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_D DATA FIRST_RESID 338 DATA SEQUENCE IEDEDTKVRK QEIIKVTEQL IEAISNGDFE SYTKMCDPGM TAFEPEALGN DATA SEQUENCE LVEGLDFHRF YFENLWSRNS KPVHTTILNP HIHLMGDESA CIAYIRITQY DATA SEQUENCE LDAGGIPRTA QSEETRVWHR RDGKWQIVHF HRSGAPSV 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 338 I HA 0.000 nan 4.170 nan 0.000 0.288 338 I C 0.000 176.117 176.117 -0.001 0.000 1.063 338 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 338 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 339 E N 3.741 123.941 120.200 0.001 0.000 2.293 339 E HA 0.532 4.881 4.350 -0.001 0.000 0.270 339 E C -1.488 175.113 176.600 0.002 0.000 0.879 339 E CA -0.157 56.243 56.400 0.001 0.000 0.756 339 E CB 2.441 32.142 29.700 0.003 0.000 1.208 339 E HN 0.799 nan 8.360 nan 0.000 0.428 340 D N 1.240 121.641 120.400 0.002 0.000 4.383 340 D HA -0.122 4.517 4.640 -0.001 0.000 0.154 340 D C -0.060 176.240 176.300 0.001 0.000 0.416 340 D CA 0.235 54.237 54.000 0.003 0.000 0.604 340 D CB -0.827 39.975 40.800 0.003 0.000 1.641 340 D HN 0.352 nan 8.370 nan 0.000 0.062 341 E N 0.957 121.156 120.200 -0.002 0.000 2.558 341 E HA 0.123 4.472 4.350 -0.001 0.000 0.205 341 E C 0.927 177.523 176.600 -0.006 0.000 1.006 341 E CA 0.081 56.477 56.400 -0.006 0.000 0.961 341 E CB -0.061 29.634 29.700 -0.008 0.000 1.044 341 E HN 0.398 nan 8.360 nan 0.000 0.465 342 D N 0.779 121.179 120.400 0.000 0.000 2.289 342 D HA -0.164 4.476 4.640 -0.001 0.000 0.207 342 D C 1.501 177.803 176.300 0.004 0.000 0.966 342 D CA 1.449 55.451 54.000 0.003 0.000 0.868 342 D CB -0.315 40.491 40.800 0.010 0.000 0.943 342 D HN 0.233 nan 8.370 nan 0.000 0.514 343 T N -1.359 113.197 114.554 0.003 0.000 2.915 343 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 343 T C 1.925 176.614 174.700 -0.018 0.000 1.071 343 T CA 1.240 63.340 62.100 0.001 0.000 1.132 343 T CB -0.140 68.730 68.868 0.003 0.000 0.878 343 T HN 0.001 nan 8.240 nan 0.000 0.479 344 K N 1.684 122.071 120.400 -0.021 0.000 2.025 344 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 344 K C 2.334 178.911 176.600 -0.039 0.000 1.049 344 K CA 1.726 57.993 56.287 -0.033 0.000 0.933 344 K CB -0.842 31.642 32.500 -0.028 0.000 0.714 344 K HN 0.459 nan 8.250 nan 0.000 0.438 345 V N -1.637 118.261 119.914 -0.027 0.000 2.719 345 V HA -0.004 4.115 4.120 -0.001 0.000 0.252 345 V C 2.044 178.118 176.094 -0.032 0.000 1.065 345 V CA 1.121 63.404 62.300 -0.029 0.000 1.086 345 V CB -0.517 31.297 31.823 -0.015 0.000 0.700 345 V HN 0.159 nan 8.190 nan 0.000 0.467 346 R N 0.672 121.160 120.500 -0.020 0.000 2.075 346 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 346 R C 2.493 178.740 176.300 -0.088 0.000 1.126 346 R CA 1.751 57.842 56.100 -0.015 0.000 0.963 346 R CB -0.332 29.981 30.300 0.022 0.000 0.858 346 R HN 0.522 nan 8.270 nan 0.000 0.435 347 K N 0.150 120.496 120.400 -0.089 0.000 2.097 347 K HA -0.186 4.133 4.320 -0.001 0.000 0.205 347 K C 2.139 178.647 176.600 -0.154 0.000 1.050 347 K CA 1.150 57.361 56.287 -0.128 0.000 0.938 347 K CB -0.006 32.434 32.500 -0.100 0.000 0.718 347 K HN -0.018 nan 8.250 nan 0.000 0.442 348 Q N 1.699 121.427 119.800 -0.120 0.000 2.167 348 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 348 Q C 1.766 177.672 176.000 -0.156 0.000 0.970 348 Q CA 1.726 57.456 55.803 -0.121 0.000 0.855 348 Q CB -0.002 28.686 28.738 -0.084 0.000 0.911 348 Q HN 0.272 nan 8.270 nan 0.000 0.438 349 E N -0.287 119.817 120.200 -0.159 0.000 2.031 349 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 349 E C 1.498 177.860 176.600 -0.397 0.000 0.994 349 E CA 1.565 57.852 56.400 -0.188 0.000 0.800 349 E CB -0.428 29.218 29.700 -0.089 0.000 0.752 349 E HN 0.412 nan 8.360 nan 0.000 0.447 350 I N 0.786 121.045 120.570 -0.518 0.000 2.226 350 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 350 I C 2.265 178.069 176.117 -0.523 0.000 1.100 350 I CA 1.058 61.904 61.300 -0.758 0.000 1.374 350 I CB -0.410 37.212 38.000 -0.630 0.000 1.057 350 I HN 0.283 nan 8.210 nan 0.000 0.413 351 I N -0.036 120.345 120.570 -0.316 0.000 2.361 351 I HA -0.322 3.847 4.170 -0.001 0.000 0.251 351 I C 2.477 178.461 176.117 -0.221 0.000 1.133 351 I CA 1.207 62.370 61.300 -0.228 0.000 1.413 351 I CB -0.366 37.534 38.000 -0.167 0.000 1.073 351 I HN 0.238 nan 8.210 nan 0.000 0.424 352 K N 1.085 121.348 120.400 -0.228 0.000 2.025 352 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 352 K C 2.087 178.572 176.600 -0.192 0.000 1.049 352 K CA 1.760 57.943 56.287 -0.174 0.000 0.933 352 K CB -0.010 32.407 32.500 -0.138 0.000 0.714 352 K HN 0.292 nan 8.250 nan 0.000 0.438 353 V N -1.288 118.425 119.914 -0.335 0.000 2.515 353 V HA -0.161 3.958 4.120 -0.001 0.000 0.250 353 V C 1.879 177.863 176.094 -0.182 0.000 1.058 353 V CA 2.141 64.221 62.300 -0.367 0.000 1.064 353 V CB -1.118 30.209 31.823 -0.828 0.000 0.675 353 V HN 0.248 nan 8.190 nan 0.000 0.461 354 T N 0.272 114.723 114.554 -0.172 0.000 2.777 354 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 354 T C 1.833 176.548 174.700 0.025 0.000 1.040 354 T CA 2.028 64.208 62.100 0.134 0.000 1.141 354 T CB -0.291 68.608 68.868 0.052 0.000 0.868 354 T HN 0.654 nan 8.240 nan 0.000 0.444 355 E N 0.847 121.005 120.200 -0.070 0.000 2.077 355 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 355 E C 2.523 179.121 176.600 -0.004 0.000 0.989 355 E CA 0.971 57.333 56.400 -0.064 0.000 0.800 355 E CB -0.059 29.592 29.700 -0.081 0.000 0.746 355 E HN 0.533 nan 8.360 nan 0.000 0.452 356 Q N 0.174 119.981 119.800 0.011 0.000 2.050 356 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 356 Q C 2.327 178.397 176.000 0.116 0.000 0.980 356 Q CA 1.068 56.902 55.803 0.052 0.000 0.840 356 Q CB -0.137 28.625 28.738 0.039 0.000 0.898 356 Q HN 0.212 nan 8.270 nan 0.000 0.424 357 L N 0.759 122.088 121.223 0.176 0.000 1.989 357 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 357 L C 2.028 179.018 176.870 0.200 0.000 1.071 357 L CA 1.673 56.664 54.840 0.252 0.000 0.749 357 L CB -0.307 41.956 42.059 0.340 0.000 0.890 357 L HN 0.221 nan 8.230 nan 0.000 0.431 358 I N -0.635 120.006 120.570 0.119 0.000 2.286 358 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 358 I C 2.385 178.531 176.117 0.047 0.000 1.115 358 I CA 1.454 62.789 61.300 0.059 0.000 1.392 358 I CB -0.412 37.587 38.000 -0.001 0.000 1.065 358 I HN 0.407 nan 8.210 nan 0.000 0.418 359 E N 0.913 121.148 120.200 0.057 0.000 2.072 359 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 359 E C 2.386 179.040 176.600 0.090 0.000 0.985 359 E CA 1.237 57.670 56.400 0.056 0.000 0.801 359 E CB -0.166 29.566 29.700 0.052 0.000 0.750 359 E HN 0.511 nan 8.360 nan 0.000 0.452 360 A N 1.384 124.290 122.820 0.143 0.000 1.883 360 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 360 A C 2.196 179.907 177.584 0.212 0.000 1.186 360 A CA 1.237 53.401 52.037 0.211 0.000 0.624 360 A CB -0.691 18.485 19.000 0.292 0.000 0.822 360 A HN 0.137 nan 8.150 nan 0.000 0.444 361 I N -0.819 119.842 120.570 0.153 0.000 2.127 361 I HA -0.246 3.923 4.170 -0.001 0.000 0.241 361 I C 2.795 178.806 176.117 -0.177 0.000 1.075 361 I CA 1.670 62.906 61.300 -0.107 0.000 1.334 361 I CB -0.369 37.553 38.000 -0.130 0.000 1.040 361 I HN 0.375 nan 8.210 nan 0.000 0.405 362 S N 0.769 116.430 115.700 -0.064 0.000 2.419 362 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 362 S C 1.500 176.094 174.600 -0.011 0.000 1.019 362 S CA 1.446 59.616 58.200 -0.050 0.000 0.982 362 S CB -0.289 62.901 63.200 -0.016 0.000 0.789 362 S HN 0.412 nan 8.310 nan 0.000 0.490 363 N N 0.481 119.205 118.700 0.040 0.000 2.270 363 N HA 0.190 4.929 4.740 -0.001 0.000 0.198 363 N C 1.044 176.649 175.510 0.158 0.000 1.117 363 N CA 0.720 53.827 53.050 0.095 0.000 0.845 363 N CB 0.217 38.773 38.487 0.114 0.000 0.980 363 N HN 0.456 nan 8.380 nan 0.000 0.486 364 G N 1.470 110.330 108.800 0.099 0.000 2.225 364 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.267 364 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.267 364 G C -0.214 174.914 174.900 0.379 0.000 1.024 364 G CA 0.398 45.612 45.100 0.191 0.000 0.784 364 G HN 0.379 nan 8.290 nan 0.000 0.507 365 D N -0.498 120.124 120.400 0.369 0.000 2.517 365 D HA 0.327 4.966 4.640 -0.001 0.000 0.220 365 D C 1.157 177.714 176.300 0.429 0.000 1.158 365 D CA -1.060 53.138 54.000 0.329 0.000 0.992 365 D CB -0.481 40.454 40.800 0.225 0.000 1.058 365 D HN 0.086 nan 8.370 nan 0.000 0.516 366 F N 2.511 122.604 119.950 0.238 0.000 2.216 366 F HA -0.125 4.401 4.527 -0.002 0.000 0.300 366 F C 1.694 177.499 175.800 0.008 0.000 1.085 366 F CA 1.267 59.233 58.000 -0.057 0.000 1.326 366 F CB 0.310 39.196 39.000 -0.191 0.000 1.027 366 F HN 0.275 nan 8.300 nan 0.000 0.497 367 E N -0.129 120.091 120.200 0.034 0.000 2.031 367 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 367 E C 2.454 179.009 176.600 -0.074 0.000 0.994 367 E CA 1.810 58.175 56.400 -0.059 0.000 0.800 367 E CB -0.658 29.052 29.700 0.017 0.000 0.752 367 E HN 0.238 nan 8.360 nan 0.000 0.447 368 S N -0.187 115.528 115.700 0.025 0.000 2.382 368 S HA -0.187 4.282 4.470 -0.001 0.000 0.228 368 S C 1.719 176.342 174.600 0.037 0.000 1.027 368 S CA 1.144 59.372 58.200 0.048 0.000 0.991 368 S CB -0.460 62.804 63.200 0.107 0.000 0.823 368 S HN 0.324 nan 8.310 nan 0.000 0.469 369 Y N 2.940 123.185 120.300 -0.091 0.000 2.070 369 Y HA -0.269 4.280 4.550 -0.002 0.000 0.280 369 Y C 2.935 178.678 175.900 -0.260 0.000 1.148 369 Y CA 2.058 60.075 58.100 -0.138 0.000 1.125 369 Y CB -1.233 37.094 38.460 -0.221 0.000 0.975 369 Y HN 0.419 nan 8.280 nan 0.000 0.492 370 T N -1.644 112.609 114.554 -0.501 0.000 2.759 370 T HA -0.212 4.137 4.350 -0.001 0.000 0.269 370 T C 2.005 176.534 174.700 -0.285 0.000 1.042 370 T CA 1.549 63.349 62.100 -0.500 0.000 1.140 370 T CB -0.389 68.152 68.868 -0.545 0.000 0.864 370 T HN 0.145 nan 8.240 nan 0.000 0.455 371 K N 0.921 121.205 120.400 -0.193 0.000 2.152 371 K HA 0.074 4.393 4.320 -0.001 0.000 0.206 371 K C 2.088 178.652 176.600 -0.060 0.000 1.048 371 K CA 1.285 57.516 56.287 -0.093 0.000 0.933 371 K CB -0.340 32.133 32.500 -0.046 0.000 0.721 371 K HN 0.531 nan 8.250 nan 0.000 0.447 372 M N -0.645 118.900 119.600 -0.091 0.000 2.502 372 M HA 0.004 4.483 4.480 -0.001 0.000 0.243 372 M C 0.294 176.548 176.300 -0.077 0.000 1.130 372 M CA 0.019 55.320 55.300 0.003 0.000 1.055 372 M CB 0.444 33.089 32.600 0.074 0.000 1.457 372 M HN -0.103 nan 8.290 nan 0.000 0.488 373 C N 1.087 120.248 119.300 -0.230 0.000 2.411 373 C HA 0.370 4.829 4.460 -0.001 0.000 0.330 373 C C 0.338 175.270 174.990 -0.096 0.000 1.224 373 C CA -1.547 57.335 59.018 -0.226 0.000 1.770 373 C CB 1.151 28.650 27.740 -0.401 0.000 2.297 373 C HN 0.341 nan 8.230 nan 0.000 0.507 374 D N 2.316 122.696 120.400 -0.033 0.000 2.382 374 D HA 0.118 4.757 4.640 -0.001 0.000 0.245 374 D C -1.538 174.760 176.300 -0.003 0.000 1.120 374 D CA -1.186 52.819 54.000 0.008 0.000 0.890 374 D CB 1.443 42.267 40.800 0.039 0.000 1.201 374 D HN 0.208 nan 8.370 nan 0.000 0.433 375 P HA -0.035 nan 4.420 nan 0.000 0.216 375 P C 0.859 178.172 177.300 0.022 0.000 1.150 375 P CA 1.158 64.265 63.100 0.011 0.000 0.843 375 P CB 0.171 31.876 31.700 0.009 0.000 0.787 376 G N -1.359 107.448 108.800 0.011 0.000 3.440 376 G HA2 0.118 4.077 3.960 -0.001 0.000 0.263 376 G HA3 0.118 4.077 3.960 -0.001 0.000 0.263 376 G C 0.271 175.174 174.900 0.004 0.000 1.236 376 G CA -0.355 44.747 45.100 0.003 0.000 0.927 376 G HN 0.201 nan 8.290 nan 0.000 0.530 377 M N 1.285 120.902 119.600 0.028 0.000 2.251 377 M HA 0.148 4.627 4.480 -0.001 0.000 0.343 377 M C -0.488 175.835 176.300 0.039 0.000 1.245 377 M CA 0.846 56.173 55.300 0.044 0.000 1.061 377 M CB 0.580 33.221 32.600 0.068 0.000 1.723 377 M HN 0.007 nan 8.290 nan 0.000 0.449 378 T N 3.871 118.440 114.554 0.024 0.000 2.885 378 T HA 0.860 5.209 4.350 -0.001 0.000 0.285 378 T C -1.293 173.335 174.700 -0.120 0.000 1.019 378 T CA -0.550 61.525 62.100 -0.042 0.000 1.010 378 T CB 1.499 70.311 68.868 -0.094 0.000 1.022 378 T HN 0.812 nan 8.240 nan 0.000 0.466 379 A N 2.460 125.063 122.820 -0.361 0.000 2.574 379 A HA 0.788 5.107 4.320 -0.001 0.000 0.297 379 A C -1.834 175.372 177.584 -0.630 0.000 1.062 379 A CA -0.641 50.935 52.037 -0.769 0.000 0.686 379 A CB 1.153 19.474 19.000 -1.133 0.000 1.285 379 A HN 0.788 nan 8.150 nan 0.000 0.403 380 F N 1.126 120.742 119.950 -0.557 0.000 2.507 380 F HA 0.571 5.097 4.527 -0.002 0.000 0.328 380 F C 0.322 175.987 175.800 -0.225 0.000 1.136 380 F CA -0.131 57.628 58.000 -0.403 0.000 0.930 380 F CB 1.948 40.524 39.000 -0.706 0.000 1.166 380 F HN 0.818 nan 8.300 nan 0.000 0.436 381 E N 3.786 124.061 120.200 0.126 0.000 2.388 381 E HA 0.335 4.684 4.350 -0.001 0.000 0.280 381 E C -2.841 173.840 176.600 0.134 0.000 1.019 381 E CA -2.065 54.444 56.400 0.182 0.000 0.806 381 E CB 2.099 31.977 29.700 0.298 0.000 1.246 381 E HN 0.117 nan 8.360 nan 0.000 0.443 382 P HA -0.215 nan 4.420 nan 0.000 0.216 382 P C 0.453 177.814 177.300 0.101 0.000 1.154 382 P CA 1.602 64.750 63.100 0.080 0.000 0.865 382 P CB 0.151 31.886 31.700 0.058 0.000 0.789 383 E N -0.801 119.475 120.200 0.127 0.000 2.333 383 E HA -0.057 4.292 4.350 -0.001 0.000 0.198 383 E C 1.738 178.557 176.600 0.365 0.000 1.007 383 E CA 1.088 57.613 56.400 0.207 0.000 0.845 383 E CB -0.697 29.053 29.700 0.083 0.000 0.766 383 E HN 0.220 nan 8.360 nan 0.000 0.507 384 A N 0.367 123.322 122.820 0.225 0.000 2.307 384 A HA 0.182 4.501 4.320 -0.001 0.000 0.218 384 A C 0.534 178.139 177.584 0.035 0.000 1.228 384 A CA -0.246 51.817 52.037 0.044 0.000 0.857 384 A CB -0.456 18.416 19.000 -0.213 0.000 0.897 384 A HN 0.262 nan 8.150 nan 0.000 0.495 385 L N -1.655 119.613 121.223 0.075 0.000 3.739 385 L HA -0.325 4.014 4.340 -0.001 0.000 0.442 385 L C 1.273 178.151 176.870 0.014 0.000 1.241 385 L CA 0.435 55.302 54.840 0.045 0.000 0.819 385 L CB -2.270 39.820 42.059 0.052 0.000 1.679 385 L HN 0.893 nan 8.230 nan 0.000 0.889 386 G N -1.711 107.089 108.800 0.001 0.000 2.179 386 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 386 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 386 G C 0.256 175.170 174.900 0.023 0.000 0.977 386 G CA 0.370 45.452 45.100 -0.030 0.000 0.641 386 G HN 0.528 nan 8.290 nan 0.000 0.533 387 N N -0.115 118.610 118.700 0.041 0.000 2.456 387 N HA 0.477 5.216 4.740 -0.001 0.000 0.296 387 N C -0.270 175.278 175.510 0.064 0.000 1.102 387 N CA -0.577 52.497 53.050 0.040 0.000 0.924 387 N CB 1.921 40.373 38.487 -0.059 0.000 1.186 387 N HN 0.238 nan 8.380 nan 0.000 0.492 388 L N 2.384 123.607 121.223 -0.000 0.000 2.278 388 L HA 0.263 4.603 4.340 -0.001 0.000 0.287 388 L C -0.665 176.010 176.870 -0.324 0.000 1.072 388 L CA -0.467 54.160 54.840 -0.356 0.000 0.819 388 L CB 0.554 42.317 42.059 -0.493 0.000 1.176 388 L HN 0.129 nan 8.230 nan 0.000 0.435 389 V N 5.222 124.905 119.914 -0.385 0.000 2.617 389 V HA 0.374 4.493 4.120 -0.001 0.000 0.298 389 V C -0.011 175.950 176.094 -0.221 0.000 1.048 389 V CA -0.656 61.425 62.300 -0.365 0.000 0.964 389 V CB 1.885 33.329 31.823 -0.632 0.000 1.004 389 V HN 0.734 nan 8.190 nan 0.000 0.466 390 E N 1.522 121.644 120.200 -0.130 0.000 2.244 390 E HA 0.638 4.987 4.350 -0.001 0.000 0.266 390 E C 0.207 176.835 176.600 0.048 0.000 0.914 390 E CA 0.026 56.401 56.400 -0.043 0.000 0.794 390 E CB 2.080 31.750 29.700 -0.051 0.000 1.210 390 E HN 1.066 nan 8.360 nan 0.000 0.414 391 G N 0.494 109.350 108.800 0.092 0.000 2.855 391 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.352 391 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.352 391 G C 0.002 175.083 174.900 0.302 0.000 1.415 391 G CA -0.448 44.742 45.100 0.150 0.000 0.871 391 G HN 0.374 nan 8.290 nan 0.000 0.543 392 L N -0.055 121.363 121.223 0.325 0.000 2.554 392 L HA 0.247 4.586 4.340 -0.001 0.000 0.225 392 L C 2.221 179.395 176.870 0.507 0.000 1.104 392 L CA 1.429 56.590 54.840 0.536 0.000 0.866 392 L CB -0.064 42.222 42.059 0.379 0.000 1.047 392 L HN 0.738 nan 8.230 nan 0.000 0.468 393 D N 0.220 120.807 120.400 0.312 0.000 2.133 393 D HA -0.325 4.314 4.640 -0.001 0.000 0.195 393 D C 2.075 178.468 176.300 0.155 0.000 0.997 393 D CA 1.488 55.610 54.000 0.203 0.000 0.840 393 D CB -0.058 40.824 40.800 0.136 0.000 0.947 393 D HN 0.289 nan 8.370 nan 0.000 0.452 394 F N -0.050 119.894 119.950 -0.010 0.000 2.293 394 F HA -0.124 4.402 4.527 -0.001 0.000 0.300 394 F C 2.119 177.897 175.800 -0.036 0.000 1.086 394 F CA 1.377 59.312 58.000 -0.108 0.000 1.375 394 F CB -0.032 38.830 39.000 -0.229 0.000 1.045 394 F HN 0.152 nan 8.300 nan 0.000 0.516 395 H N -0.405 118.931 119.070 0.443 0.000 2.482 395 H HA 0.015 4.570 4.556 -0.001 0.000 0.286 395 H C 2.309 177.805 175.328 0.279 0.000 1.017 395 H CA 1.006 57.368 56.048 0.523 0.000 1.322 395 H CB -0.514 29.659 29.762 0.685 0.000 1.426 395 H HN 0.300 nan 8.280 nan 0.000 0.546 396 R N 0.804 121.317 120.500 0.021 0.000 2.154 396 R HA -0.212 4.127 4.340 -0.001 0.000 0.248 396 R C 1.989 178.119 176.300 -0.285 0.000 1.155 396 R CA 1.342 57.054 56.100 -0.646 0.000 0.979 396 R CB -0.533 29.378 30.300 -0.648 0.000 0.869 396 R HN 0.168 nan 8.270 nan 0.000 0.452 397 F N 0.578 120.302 119.950 -0.377 0.000 2.126 397 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 397 F C 1.257 176.741 175.800 -0.527 0.000 1.096 397 F CA 1.622 59.297 58.000 -0.543 0.000 1.255 397 F CB -0.353 38.124 39.000 -0.871 0.000 0.997 397 F HN 0.048 nan 8.300 nan 0.000 0.479 398 Y N -2.197 118.069 120.300 -0.057 0.000 2.475 398 Y HA -0.040 4.509 4.550 -0.002 0.000 0.289 398 Y C 1.941 177.766 175.900 -0.126 0.000 1.121 398 Y CA 0.530 58.536 58.100 -0.156 0.000 1.257 398 Y CB -0.693 37.745 38.460 -0.036 0.000 1.026 398 Y HN -0.029 nan 8.280 nan 0.000 0.555 399 F N 0.228 120.127 119.950 -0.086 0.000 2.367 399 F HA -0.075 4.451 4.527 -0.001 0.000 0.298 399 F C 1.980 177.714 175.800 -0.110 0.000 1.094 399 F CA 0.708 58.678 58.000 -0.050 0.000 1.409 399 F CB -0.074 38.900 39.000 -0.043 0.000 1.064 399 F HN 0.042 nan 8.300 nan 0.000 0.528 400 E N 0.055 120.211 120.200 -0.072 0.000 2.048 400 E HA -0.019 4.330 4.350 -0.001 0.000 0.193 400 E C 1.175 177.730 176.600 -0.074 0.000 0.956 400 E CA 0.713 57.017 56.400 -0.159 0.000 0.846 400 E CB -0.889 28.666 29.700 -0.241 0.000 0.827 400 E HN 0.238 nan 8.360 nan 0.000 0.466 401 N N 0.579 119.076 118.700 -0.338 0.000 2.551 401 N HA -0.006 4.734 4.740 -0.001 0.000 0.199 401 N C 0.433 175.778 175.510 -0.274 0.000 1.277 401 N CA 0.270 53.099 53.050 -0.369 0.000 0.870 401 N CB 0.261 38.278 38.487 -0.784 0.000 1.028 401 N HN -0.027 nan 8.380 nan 0.000 0.452 402 L N -0.632 120.515 121.223 -0.127 0.000 3.695 402 L HA 0.210 4.549 4.340 -0.001 0.000 0.349 402 L C 0.012 176.892 176.870 0.017 0.000 1.304 402 L CA -0.314 54.482 54.840 -0.072 0.000 1.078 402 L CB -0.083 41.935 42.059 -0.069 0.000 1.440 402 L HN 0.275 nan 8.230 nan 0.000 0.620 403 W N -1.154 120.071 121.300 -0.124 0.000 3.256 403 W HA 0.311 4.970 4.660 -0.001 0.000 0.269 403 W C 0.090 176.572 176.519 -0.062 0.000 1.310 403 W CA -0.115 57.181 57.345 -0.082 0.000 1.673 403 W CB -0.878 28.558 29.460 -0.039 0.000 1.115 403 W HN 0.219 nan 8.180 nan 0.000 0.686 404 S N 3.196 118.664 115.700 -0.387 0.000 3.305 404 S HA -0.019 4.450 4.470 -0.001 0.000 0.248 404 S C 1.514 175.917 174.600 -0.327 0.000 1.288 404 S CA -0.090 57.812 58.200 -0.497 0.000 1.249 404 S CB -0.684 62.356 63.200 -0.266 0.000 1.116 404 S HN 0.246 nan 8.310 nan 0.000 0.465 405 R N 0.727 121.040 120.500 -0.311 0.000 2.423 405 R HA 0.152 4.491 4.340 -0.001 0.000 0.248 405 R C -0.245 175.939 176.300 -0.194 0.000 1.019 405 R CA -0.061 55.928 56.100 -0.184 0.000 1.119 405 R CB -1.189 29.043 30.300 -0.113 0.000 1.176 405 R HN 0.420 nan 8.270 nan 0.000 0.526 406 N N 1.477 120.007 118.700 -0.284 0.000 2.466 406 N HA -0.042 4.697 4.740 -0.001 0.000 0.211 406 N C -0.111 175.310 175.510 -0.148 0.000 1.256 406 N CA 0.434 53.341 53.050 -0.239 0.000 0.840 406 N CB 0.299 38.591 38.487 -0.324 0.000 1.079 406 N HN 0.417 nan 8.380 nan 0.000 0.466 407 S N -1.334 114.297 115.700 -0.114 0.000 2.760 407 S HA 0.237 4.706 4.470 -0.001 0.000 0.263 407 S C -0.135 174.439 174.600 -0.044 0.000 1.007 407 S CA -0.526 57.631 58.200 -0.073 0.000 1.358 407 S CB 0.547 63.704 63.200 -0.072 0.000 1.228 407 S HN 0.017 nan 8.310 nan 0.000 0.684 408 K N 1.349 121.724 120.400 -0.041 0.000 2.570 408 K HA 0.518 4.837 4.320 -0.001 0.000 0.256 408 K C -3.394 173.206 176.600 0.000 0.000 0.939 408 K CA -0.922 55.360 56.287 -0.008 0.000 0.833 408 K CB 2.193 34.703 32.500 0.017 0.000 1.318 408 K HN 0.011 nan 8.250 nan 0.000 0.433 409 P HA 0.289 nan 4.420 nan 0.000 0.281 409 P C -1.283 176.054 177.300 0.062 0.000 1.249 409 P CA -0.844 62.273 63.100 0.028 0.000 0.810 409 P CB 0.979 32.691 31.700 0.021 0.000 1.008 410 V N -0.673 119.283 119.914 0.071 0.000 2.656 410 V HA 0.646 4.765 4.120 -0.001 0.000 0.307 410 V C -0.937 175.241 176.094 0.140 0.000 1.051 410 V CA -0.701 61.660 62.300 0.101 0.000 0.893 410 V CB 1.712 33.570 31.823 0.058 0.000 0.999 410 V HN 0.579 nan 8.190 nan 0.000 0.426 411 H N 1.399 120.495 119.070 0.043 0.000 2.589 411 H HA 0.778 5.333 4.556 -0.001 0.000 0.351 411 H C -0.599 174.752 175.328 0.037 0.000 1.074 411 H CA 0.094 56.159 56.048 0.029 0.000 1.203 411 H CB 2.135 31.909 29.762 0.020 0.000 1.558 411 H HN 0.905 nan 8.280 nan 0.000 0.522 412 T N 4.255 118.497 114.554 -0.520 0.000 2.856 412 T HA 0.470 4.819 4.350 -0.001 0.000 0.283 412 T C -0.720 173.710 174.700 -0.450 0.000 1.008 412 T CA -0.637 61.260 62.100 -0.339 0.000 0.997 412 T CB 1.294 70.063 68.868 -0.166 0.000 0.992 412 T HN 0.649 nan 8.240 nan 0.000 0.454 413 T N 2.784 117.212 114.554 -0.210 0.000 2.861 413 T HA 0.566 4.915 4.350 -0.001 0.000 0.287 413 T C -0.389 174.281 174.700 -0.050 0.000 1.003 413 T CA -0.520 61.505 62.100 -0.125 0.000 0.977 413 T CB 0.848 69.697 68.868 -0.032 0.000 0.996 413 T HN 0.420 nan 8.240 nan 0.000 0.448 414 I N 3.884 124.412 120.570 -0.069 0.000 2.330 414 I HA 0.394 4.564 4.170 -0.001 0.000 0.289 414 I C -0.505 175.618 176.117 0.011 0.000 1.001 414 I CA -0.620 60.642 61.300 -0.063 0.000 1.193 414 I CB 0.872 38.715 38.000 -0.262 0.000 1.345 414 I HN 0.317 nan 8.210 nan 0.000 0.461 415 L N 5.854 127.135 121.223 0.097 0.000 2.331 415 L HA 0.415 4.754 4.340 -0.001 0.000 0.275 415 L C 0.650 177.600 176.870 0.133 0.000 1.022 415 L CA -0.824 54.071 54.840 0.091 0.000 0.812 415 L CB 1.159 43.267 42.059 0.082 0.000 1.257 415 L HN 0.632 nan 8.230 nan 0.000 0.435 416 N N 1.028 119.793 118.700 0.107 0.000 2.705 416 N HA -0.130 4.609 4.740 -0.001 0.000 0.255 416 N C -2.486 173.179 175.510 0.258 0.000 1.008 416 N CA -0.005 53.139 53.050 0.156 0.000 0.742 416 N CB -0.890 37.696 38.487 0.164 0.000 0.906 416 N HN 0.282 nan 8.380 nan 0.000 0.541 417 P HA 0.107 nan 4.420 nan 0.000 0.269 417 P C -0.739 176.616 177.300 0.091 0.000 1.209 417 P CA 0.698 63.900 63.100 0.171 0.000 0.776 417 P CB 0.421 32.140 31.700 0.031 0.000 0.876 418 H N 1.855 120.950 119.070 0.042 0.000 3.018 418 H HA 0.334 4.889 4.556 -0.001 0.000 0.334 418 H C -0.655 174.624 175.328 -0.081 0.000 0.983 418 H CA -0.473 55.545 56.048 -0.050 0.000 1.363 418 H CB 1.173 30.904 29.762 -0.051 0.000 1.668 418 H HN 0.218 nan 8.280 nan 0.000 0.513 419 I N 3.251 123.767 120.570 -0.089 0.000 2.525 419 I HA 0.180 4.350 4.170 -0.001 0.000 0.301 419 I C 0.180 176.171 176.117 -0.209 0.000 0.992 419 I CA -0.363 60.893 61.300 -0.072 0.000 1.162 419 I CB 1.160 39.118 38.000 -0.070 0.000 1.332 419 I HN 0.486 nan 8.210 nan 0.000 0.458 420 H N 6.204 125.322 119.070 0.080 0.000 2.727 420 H HA 0.484 5.039 4.556 -0.001 0.000 0.330 420 H C -0.958 174.413 175.328 0.072 0.000 0.986 420 H CA -0.552 55.543 56.048 0.078 0.000 1.251 420 H CB 1.569 31.386 29.762 0.092 0.000 1.493 420 H HN 0.324 nan 8.280 nan 0.000 0.515 421 L N 4.354 125.671 121.223 0.156 0.000 2.312 421 L HA 0.425 4.765 4.340 -0.001 0.000 0.281 421 L C 0.209 177.169 176.870 0.150 0.000 1.070 421 L CA -0.344 54.574 54.840 0.130 0.000 0.805 421 L CB 0.828 42.938 42.059 0.086 0.000 1.174 421 L HN 0.472 nan 8.230 nan 0.000 0.434 422 M N 3.244 122.942 119.600 0.165 0.000 1.988 422 M HA 0.478 4.957 4.480 -0.001 0.000 0.243 422 M C 0.106 176.499 176.300 0.155 0.000 0.897 422 M CA -0.338 55.051 55.300 0.149 0.000 0.935 422 M CB 1.705 34.396 32.600 0.152 0.000 1.956 422 M HN 0.783 nan 8.290 nan 0.000 0.389 423 G N 0.961 109.836 108.800 0.125 0.000 2.796 423 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.571 423 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.571 423 G C -0.315 174.665 174.900 0.134 0.000 1.370 423 G CA -0.457 44.710 45.100 0.112 0.000 0.856 423 G HN 0.678 nan 8.290 nan 0.000 0.538 424 D N 0.383 120.841 120.400 0.097 0.000 2.348 424 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 424 D C 1.535 177.877 176.300 0.070 0.000 0.998 424 D CA 1.003 55.060 54.000 0.095 0.000 0.873 424 D CB 0.332 41.152 40.800 0.032 0.000 0.925 424 D HN 0.496 nan 8.370 nan 0.000 0.524 425 E N -0.031 120.195 120.200 0.044 0.000 2.538 425 E HA 0.079 4.428 4.350 -0.001 0.000 0.207 425 E C 0.173 176.855 176.600 0.137 0.000 1.002 425 E CA -0.005 56.313 56.400 -0.135 0.000 0.952 425 E CB 1.052 30.614 29.700 -0.230 0.000 1.031 425 E HN -0.057 nan 8.360 nan 0.000 0.476 426 S N 0.518 116.455 115.700 0.394 0.000 2.672 426 S HA 0.738 5.207 4.470 -0.001 0.000 0.291 426 S C -1.065 173.783 174.600 0.414 0.000 1.145 426 S CA -0.358 58.134 58.200 0.486 0.000 1.013 426 S CB 1.333 64.745 63.200 0.353 0.000 1.017 426 S HN 0.122 nan 8.310 nan 0.000 0.487 427 A N 2.501 125.555 122.820 0.390 0.000 2.515 427 A HA 0.878 5.197 4.320 -0.001 0.000 0.296 427 A C -0.913 176.836 177.584 0.275 0.000 1.094 427 A CA -0.748 51.405 52.037 0.193 0.000 0.718 427 A CB 1.502 20.411 19.000 -0.152 0.000 1.307 427 A HN 1.323 nan 8.150 nan 0.000 0.408 428 C N 1.880 121.332 119.300 0.253 0.000 2.446 428 C HA 0.781 5.240 4.460 -0.001 0.000 0.329 428 C C -1.052 174.115 174.990 0.295 0.000 1.166 428 C CA -0.434 58.756 59.018 0.287 0.000 1.341 428 C CB -0.519 27.375 27.740 0.256 0.000 1.970 428 C HN 0.870 nan 8.230 nan 0.000 0.452 429 I N 5.598 126.358 120.570 0.318 0.000 2.545 429 I HA 0.769 4.938 4.170 -0.001 0.000 0.292 429 I C -0.294 176.000 176.117 0.295 0.000 1.040 429 I CA -0.121 61.365 61.300 0.310 0.000 1.068 429 I CB 1.783 39.993 38.000 0.350 0.000 1.251 429 I HN 0.888 nan 8.210 nan 0.000 0.424 430 A N 7.006 129.987 122.820 0.267 0.000 2.356 430 A HA 0.817 5.136 4.320 -0.001 0.000 0.310 430 A C -1.611 176.088 177.584 0.192 0.000 1.075 430 A CA -0.332 51.773 52.037 0.114 0.000 0.746 430 A CB 1.015 20.063 19.000 0.081 0.000 1.221 430 A HN 0.776 nan 8.150 nan 0.000 0.443 431 Y N 0.387 120.730 120.300 0.072 0.000 2.689 431 Y HA 0.746 5.295 4.550 -0.001 0.000 0.333 431 Y C -1.124 174.800 175.900 0.040 0.000 1.208 431 Y CA -1.778 56.361 58.100 0.065 0.000 1.055 431 Y CB 0.802 39.299 38.460 0.061 0.000 1.304 431 Y HN 0.395 nan 8.280 nan 0.000 0.455 432 I N 2.708 123.405 120.570 0.212 0.000 2.353 432 I HA 0.408 4.578 4.170 -0.001 0.000 0.293 432 I C -0.148 176.119 176.117 0.249 0.000 0.992 432 I CA -0.458 60.915 61.300 0.121 0.000 1.268 432 I CB 1.392 39.447 38.000 0.091 0.000 1.387 432 I HN 0.741 nan 8.210 nan 0.000 0.478 433 R N 7.208 127.818 120.500 0.184 0.000 2.265 433 R HA 0.605 4.944 4.340 -0.001 0.000 0.328 433 R C -1.205 175.159 176.300 0.107 0.000 0.969 433 R CA -0.451 55.776 56.100 0.211 0.000 0.832 433 R CB 0.878 31.320 30.300 0.236 0.000 1.139 433 R HN 0.566 nan 8.270 nan 0.000 0.457 434 I N 3.823 124.442 120.570 0.081 0.000 2.354 434 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 434 I C -0.337 175.812 176.117 0.053 0.000 0.989 434 I CA -0.675 60.664 61.300 0.065 0.000 1.188 434 I CB 2.281 40.316 38.000 0.058 0.000 1.342 434 I HN 0.567 nan 8.210 nan 0.000 0.457 435 T N 5.683 120.291 114.554 0.090 0.000 2.792 435 T HA 0.357 4.706 4.350 -0.001 0.000 0.280 435 T C -0.480 174.340 174.700 0.200 0.000 0.990 435 T CA -0.666 61.507 62.100 0.121 0.000 0.960 435 T CB 1.339 70.280 68.868 0.122 0.000 0.939 435 T HN 0.468 nan 8.240 nan 0.000 0.439 436 Q N 2.718 122.619 119.800 0.169 0.000 2.347 436 Q HA 0.555 4.894 4.340 -0.001 0.000 0.262 436 Q C -1.108 174.992 176.000 0.168 0.000 0.980 436 Q CA -0.836 55.036 55.803 0.115 0.000 0.867 436 Q CB 1.320 30.123 28.738 0.109 0.000 1.242 436 Q HN 0.824 nan 8.270 nan 0.000 0.453 437 Y N -0.042 120.272 120.300 0.024 0.000 2.638 437 Y HA 0.668 5.217 4.550 -0.001 0.000 0.339 437 Y C -1.060 174.843 175.900 0.006 0.000 1.084 437 Y CA -1.285 56.822 58.100 0.012 0.000 1.068 437 Y CB 1.004 39.465 38.460 0.001 0.000 1.294 437 Y HN 0.355 nan 8.280 nan 0.000 0.480 438 L N 0.058 121.339 121.223 0.098 0.000 2.718 438 L HA 0.340 4.679 4.340 -0.001 0.000 0.166 438 L C 0.195 177.121 176.870 0.093 0.000 1.893 438 L CA -0.073 54.773 54.840 0.009 0.000 2.845 438 L CB -0.004 42.068 42.059 0.021 0.000 2.993 438 L HN 0.970 nan 8.230 nan 0.000 0.684 439 D N -0.432 120.007 120.400 0.065 0.000 3.301 439 D HA -0.345 4.294 4.640 -0.001 0.000 0.217 439 D C 0.516 176.853 176.300 0.062 0.000 1.548 439 D CA 1.460 55.503 54.000 0.072 0.000 1.118 439 D CB -0.685 40.181 40.800 0.111 0.000 0.684 439 D HN 1.042 nan 8.370 nan 0.000 0.821 440 A N -0.915 121.957 122.820 0.087 0.000 2.798 440 A HA 0.152 4.471 4.320 -0.001 0.000 0.282 440 A C 1.736 179.335 177.584 0.026 0.000 1.464 440 A CA 2.308 54.387 52.037 0.070 0.000 0.844 440 A CB -2.044 17.012 19.000 0.094 0.000 1.006 440 A HN 2.243 nan 8.150 nan 0.000 0.577 441 G N -3.379 105.433 108.800 0.019 0.000 2.147 441 G HA2 0.416 4.375 3.960 -0.001 0.000 0.128 441 G HA3 0.416 4.375 3.960 -0.001 0.000 0.128 441 G C 0.992 175.890 174.900 -0.003 0.000 1.026 441 G CA 0.778 45.881 45.100 0.005 0.000 0.693 441 G HN 2.609 nan 8.290 nan 0.000 0.499 442 G N -0.845 107.955 108.800 0.001 0.000 2.180 442 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.263 442 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.263 442 G C 0.474 175.360 174.900 -0.023 0.000 0.989 442 G CA 0.854 45.950 45.100 -0.007 0.000 0.692 442 G HN 1.146 nan 8.290 nan 0.000 0.526 443 I N 0.652 121.201 120.570 -0.035 0.000 2.577 443 I HA 0.322 4.491 4.170 -0.001 0.000 0.300 443 I C -2.025 174.032 176.117 -0.099 0.000 0.990 443 I CA -2.796 58.471 61.300 -0.055 0.000 1.283 443 I CB 1.112 39.083 38.000 -0.048 0.000 1.411 443 I HN -0.197 nan 8.210 nan 0.000 0.515 444 P HA 0.311 nan 4.420 nan 0.000 0.276 444 P C -0.732 176.450 177.300 -0.196 0.000 1.253 444 P CA -0.036 62.980 63.100 -0.141 0.000 0.766 444 P CB 0.547 32.193 31.700 -0.089 0.000 0.845 445 R N 1.701 121.989 120.500 -0.354 0.000 2.837 445 R HA 0.691 5.030 4.340 -0.001 0.000 0.271 445 R C -0.701 175.362 176.300 -0.394 0.000 0.993 445 R CA -0.707 55.160 56.100 -0.389 0.000 0.931 445 R CB 2.130 32.136 30.300 -0.491 0.000 1.206 445 R HN 0.252 nan 8.270 nan 0.000 0.474 446 T N 0.774 115.221 114.554 -0.178 0.000 2.824 446 T HA 0.625 4.974 4.350 -0.001 0.000 0.282 446 T C -1.011 173.735 174.700 0.077 0.000 0.993 446 T CA -0.651 61.428 62.100 -0.035 0.000 0.967 446 T CB 1.819 70.683 68.868 -0.006 0.000 0.960 446 T HN 0.657 nan 8.240 nan 0.000 0.441 447 A N 2.760 125.683 122.820 0.173 0.000 2.365 447 A HA 0.805 5.124 4.320 -0.001 0.000 0.318 447 A C -0.651 176.997 177.584 0.107 0.000 1.091 447 A CA -0.746 51.396 52.037 0.176 0.000 0.763 447 A CB 1.617 20.772 19.000 0.258 0.000 1.248 447 A HN 0.725 nan 8.150 nan 0.000 0.442 448 Q N 0.655 120.501 119.800 0.076 0.000 2.377 448 Q HA 0.704 5.043 4.340 -0.001 0.000 0.271 448 Q C -0.992 175.034 176.000 0.043 0.000 1.077 448 Q CA -0.482 55.355 55.803 0.057 0.000 0.820 448 Q CB 1.870 30.635 28.738 0.044 0.000 1.347 448 Q HN 1.096 nan 8.270 nan 0.000 0.444 449 S N 1.599 117.320 115.700 0.036 0.000 2.535 449 S HA 0.463 4.932 4.470 -0.001 0.000 0.272 449 S C -1.499 173.092 174.600 -0.016 0.000 1.149 449 S CA -1.020 57.189 58.200 0.016 0.000 0.888 449 S CB 1.624 64.840 63.200 0.026 0.000 1.110 449 S HN 0.579 nan 8.310 nan 0.000 0.463 450 E N 1.511 121.682 120.200 -0.049 0.000 2.200 450 E HA 0.524 4.873 4.350 -0.001 0.000 0.283 450 E C -0.529 175.962 176.600 -0.181 0.000 1.015 450 E CA -0.330 56.001 56.400 -0.115 0.000 0.819 450 E CB 0.928 30.562 29.700 -0.111 0.000 1.081 450 E HN 0.630 nan 8.360 nan 0.000 0.397 451 E N 1.538 121.514 120.200 -0.373 0.000 2.266 451 E HA 0.496 4.845 4.350 -0.001 0.000 0.268 451 E C -0.856 175.458 176.600 -0.477 0.000 0.879 451 E CA -0.885 55.255 56.400 -0.434 0.000 0.762 451 E CB 2.246 31.592 29.700 -0.589 0.000 1.199 451 E HN 0.263 nan 8.360 nan 0.000 0.422 452 T N 2.511 116.950 114.554 -0.191 0.000 2.812 452 T HA 0.423 4.772 4.350 -0.001 0.000 0.282 452 T C -0.597 174.109 174.700 0.011 0.000 0.990 452 T CA -0.864 61.195 62.100 -0.069 0.000 0.960 452 T CB 0.833 69.701 68.868 -0.000 0.000 0.948 452 T HN 0.142 nan 8.240 nan 0.000 0.438 453 R N 2.395 122.926 120.500 0.053 0.000 2.480 453 R HA 0.560 4.899 4.340 -0.001 0.000 0.306 453 R C -1.243 175.019 176.300 -0.064 0.000 0.958 453 R CA -0.684 55.388 56.100 -0.046 0.000 0.861 453 R CB 2.011 32.282 30.300 -0.048 0.000 1.171 453 R HN 0.388 nan 8.270 nan 0.000 0.445 454 V N 3.728 123.575 119.914 -0.112 0.000 2.347 454 V HA 0.351 4.470 4.120 -0.001 0.000 0.280 454 V C -0.608 175.458 176.094 -0.046 0.000 1.021 454 V CA -0.780 61.540 62.300 0.033 0.000 0.847 454 V CB 0.839 32.752 31.823 0.149 0.000 0.990 454 V HN 0.589 nan 8.190 nan 0.000 0.444 455 W N 3.480 124.893 121.300 0.188 0.000 2.496 455 W HA 0.571 5.230 4.660 -0.001 0.000 0.327 455 W C 0.188 177.008 176.519 0.500 0.000 1.086 455 W CA -0.345 57.165 57.345 0.276 0.000 1.222 455 W CB 0.816 30.322 29.460 0.076 0.000 1.304 455 W HN 0.525 nan 8.180 nan 0.000 0.547 456 H N 2.671 122.159 119.070 0.697 0.000 2.689 456 H HA 0.372 4.927 4.556 -0.001 0.000 0.346 456 H C -0.770 174.734 175.328 0.293 0.000 1.037 456 H CA -1.209 55.116 56.048 0.462 0.000 1.234 456 H CB 1.391 31.293 29.762 0.234 0.000 1.572 456 H HN 0.353 nan 8.280 nan 0.000 0.524 457 R N 3.701 123.856 120.500 -0.575 0.000 2.248 457 R HA 0.159 4.499 4.340 -0.001 0.000 0.328 457 R C -0.652 175.264 176.300 -0.641 0.000 1.067 457 R CA -0.246 55.306 56.100 -0.914 0.000 0.924 457 R CB 0.091 29.592 30.300 -1.332 0.000 1.013 457 R HN 0.607 nan 8.270 nan 0.000 0.454 458 R N 3.791 124.083 120.500 -0.348 0.000 2.476 458 R HA 0.176 4.515 4.340 -0.001 0.000 0.305 458 R C -0.954 175.254 176.300 -0.153 0.000 0.965 458 R CA -0.372 55.618 56.100 -0.183 0.000 0.867 458 R CB 0.888 31.177 30.300 -0.019 0.000 1.176 458 R HN 0.780 nan 8.270 nan 0.000 0.447 459 D N 3.877 124.195 120.400 -0.138 0.000 2.686 459 D HA -0.226 4.413 4.640 -0.001 0.000 0.235 459 D C 0.783 177.007 176.300 -0.127 0.000 1.160 459 D CA 1.847 55.782 54.000 -0.108 0.000 0.645 459 D CB -0.863 39.899 40.800 -0.064 0.000 1.039 459 D HN 1.080 nan 8.370 nan 0.000 0.423 460 G N -0.126 108.560 108.800 -0.190 0.000 2.527 460 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.218 460 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.218 460 G C 0.272 175.029 174.900 -0.238 0.000 1.177 460 G CA 0.547 45.532 45.100 -0.191 0.000 0.695 460 G HN 0.712 nan 8.290 nan 0.000 0.517 461 K N -0.146 120.145 120.400 -0.182 0.000 2.123 461 K HA 0.587 4.906 4.320 -0.001 0.000 0.259 461 K C -0.605 175.914 176.600 -0.134 0.000 0.960 461 K CA -1.111 55.100 56.287 -0.126 0.000 0.872 461 K CB 1.440 33.934 32.500 -0.011 0.000 1.079 461 K HN 0.221 nan 8.250 nan 0.000 0.440 462 W N 1.752 123.055 121.300 0.006 0.000 2.238 462 W HA 0.179 4.838 4.660 -0.002 0.000 0.321 462 W C 0.082 176.793 176.519 0.319 0.000 1.293 462 W CA -0.094 57.315 57.345 0.105 0.000 1.204 462 W CB 1.010 30.406 29.460 -0.107 0.000 1.167 462 W HN 0.412 nan 8.180 nan 0.000 0.553 463 Q N 2.881 123.095 119.800 0.689 0.000 2.372 463 Q HA 0.450 4.789 4.340 -0.001 0.000 0.273 463 Q C -0.699 175.492 176.000 0.319 0.000 1.078 463 Q CA -1.162 54.915 55.803 0.455 0.000 0.806 463 Q CB 2.705 31.575 28.738 0.221 0.000 1.332 463 Q HN 0.377 nan 8.270 nan 0.000 0.435 464 I N 1.874 122.381 120.570 -0.105 0.000 2.471 464 I HA -0.016 4.153 4.170 -0.001 0.000 0.286 464 I C 0.835 176.897 176.117 -0.091 0.000 1.079 464 I CA 0.110 61.184 61.300 -0.378 0.000 1.398 464 I CB 1.214 38.866 38.000 -0.579 0.000 1.403 464 I HN 0.485 nan 8.210 nan 0.000 0.530 465 V N 6.166 126.070 119.914 -0.017 0.000 3.431 465 V HA 0.086 4.205 4.120 -0.001 0.000 0.253 465 V C -0.247 175.903 176.094 0.093 0.000 1.184 465 V CA 0.721 63.049 62.300 0.046 0.000 1.104 465 V CB -0.078 31.784 31.823 0.066 0.000 0.799 465 V HN 0.876 nan 8.190 nan 0.000 0.462 466 H N -0.367 118.681 119.070 -0.038 0.000 3.094 466 H HA 0.491 5.046 4.556 -0.001 0.000 0.346 466 H C -1.442 173.932 175.328 0.077 0.000 1.238 466 H CA -1.030 54.997 56.048 -0.035 0.000 1.209 466 H CB 1.566 31.291 29.762 -0.061 0.000 1.911 466 H HN 0.120 nan 8.280 nan 0.000 0.540 467 F N 1.974 121.454 119.950 -0.783 0.000 2.619 467 F HA 0.526 5.052 4.527 -0.001 0.000 0.308 467 F C -1.864 173.635 175.800 -0.502 0.000 1.097 467 F CA -0.754 56.916 58.000 -0.550 0.000 0.953 467 F CB 1.613 40.464 39.000 -0.248 0.000 1.287 467 F HN 0.705 nan 8.300 nan 0.000 0.446 468 H N 2.830 121.850 119.070 -0.084 0.000 2.823 468 H HA 0.501 5.056 4.556 -0.001 0.000 0.332 468 H C -1.296 174.115 175.328 0.139 0.000 0.980 468 H CA -0.918 55.148 56.048 0.029 0.000 1.286 468 H CB 1.090 30.906 29.762 0.090 0.000 1.541 468 H HN 0.806 nan 8.280 nan 0.000 0.521 469 R N 3.934 124.721 120.500 0.478 0.000 2.445 469 R HA 0.341 4.680 4.340 -0.001 0.000 0.308 469 R C -1.171 175.272 176.300 0.238 0.000 0.961 469 R CA -0.446 55.826 56.100 0.288 0.000 0.862 469 R CB 2.042 32.522 30.300 0.299 0.000 1.144 469 R HN 0.524 nan 8.270 nan 0.000 0.447 470 S N 1.168 116.922 115.700 0.090 0.000 2.532 470 S HA 0.752 5.222 4.470 -0.001 0.000 0.301 470 S C 0.319 174.934 174.600 0.026 0.000 1.083 470 S CA 0.620 58.847 58.200 0.045 0.000 1.025 470 S CB 1.677 64.848 63.200 -0.048 0.000 1.056 470 S HN 0.910 nan 8.310 nan 0.000 0.494 471 G N 2.520 111.335 108.800 0.025 0.000 3.597 471 G HA2 0.100 4.059 3.960 -0.001 0.000 0.256 471 G HA3 0.100 4.059 3.960 -0.001 0.000 0.256 471 G C 0.446 175.364 174.900 0.030 0.000 1.792 471 G CA 0.729 45.842 45.100 0.022 0.000 1.219 471 G HN 1.862 nan 8.290 nan 0.000 0.577 472 A N -1.510 121.328 122.820 0.031 0.000 3.445 472 A HA 0.560 4.879 4.320 -0.001 0.000 0.184 472 A C -2.064 175.522 177.584 0.003 0.000 1.331 472 A CA 1.318 53.369 52.037 0.023 0.000 1.364 472 A CB -1.025 17.987 19.000 0.020 0.000 1.117 472 A HN 1.254 nan 8.150 nan 0.000 0.502 473 P HA 0.028 nan 4.420 nan 0.000 0.277 473 P C 0.643 177.904 177.300 -0.065 0.000 1.217 473 P CA 2.012 65.093 63.100 -0.031 0.000 0.802 473 P CB 0.308 32.019 31.700 0.018 0.000 0.769 474 S N -1.234 114.394 115.700 -0.120 0.000 2.455 474 S HA 0.277 4.746 4.470 -0.001 0.000 0.110 474 S C -0.273 174.216 174.600 -0.184 0.000 0.603 474 S CA 0.514 58.631 58.200 -0.138 0.000 1.510 474 S CB -0.944 62.163 63.200 -0.155 0.000 0.940 474 S HN 0.666 nan 8.310 nan 0.000 0.267 475 V N 0.000 119.765 119.914 -0.248 0.000 2.409 475 V HA 0.000 4.119 4.120 -0.001 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