.837 127.119 121.223 0.097 0.000 2.331 415 L HA 0.412 4.755 4.340 0.005 0.000 0.275 415 L C 0.680 177.630 176.870 0.134 0.000 1.022 415 L CA -0.822 54.073 54.840 0.091 0.000 0.812 415 L CB 1.122 43.231 42.059 0.083 0.000 1.257 415 L HN 0.632 nan 8.230 nan 0.000 0.435 416 N N 0.976 119.741 118.700 0.108 0.000 2.707 416 N HA -0.131 4.612 4.740 0.005 0.000 0.253 416 N C -2.478 173.189 175.510 0.263 0.000 0.998 416 N CA -0.008 53.137 53.050 0.158 0.000 0.751 416 N CB -0.903 37.685 38.487 0.168 0.000 0.920 416 N HN 0.283 nan 8.380 nan 0.000 0.539 417 P HA 0.097 nan 4.420 nan 0.000 0.269 417 P C -0.737 176.623 177.300 0.100 0.000 1.209 417 P CA 0.718 63.921 63.100 0.172 0.000 0.776 417 P CB 0.411 32.129 31.700 0.031 0.000 0.876 418 H N 1.896 120.991 119.070 0.042 0.000 3.018 418 H HA 0.329 4.888 4.556 0.004 0.000 0.334 418 H C -0.653 174.627 175.328 -0.079 0.000 0.983 418 H CA -0.481 55.538 56.048 -0.049 0.000 1.363 418 H CB 1.142 30.875 29.762 -0.047 0.000 1.668 418 H HN 0.219 nan 8.280 nan 0.000 0.513 419 I N 3.345 123.863 120.570 -0.086 0.000 2.460 419 I HA 0.176 4.348 4.170 0.005 0.000 0.298 419 I C 0.201 176.194 176.117 -0.208 0.000 0.989 419 I CA -0.348 60.909 61.300 -0.072 0.000 1.173 419 I CB 1.122 39.079 38.000 -0.071 0.000 1.338 419 I HN 0.482 nan 8.210 nan 0.000 0.456 420 H N 6.294 125.410 119.070 0.077 0.000 2.646 420 H HA 0.487 5.046 4.556 0.004 0.000 0.328 420 H C -0.958 174.412 175.328 0.069 0.000 0.998 420 H CA -0.562 55.531 56.048 0.075 0.000 1.225 420 H CB 1.608 31.424 29.762 0.089 0.000 1.457 420 H HN 0.326 nan 8.280 nan 0.000 0.505 421 L N 4.406 125.722 121.223 0.156 0.000 2.312 421 L HA 0.426 4.769 4.340 0.005 0.000 0.281 421 L C 0.190 177.150 176.870 0.150 0.000 1.070 421 L CA -0.354 54.563 54.840 0.128 0.000 0.805 421 L CB 0.858 42.968 42.059 0.085 0.000 1.174 421 L HN 0.470 nan 8.230 nan 0.000 0.434 422 M N 3.321 123.021 119.600 0.166 0.000 1.956 422 M HA 0.485 4.968 4.480 0.005 0.000 0.256 422 M C 0.134 176.529 176.300 0.157 0.000 0.869 422 M CA -0.337 55.053 55.300 0.150 0.000 0.886 422 M CB 1.696 34.388 32.600 0.153 0.000 1.739 422 M HN 0.784 nan 8.290 nan 0.000 0.381 423 G N 0.966 109.842 108.800 0.126 0.000 2.796 423 G HA2 -0.170 3.793 3.960 0.005 0.000 0.571 423 G HA3 -0.170 3.793 3.960 0.005 0.000 0.571 423 G C -0.316 174.665 174.900 0.135 0.000 1.370 423 G CA -0.482 44.686 45.100 0.113 0.000 0.856 423 G HN 0.678 nan 8.290 nan 0.000 0.538 424 D N 0.387 120.843 120.400 0.095 0.000 2.349 424 D HA 0.057 4.700 4.640 0.005 0.000 0.215 424 D C 1.515 177.845 176.300 0.049 0.000 1.016 424 D CA 0.991 55.045 54.000 0.089 0.000 0.870 424 D CB 0.339 41.153 40.800 0.024 0.000 0.917 424 D HN 0.494 nan 8.370 nan 0.000 0.524 425 E N -0.047 120.167 120.200 0.024 0.000 2.583 425 E HA 0.081 4.434 4.350 0.005 0.000 0.213 425 E C 0.157 176.826 176.600 0.116 0.000 0.989 425 E CA -0.009 56.283 56.400 -0.181 0.000 0.991 425 E CB 1.066 30.599 29.700 -0.279 0.000 1.040 425 E HN -0.056 nan 8.360 nan 0.000 0.481 426 S N 0.501 116.445 115.700 0.408 0.000 2.672 426 S HA 0.743 5.216 4.470 0.005 0.000 0.291 426 S C -1.072 173.784 174.600 0.426 0.000 1.145 426 S CA -0.344 58.160 58.200 0.506 0.000 1.013 426 S CB 1.354 64.774 63.200 0.367 0.000 1.017 426 S HN 0.122 nan 8.310 nan 0.000 0.487 427 A N 2.451 125.505 122.820 0.390 0.000 2.527 427 A HA 0.883 5.206 4.320 0.005 0.000 0.293 427 A C -0.924 176.825 177.584 0.275 0.000 1.117 427 A CA -0.746 51.405 52.037 0.189 0.000 0.723 427 A CB 1.489 20.389 19.000 -0.167 0.000 1.313 427 A HN 1.370 nan 8.150 nan 0.000 0.411 428 C N 1.762 121.213 119.300 0.251 0.000 2.516 428 C HA 0.779 5.242 4.460 0.005 0.000 0.338 428 C C -1.081 174.084 174.990 0.291 0.000 1.132 428 C CA -0.430 58.758 59.018 0.284 0.000 1.310 428 C CB -0.514 27.376 27.740 0.250 0.000 1.898 428 C HN 0.881 nan 8.230 nan 0.000 0.452 429 I N 5.599 126.356 120.570 0.312 0.000 2.509 429 I HA 0.772 4.945 4.170 0.005 0.000 0.293 429 I C -0.270 176.020 176.117 0.289 0.000 1.020 429 I CA -0.122 61.361 61.300 0.305 0.000 1.088 429 I CB 1.782 39.988 38.000 0.343 0.000 1.267 429 I HN 0.896 nan 8.210 nan 0.000 0.430 430 A N 7.009 129.986 122.820 0.262 0.000 2.356 430 A HA 0.814 5.137 4.320 0.005 0.000 0.310 430 A C -1.614 176.081 177.584 0.185 0.000 1.075 430 A CA -0.330 51.772 52.037 0.108 0.000 0.746 430 A CB 0.987 20.034 19.000 0.078 0.000 1.221 430 A HN 0.775 nan 8.150 nan 0.000 0.443 431 Y N 0.445 120.786 120.300 0.068 0.000 2.689 431 Y HA 0.729 5.281 4.550 0.005 0.000 0.333 431 Y C -1.118 174.805 175.900 0.038 0.000 1.208 431 Y CA -1.781 56.356 58.100 0.062 0.000 1.055 431 Y CB 0.789 39.284 38.460 0.058 0.000 1.304 431 Y HN 0.401 nan 8.280 nan 0.000 0.455 432 I N 2.838 123.533 120.570 0.209 0.000 2.365 432 I HA 0.392 4.565 4.170 0.005 0.000 0.291 432 I C -0.075 176.192 176.117 0.250 0.000 1.004 432 I CA -0.390 60.984 61.300 0.122 0.000 1.311 432 I CB 1.343 39.398 38.000 0.092 0.000 1.401 432 I HN 0.745 nan 8.210 nan 0.000 0.491 433 R N 7.271 127.882 120.500 0.185 0.000 2.265 433 R HA 0.595 4.938 4.340 0.005 0.000 0.328 433 R C -1.182 175.185 176.300 0.111 0.000 0.969 433 R CA -0.459 55.769 56.100 0.213 0.000 0.832 433 R CB 0.865 31.309 30.300 0.241 0.000 1.139 433 R HN 0.566 nan 8.270 nan 0.000 0.457 434 I N 3.823 124.444 120.570 0.085 0.000 2.354 434 I HA 0.265 4.438 4.170 0.005 0.000 0.292 434 I C -0.328 175.826 176.117 0.061 0.000 0.989 434 I CA -0.662 60.681 61.300 0.071 0.000 1.188 434 I CB 2.268 40.305 38.000 0.063 0.000 1.342 434 I HN 0.569 nan 8.210 nan 0.000 0.457 435 T N 5.668 120.282 114.554 0.101 0.000 2.792 435 T HA 0.361 4.714 4.350 0.005 0.000 0.280 435 T C -0.504 174.326 174.700 0.216 0.000 0.990 435 T CA -0.674 61.508 62.100 0.135 0.000 0.960 435 T CB 1.397 70.347 68.868 0.138 0.000 0.939 435 T HN 0.468 nan 8.240 nan 0.000 0.439 436 Q N 2.662 122.574 119.800 0.186 0.000 2.347 436 Q HA 0.562 4.905 4.340 0.005 0.000 0.262 436 Q C -1.138 174.975 176.000 0.188 0.000 0.980 436 Q CA -0.850 55.033 55.803 0.133 0.000 0.867 436 Q CB 1.387 30.199 28.738 0.122 0.000 1.242 436 Q HN 0.824 nan 8.270 nan 0.000 0.453 437 Y N -0.052 120.273 120.300 0.041 0.000 2.638 437 Y HA 0.661 5.214 4.550 0.005 0.000 0.339 437 Y C -1.051 174.862 175.900 0.021 0.000 1.084 437 Y CA -1.256 56.862 58.100 0.031 0.000 1.068 437 Y CB 1.019 39.493 38.460 0.023 0.000 1.294 437 Y HN 0.361 nan 8.280 nan 0.000 0.480 438 L N 0.414 121.695 121.223 0.097 0.000 2.664 438 L HA 0.360 4.703 4.340 0.005 0.000 0.166 438 L C -0.181 176.749 176.870 0.099 0.000 1.824 438 L CA -0.219 54.626 54.840 0.009 0.000 3.021 438 L CB -0.136 41.939 42.059 0.027 0.000 2.992 438 L HN 0.969 nan 8.230 nan 0.000 0.755 439 D N -0.286 120.161 120.400 0.080 0.000 3.347 439 D HA -0.316 4.327 4.640 0.005 0.000 0.234 439 D C 0.492 176.848 176.300 0.095 0.000 1.753 439 D CA 1.148 55.201 54.000 0.089 0.000 1.103 439 D CB -0.892 39.980 40.800 0.119 0.000 0.762 439 D HN 1.009 nan 8.370 nan 0.000 0.910 440 A N -0.298 122.591 122.820 0.116 0.000 2.783 440 A HA 0.178 4.501 4.320 0.005 0.000 0.292 440 A C 1.744 179.359 177.584 0.051 0.000 1.495 440 A CA 2.101 54.202 52.037 0.107 0.000 0.787 440 A CB -1.936 17.168 19.000 0.174 0.000 1.017 440 A HN 2.348 nan 8.150 nan 0.000 0.516 441 G N -3.188 105.634 108.800 0.036 0.000 2.391 441 G HA2 0.403 4.366 3.960 0.005 0.000 0.204 441 G HA3 0.403 4.366 3.960 0.005 0.000 0.204 441 G C 0.969 175.875 174.900 0.009 0.000 1.012 441 G CA 1.012 46.123 45.100 0.018 0.000 0.651 441 G HN 2.727 nan 8.290 nan 0.000 0.494 442 G N -1.010 107.796 108.800 0.009 0.000 2.260 442 G HA2 0.033 3.996 3.960 0.005 0.000 0.179 442 G HA3 0.033 3.996 3.960 0.005 0.000 0.179 442 G C 0.040 174.930 174.900 -0.015 0.000 1.002 442 G CA 0.293 45.394 45.100 0.001 0.000 0.677 442 G HN 1.127 nan 8.290 nan 0.000 0.486 443 I N 2.336 122.890 120.570 -0.027 0.000 2.428 443 I HA 0.476 4.649 4.170 0.005 0.000 0.296 443 I C -2.020 174.038 176.117 -0.097 0.000 0.985 443 I CA -2.968 58.303 61.300 -0.049 0.000 1.260 443 I CB 1.192 39.166 38.000 -0.042 0.000 1.389 443 I HN -0.185 nan 8.210 nan 0.000 0.484 444 P HA 0.155 nan 4.420 nan 0.000 0.263 444 P C -0.828 176.336 177.300 -0.227 0.000 1.195 444 P CA 0.202 63.210 63.100 -0.153 0.000 0.762 444 P CB 0.370 32.014 31.700 -0.093 0.000 0.799 445 R N 1.709 121.947 120.500 -0.437 0.000 2.837 445 R HA 0.679 5.022 4.340 0.005 0.000 0.271 445 R C -0.684 175.318 176.300 -0.496 0.000 0.993 445 R CA -0.734 55.073 56.100 -0.489 0.000 0.931 445 R CB 2.104 32.043 30.300 -0.601 0.000 1.206 445 R HN 0.248 nan 8.270 nan 0.000 0.474 446 T N 0.748 115.182 114.554 -0.199 0.000 2.848 446 T HA 0.625 4.978 4.350 0.005 0.000 0.285 446 T C -1.027 173.750 174.700 0.130 0.000 0.995 446 T CA -0.656 61.437 62.100 -0.011 0.000 0.970 446 T CB 1.819 70.692 68.868 0.007 0.000 0.976 446 T HN 0.656 nan 8.240 nan 0.000 0.441 447 A N 2.757 125.716 122.820 0.232 0.000 2.365 447 A HA 0.808 5.131 4.320 0.005 0.000 0.318 447 A C -0.652 177.005 177.584 0.121 0.000 1.091 447 A CA -0.752 51.406 52.037 0.202 0.000 0.763 447 A CB 1.625 20.770 19.000 0.242 0.000 1.248 447 A HN 0.727 nan 8.150 nan 0.000 0.442 448 Q N 0.659 120.511 119.800 0.086 0.000 2.377 448 Q HA 0.703 5.046 4.340 0.005 0.000 0.271 448 Q C -0.993 175.035 176.000 0.047 0.000 1.077 448 Q CA -0.487 55.354 55.803 0.063 0.000 0.820 448 Q CB 1.854 30.622 28.738 0.050 0.000 1.347 448 Q HN 1.075 nan 8.270 nan 0.000 0.444 449 S N 1.609 117.332 115.700 0.038 0.000 2.533 449 S HA 0.478 4.951 4.470 0.005 0.000 0.271 449 S C -1.475 173.114 174.600 -0.019 0.000 1.143 449 S CA -1.029 57.181 58.200 0.017 0.000 0.891 449 S CB 1.642 64.858 63.200 0.027 0.000 1.105 449 S HN 0.580 nan 8.310 nan 0.000 0.468 450 E N 1.462 121.630 120.200 -0.053 0.000 2.200 450 E HA 0.522 4.875 4.350 0.005 0.000 0.283 450 E C -0.551 175.937 176.600 -0.186 0.000 1.015 450 E CA -0.348 55.979 56.400 -0.122 0.000 0.819 450 E CB 0.943 30.575 29.700 -0.114 0.000 1.081 450 E HN 0.630 nan 8.360 nan 0.000 0.397 451 E N 1.548 121.519 120.200 -0.381 0.000 2.266 451 E HA 0.497 4.850 4.350 0.005 0.000 0.268 451 E C -0.845 175.487 176.600 -0.447 0.000 0.879 451 E CA -0.881 55.268 56.400 -0.419 0.000 0.762 451 E CB 2.245 31.618 29.700 -0.545 0.000 1.199 451 E HN 0.263 nan 8.360 nan 0.000 0.422 452 T N 2.499 116.949 114.554 -0.173 0.000 2.824 452 T HA 0.429 4.782 4.350 0.005 0.000 0.282 452 T C -0.595 174.110 174.700 0.010 0.000 0.993 452 T CA -0.866 61.197 62.100 -0.062 0.000 0.967 452 T CB 0.850 69.717 68.868 -0.001 0.000 0.960 452 T HN 0.144 nan 8.240 nan 0.000 0.441 453 R N 2.351 122.878 120.500 0.045 0.000 2.513 453 R HA 0.567 4.910 4.340 0.005 0.000 0.301 453 R C -1.268 174.984 176.300 -0.081 0.000 0.968 453 R CA -0.687 55.375 56.100 -0.065 0.000 0.872 453 R CB 2.022 32.277 30.300 -0.075 0.000 1.177 453 R HN 0.387 nan 8.270 nan 0.000 0.444 454 V N 3.681 123.518 119.914 -0.129 0.000 2.347 454 V HA 0.354 4.477 4.120 0.005 0.000 0.280 454 V C -0.632 175.430 176.094 -0.053 0.000 1.021 454 V CA -0.777 61.536 62.300 0.022 0.000 0.847 454 V CB 0.896 32.804 31.823 0.142 0.000 0.990 454 V HN 0.591 nan 8.190 nan 0.000 0.444 455 W N 3.558 124.967 121.300 0.180 0.000 2.469 455 W HA 0.564 5.227 4.660 0.004 0.000 0.320 455 W C 0.191 177.009 176.519 0.498 0.000 1.086 455 W CA -0.340 57.166 57.345 0.269 0.000 1.211 455 W CB 0.809 30.308 29.460 0.065 0.000 1.298 455 W HN 0.525 nan 8.180 nan 0.000 0.525 456 H N 2.767 122.250 119.070 0.688 0.000 2.689 456 H HA 0.371 4.929 4.556 0.004 0.000 0.346 456 H C -0.749 174.745 175.328 0.277 0.000 1.037 456 H CA -1.212 55.105 56.048 0.448 0.000 1.234 456 H CB 1.377 31.274 29.762 0.226 0.000 1.572 456 H HN 0.350 nan 8.280 nan 0.000 0.524 457 R N 3.719 123.865 120.500 -0.590 0.000 2.248 457 R HA 0.154 4.497 4.340 0.005 0.000 0.328 457 R C -0.639 175.278 176.300 -0.638 0.000 1.067 457 R CA -0.239 55.315 56.100 -0.910 0.000 0.924 457 R CB 0.078 29.590 30.300 -1.312 0.000 1.013 457 R HN 0.604 nan 8.270 nan 0.000 0.454 458 R N 3.799 124.089 120.500 -0.350 0.000 2.476 458 R HA 0.175 4.518 4.340 0.005 0.000 0.305 458 R C -0.950 175.256 176.300 -0.156 0.000 0.965 458 R CA -0.371 55.617 56.100 -0.186 0.000 0.867 458 R CB 0.888 31.172 30.300 -0.026 0.000 1.176 458 R HN 0.779 nan 8.270 nan 0.000 0.447 459 D N 3.869 124.185 120.400 -0.140 0.000 2.686 459 D HA -0.226 4.417 4.640 0.005 0.000 0.235 459 D C 0.780 177.002 176.300 -0.130 0.000 1.160 459 D CA 1.843 55.777 54.000 -0.110 0.000 0.645 459 D CB -0.859 39.901 40.800 -0.067 0.000 1.039 459 D HN 1.080 nan 8.370 nan 0.000 0.423 460 G N -0.115 108.569 108.800 -0.193 0.000 2.527 460 G HA2 -0.332 3.631 3.960 0.005 0.000 0.218 460 G HA3 -0.332 3.631 3.960 0.005 0.000 0.218 460 G C 0.266 175.021 174.900 -0.243 0.000 1.177 460 G CA 0.537 45.520 45.100 -0.194 0.000 0.695 460 G HN 0.711 nan 8.290 nan 0.000 0.517 461 K N -0.127 120.160 120.400 -0.188 0.000 2.123 461 K HA 0.585 4.908 4.320 0.005 0.000 0.259 461 K C -0.560 175.955 176.600 -0.141 0.000 0.960 461 K CA -1.123 55.084 56.287 -0.134 0.000 0.872 461 K CB 1.447 33.935 32.500 -0.019 0.000 1.079 461 K HN 0.220 nan 8.250 nan 0.000 0.440 462 W N 1.791 123.089 121.300 -0.005 0.000 2.238 462 W HA 0.163 4.825 4.660 0.004 0.000 0.321 462 W C 0.114 176.814 176.519 0.301 0.000 1.293 462 W CA -0.064 57.336 57.345 0.092 0.000 1.204 462 W CB 0.940 30.330 29.460 -0.117 0.000 1.167 462 W HN 0.412 nan 8.180 nan 0.000 0.553 463 Q N 2.844 123.049 119.800 0.676 0.000 2.372 463 Q HA 0.442 4.785 4.340 0.005 0.000 0.273 463 Q C -0.717 175.470 176.000 0.311 0.000 1.078 463 Q CA -1.147 54.922 55.803 0.443 0.000 0.806 463 Q CB 2.690 31.556 28.738 0.213 0.000 1.332 463 Q HN 0.375 nan 8.270 nan 0.000 0.435 464 I N 1.899 122.403 120.570 -0.111 0.000 2.471 464 I HA -0.014 4.159 4.170 0.005 0.000 0.286 464 I C 0.838 176.895 176.117 -0.100 0.000 1.079 464 I CA 0.112 61.180 61.300 -0.387 0.000 1.398 464 I CB 1.230 38.873 38.000 -0.595 0.000 1.403 464 I HN 0.485 nan 8.210 nan 0.000 0.530 465 V N 6.159 126.058 119.914 -0.026 0.000 3.431 465 V HA 0.088 4.211 4.120 0.005 0.000 0.253 465 V C -0.251 175.894 176.094 0.084 0.000 1.184 465 V CA 0.715 63.039 62.300 0.040 0.000 1.104 465 V CB -0.058 31.803 31.823 0.064 0.000 0.799 465 V HN 0.878 nan 8.190 nan 0.000 0.462 466 H N -0.360 118.682 119.070 -0.046 0.000 3.094 466 H HA 0.491 5.050 4.556 0.005 0.000 0.346 466 H C -1.443 173.924 175.328 0.066 0.000 1.238 466 H CA -1.020 55.002 56.048 -0.044 0.000 1.209 466 H CB 1.568 31.287 29.762 -0.071 0.000 1.911 466 H HN 0.123 nan 8.280 nan 0.000 0.540 467 F N 2.041 121.489 119.950 -0.835 0.000 2.619 467 F HA 0.537 5.066 4.527 0.005 0.000 0.308 467 F C -1.874 173.624 175.800 -0.503 0.000 1.097 467 F CA -0.744 56.912 58.000 -0.574 0.000 0.953 467 F CB 1.613 40.448 39.000 -0.274 0.000 1.287 467 F HN 0.712 nan 8.300 nan 0.000 0.446 468 H N 2.838 121.859 119.070 -0.082 0.000 2.744 468 H HA 0.526 5.085 4.556 0.005 0.000 0.339 468 H C -1.375 174.032 175.328 0.133 0.000 1.004 468 H CA -0.934 55.131 56.048 0.029 0.000 1.257 468 H CB 1.177 30.999 29.762 0.101 0.000 1.552 468 H HN 0.823 nan 8.280 nan 0.000 0.522 469 R N 3.169 123.949 120.500 0.466 0.000 2.494 469 R HA 0.323 4.666 4.340 0.005 0.000 0.305 469 R C -1.382 175.054 176.300 0.227 0.000 0.959 469 R CA -0.584 55.680 56.100 0.273 0.000 0.864 469 R CB 1.671 32.141 30.300 0.283 0.000 1.159 469 R HN 0.746 nan 8.270 nan 0.000 0.446 470 S N 1.659 117.412 115.700 0.089 0.000 2.614 470 S HA 0.845 5.318 4.470 0.005 0.000 0.288 470 S C 0.046 174.662 174.600 0.026 0.000 1.137 470 S CA 0.042 58.277 58.200 0.057 0.000 0.992 470 S CB 2.229 65.432 63.200 0.004 0.000 1.026 470 S HN 0.974 nan 8.310 nan 0.000 0.486 471 G N 1.951 110.771 108.800 0.034 0.000 2.217 471 G HA2 0.456 4.419 3.960 0.005 0.000 0.126 471 G HA3 0.456 4.419 3.960 0.005 0.000 0.126 471 G C 0.271 175.193 174.900 0.036 0.000 1.293 471 G CA 0.100 45.217 45.100 0.029 0.000 1.219 471 G HN 1.579 nan 8.290 nan 0.000 0.477 472 A N 0.083 122.925 122.820 0.036 0.000 2.042 472 A HA 0.746 5.069 4.320 0.005 0.000 0.207 472 A C -1.687 175.903 177.584 0.011 0.000 1.598 472 A CA 1.111 53.166 52.037 0.030 0.000 0.818 472 A CB -0.996 18.029 19.000 0.042 0.000 1.169 472 A HN 0.619 nan 8.150 nan 0.000 0.548 473 P HA -0.073 nan 4.420 nan 0.000 0.267 473 P C -0.304 176.977 177.300 -0.032 0.000 1.145 473 P CA 1.271 64.358 63.100 -0.021 0.000 0.753 473 P CB 0.223 31.928 31.700 0.008 0.000 0.748 474 S N 0.802 116.461 115.700 -0.069 0.000 2.222 474 S HA 0.664 5.137 4.470 0.005 0.000 0.173 474 S C 0.011 174.542 174.600 -0.116 0.000 1.466 474 S CA -0.191 57.960 58.200 -0.081 0.000 1.184 474 S CB -0.403 62.770 63.200 -0.045 0.000 1.168 474 S HN 0.621 nan 8.310 nan 0.000 0.475 475 V N 0.000 119.844 119.914 -0.117 0.000 2.409 475 V HA 0.000 4.123 4.120 0.005 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