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 1ku7_1_D DATA FIRST_RESID 371 DATA SEQUENCE KALSKLSERE AMVLKMRKGL IDGREHTLEE VGAYFGVTRE RIRQIENKAL DATA SEQUENCE RKLKYHESRT RKLRDFLE 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 371 K HA 0.000 nan 4.320 nan 0.000 0.191 371 K C 0.000 176.594 176.600 -0.010 0.000 0.988 371 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 371 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 372 A N -1.502 121.313 122.820 -0.009 0.000 2.435 372 A HA 0.432 4.752 4.320 0.000 0.000 0.686 372 A C 1.273 178.851 177.584 -0.009 0.000 0.139 372 A CA 1.178 53.210 52.037 -0.008 0.000 0.030 372 A CB -1.889 17.106 19.000 -0.008 0.000 3.973 372 A HN 2.222 nan 8.150 nan 0.000 0.548 373 L N 1.138 122.356 121.223 -0.009 0.000 2.609 373 L HA 0.620 4.960 4.340 0.000 0.000 0.230 373 L C 1.957 178.822 176.870 -0.009 0.000 1.087 373 L CA 2.040 56.875 54.840 -0.009 0.000 0.874 373 L CB -0.945 41.109 42.059 -0.008 0.000 1.114 373 L HN 2.259 nan 8.230 nan 0.000 0.488 374 S N -2.480 113.215 115.700 -0.009 0.000 2.728 374 S HA 0.502 4.972 4.470 0.000 0.000 0.257 374 S C 0.751 175.346 174.600 -0.008 0.000 1.060 374 S CA 0.668 58.863 58.200 -0.009 0.000 1.126 374 S CB -0.346 62.849 63.200 -0.009 0.000 1.099 374 S HN 0.999 nan 8.310 nan 0.000 0.617 375 K N 1.435 121.831 120.400 -0.007 0.000 2.098 375 K HA 0.828 5.148 4.320 0.000 0.000 0.258 375 K C -0.606 175.990 176.600 -0.007 0.000 0.973 375 K CA -0.700 55.584 56.287 -0.006 0.000 0.898 375 K CB 0.291 32.788 32.500 -0.005 0.000 1.057 375 K HN 0.392 nan 8.250 nan 0.000 0.447 376 L N 1.887 123.107 121.223 -0.004 0.000 2.325 376 L HA 0.468 4.809 4.340 0.000 0.000 0.278 376 L C 0.925 177.792 176.870 -0.004 0.000 1.023 376 L CA -1.026 53.811 54.840 -0.005 0.000 0.811 376 L CB 2.096 44.154 42.059 -0.001 0.000 1.249 376 L HN 0.967 nan 8.230 nan 0.000 0.431 377 S N 0.017 115.711 115.700 -0.010 0.000 2.632 377 S HA 0.119 4.589 4.470 0.000 0.000 0.267 377 S C 0.825 175.426 174.600 0.002 0.000 1.276 377 S CA -0.487 57.708 58.200 -0.009 0.000 0.998 377 S CB 1.767 64.953 63.200 -0.023 0.000 0.953 377 S HN 0.693 nan 8.310 nan 0.000 0.547 378 E N 1.409 121.617 120.200 0.013 0.000 2.086 378 E HA -0.257 4.093 4.350 0.000 0.000 0.200 378 E C 2.050 178.681 176.600 0.053 0.000 1.012 378 E CA 1.952 58.375 56.400 0.039 0.000 0.812 378 E CB -0.320 29.410 29.700 0.050 0.000 0.743 378 E HN 0.719 nan 8.360 nan 0.000 0.453 379 R N 0.065 120.573 120.500 0.014 0.000 2.092 379 R HA -0.122 4.218 4.340 0.000 0.000 0.231 379 R C 2.244 178.498 176.300 -0.077 0.000 1.119 379 R CA 1.652 57.724 56.100 -0.048 0.000 0.970 379 R CB -0.161 30.008 30.300 -0.217 0.000 0.864 379 R HN 0.345 nan 8.270 nan 0.000 0.440 380 E N -0.030 120.132 120.200 -0.062 0.000 2.058 380 E HA -0.191 4.159 4.350 0.000 0.000 0.194 380 E C 1.962 178.563 176.600 0.001 0.000 0.997 380 E CA 1.364 57.737 56.400 -0.045 0.000 0.801 380 E CB -0.161 29.518 29.700 -0.035 0.000 0.746 380 E HN 0.406 nan 8.360 nan 0.000 0.450 381 A N 1.020 123.852 122.820 0.019 0.000 1.933 381 A HA -0.201 4.119 4.320 0.000 0.000 0.218 381 A C 2.116 179.738 177.584 0.064 0.000 1.175 381 A CA 1.584 53.642 52.037 0.035 0.000 0.628 381 A CB -0.394 18.626 19.000 0.032 0.000 0.814 381 A HN 0.197 nan 8.150 nan 0.000 0.444 382 M N -0.276 119.387 119.600 0.105 0.000 2.175 382 M HA -0.042 4.438 4.480 0.000 0.000 0.264 382 M C 1.860 178.281 176.300 0.202 0.000 1.063 382 M CA 1.537 56.941 55.300 0.172 0.000 1.119 382 M CB -0.593 32.195 32.600 0.313 0.000 1.377 382 M HN 0.098 nan 8.290 nan 0.000 0.415 383 V N 0.043 120.071 119.914 0.190 0.000 2.332 383 V HA -0.270 3.850 4.120 0.000 0.000 0.248 383 V C 2.361 178.525 176.094 0.116 0.000 1.055 383 V CA 1.476 63.887 62.300 0.185 0.000 1.038 383 V CB -0.819 31.036 31.823 0.054 0.000 0.651 383 V HN 0.419 nan 8.190 nan 0.000 0.450 384 L N -0.257 121.010 121.223 0.073 0.000 2.017 384 L HA -0.154 4.186 4.340 0.000 0.000 0.208 384 L C 2.382 179.284 176.870 0.053 0.000 1.073 384 L CA 1.897 56.769 54.840 0.053 0.000 0.745 384 L CB -0.863 41.217 42.059 0.034 0.000 0.894 384 L HN 0.274 nan 8.230 nan 0.000 0.432 385 K N -1.346 119.086 120.400 0.054 0.000 2.097 385 K HA -0.186 4.134 4.320 0.000 0.000 0.206 385 K C 2.117 178.746 176.600 0.047 0.000 1.049 385 K CA 1.557 57.869 56.287 0.041 0.000 0.933 385 K CB -0.213 32.307 32.500 0.033 0.000 0.717 385 K HN 0.255 nan 8.250 nan 0.000 0.442 386 M N 0.383 120.017 119.600 0.056 0.000 2.156 386 M HA -0.101 4.379 4.480 0.000 0.000 0.264 386 M C 1.982 178.369 176.300 0.145 0.000 1.067 386 M CA 1.279 56.616 55.300 0.062 0.000 1.131 386 M CB 0.222 32.807 32.600 -0.025 0.000 1.368 386 M HN -0.033 nan 8.290 nan 0.000 0.416 387 R N 0.575 121.142 120.500 0.111 0.000 2.075 387 R HA -0.058 4.282 4.340 0.000 0.000 0.232 387 R C 1.618 177.951 176.300 0.055 0.000 1.126 387 R CA 1.036 57.195 56.100 0.098 0.000 0.963 387 R CB -0.517 29.830 30.300 0.078 0.000 0.858 387 R HN 0.313 nan 8.270 nan 0.000 0.435 388 K N -0.448 119.977 120.400 0.042 0.000 2.487 388 K HA 0.109 4.429 4.320 0.000 0.000 0.192 388 K C 0.989 177.593 176.600 0.007 0.000 1.027 388 K CA 0.698 56.996 56.287 0.018 0.000 1.054 388 K CB 0.178 32.689 32.500 0.018 0.000 0.824 388 K HN 0.436 nan 8.250 nan 0.000 0.510 389 G N 1.084 109.895 108.800 0.018 0.000 2.157 389 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 389 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 389 G C 0.675 175.582 174.900 0.013 0.000 0.979 389 G CA -0.012 45.089 45.100 0.002 0.000 0.650 389 G HN 0.239 nan 8.290 nan 0.000 0.529 390 L N 0.244 121.479 121.223 0.020 0.000 2.465 390 L HA 0.122 4.462 4.340 0.000 0.000 0.224 390 L C 2.602 179.478 176.870 0.010 0.000 1.145 390 L CA 1.023 55.871 54.840 0.013 0.000 0.834 390 L CB -0.725 41.342 42.059 0.014 0.000 0.944 390 L HN 0.340 nan 8.230 nan 0.000 0.451 391 I N 0.395 120.975 120.570 0.017 0.000 2.494 391 I HA -0.092 4.078 4.170 0.000 0.000 0.250 391 I C 1.267 177.387 176.117 0.005 0.000 1.112 391 I CA 1.054 62.352 61.300 -0.002 0.000 1.438 391 I CB -0.434 37.544 38.000 -0.038 0.000 1.111 391 I HN 0.297 nan 8.210 nan 0.000 0.431 392 D N -1.330 119.091 120.400 0.035 0.000 2.563 392 D HA 0.203 4.843 4.640 0.000 0.000 0.256 392 D C 1.323 177.633 176.300 0.016 0.000 1.400 392 D CA 0.576 54.596 54.000 0.033 0.000 0.800 392 D CB 0.112 40.955 40.800 0.072 0.000 1.145 392 D HN 0.287 nan 8.370 nan 0.000 0.501 393 G N 0.698 109.499 108.800 0.003 0.000 2.184 393 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 393 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 393 G C 0.037 174.904 174.900 -0.055 0.000 0.975 393 G CA -0.102 44.987 45.100 -0.020 0.000 0.642 393 G HN 0.343 nan 8.290 nan 0.000 0.536 394 R N 0.944 121.389 120.500 -0.092 0.000 2.445 394 R HA 0.443 4.783 4.340 0.000 0.000 0.308 394 R C 0.065 176.134 176.300 -0.386 0.000 0.961 394 R CA -0.612 55.344 56.100 -0.240 0.000 0.862 394 R CB 1.065 31.172 30.300 -0.321 0.000 1.144 394 R HN 0.542 nan 8.270 nan 0.000 0.447 395 E N 2.891 122.912 120.200 -0.299 0.000 2.338 395 E HA 0.147 4.497 4.350 0.000 0.000 0.272 395 E C -0.200 176.172 176.600 -0.380 0.000 1.029 395 E CA -0.104 56.164 56.400 -0.219 0.000 0.872 395 E CB 0.914 30.551 29.700 -0.105 0.000 1.015 395 E HN 0.327 nan 8.360 nan 0.000 0.417 396 H N 0.887 119.953 119.070 -0.006 0.000 2.573 396 H HA 0.198 4.754 4.556 0.001 0.000 0.351 396 H C 0.231 175.566 175.328 0.011 0.000 1.163 396 H CA -0.575 55.471 56.048 -0.003 0.000 1.205 396 H CB 1.808 31.560 29.762 -0.016 0.000 1.605 396 H HN 0.558 nan 8.280 nan 0.000 0.525 397 T N -0.815 113.823 114.554 0.140 0.000 2.828 397 T HA 0.178 4.529 4.350 0.000 0.000 0.290 397 T C 1.854 176.614 174.700 0.100 0.000 1.019 397 T CA -0.770 61.384 62.100 0.090 0.000 1.031 397 T CB 0.650 69.559 68.868 0.068 0.000 1.001 397 T HN 0.438 nan 8.240 nan 0.000 0.531 398 L N 0.254 121.524 121.223 0.078 0.000 2.083 398 L HA -0.086 4.254 4.340 0.000 0.000 0.209 398 L C 2.850 179.772 176.870 0.086 0.000 1.083 398 L CA 1.396 56.285 54.840 0.082 0.000 0.752 398 L CB -0.749 41.346 42.059 0.060 0.000 0.899 398 L HN 0.677 nan 8.230 nan 0.000 0.433 399 E N 0.515 120.758 120.200 0.071 0.000 2.038 399 E HA -0.226 4.124 4.350 0.000 0.000 0.195 399 E C 2.078 178.722 176.600 0.073 0.000 1.000 399 E CA 1.415 57.854 56.400 0.065 0.000 0.803 399 E CB -0.221 29.509 29.700 0.051 0.000 0.750 399 E HN 0.471 nan 8.360 nan 0.000 0.448 400 E N 0.128 120.374 120.200 0.076 0.000 2.077 400 E HA -0.155 4.195 4.350 0.000 0.000 0.193 400 E C 2.136 178.769 176.600 0.056 0.000 0.989 400 E CA 1.367 57.802 56.400 0.058 0.000 0.800 400 E CB -0.099 29.644 29.700 0.071 0.000 0.746 400 E HN 0.061 nan 8.360 nan 0.000 0.452 401 V N 0.931 120.901 119.914 0.094 0.000 2.343 401 V HA -0.195 3.926 4.120 0.000 0.000 0.247 401 V C 2.361 178.616 176.094 0.267 0.000 1.051 401 V CA 1.947 64.345 62.300 0.163 0.000 1.036 401 V CB -1.047 30.904 31.823 0.212 0.000 0.654 401 V HN 0.421 nan 8.190 nan 0.000 0.451 402 G N -0.235 108.686 108.800 0.201 0.000 2.418 402 G HA2 -0.212 3.749 3.960 0.000 0.000 0.217 402 G HA3 -0.212 3.749 3.960 0.000 0.000 0.217 402 G C 1.773 176.762 174.900 0.147 0.000 1.158 402 G CA 1.046 46.262 45.100 0.192 0.000 0.771 402 G HN 0.609 nan 8.290 nan 0.000 0.545 403 A N -0.051 122.827 122.820 0.096 0.000 1.933 403 A HA -0.077 4.243 4.320 0.000 0.000 0.218 403 A C 2.217 179.813 177.584 0.020 0.000 1.175 403 A CA 1.744 53.812 52.037 0.051 0.000 0.628 403 A CB -0.656 18.367 19.000 0.039 0.000 0.814 403 A HN 0.506 nan 8.150 nan 0.000 0.444 404 Y N -0.996 119.229 120.300 -0.126 0.000 2.293 404 Y HA -0.083 4.468 4.550 0.000 0.000 0.291 404 Y C 1.275 176.954 175.900 -0.368 0.000 1.137 404 Y CA 1.321 59.239 58.100 -0.303 0.000 1.202 404 Y CB -0.237 37.931 38.460 -0.487 0.000 0.990 404 Y HN 0.279 nan 8.280 nan 0.000 0.537 405 F N -0.310 119.584 119.950 -0.094 0.000 2.664 405 F HA 0.298 4.824 4.527 -0.001 0.000 0.303 405 F C 1.726 177.465 175.800 -0.103 0.000 1.092 405 F CA 0.228 58.140 58.000 -0.146 0.000 1.305 405 F CB 0.190 39.176 39.000 -0.022 0.000 1.054 405 F HN 0.078 nan 8.300 nan 0.000 0.565 406 G N 1.485 110.313 108.800 0.047 0.000 2.283 406 G HA2 -0.262 3.698 3.960 0.000 0.000 0.280 406 G HA3 -0.262 3.698 3.960 0.000 0.000 0.280 406 G C -0.113 174.820 174.900 0.055 0.000 1.029 406 G CA 0.434 45.551 45.100 0.028 0.000 0.840 406 G HN 0.250 nan 8.290 nan 0.000 0.505 407 V N -1.290 118.679 119.914 0.093 0.000 3.181 407 V HA 0.786 4.906 4.120 0.000 0.000 0.314 407 V C 0.883 177.016 176.094 0.066 0.000 1.173 407 V CA -0.119 62.224 62.300 0.072 0.000 1.052 407 V CB 2.068 33.936 31.823 0.075 0.000 1.123 407 V HN 0.281 nan 8.190 nan 0.000 0.454 408 T N 0.739 115.321 114.554 0.046 0.000 2.913 408 T HA 0.227 4.577 4.350 0.000 0.000 0.287 408 T C 1.257 175.986 174.700 0.049 0.000 1.008 408 T CA -0.136 61.988 62.100 0.041 0.000 1.067 408 T CB 0.701 69.584 68.868 0.026 0.000 0.996 408 T HN 0.774 nan 8.240 nan 0.000 0.513 409 R N 1.909 122.438 120.500 0.048 0.000 2.159 409 R HA -0.103 4.237 4.340 0.000 0.000 0.237 409 R C 1.231 177.556 176.300 0.040 0.000 1.131 409 R CA 1.722 57.853 56.100 0.052 0.000 0.982 409 R CB -0.151 30.176 30.300 0.045 0.000 0.868 409 R HN 0.517 nan 8.270 nan 0.000 0.453 410 E N 0.684 120.902 120.200 0.029 0.000 2.112 410 E HA -0.030 4.320 4.350 0.000 0.000 0.190 410 E C 2.001 178.610 176.600 0.015 0.000 0.979 410 E CA 0.827 57.239 56.400 0.020 0.000 0.814 410 E CB -0.126 29.583 29.700 0.015 0.000 0.762 410 E HN 0.315 nan 8.360 nan 0.000 0.460 411 R N 0.462 120.971 120.500 0.014 0.000 2.075 411 R HA -0.100 4.240 4.340 0.000 0.000 0.232 411 R C 1.870 178.168 176.300 -0.004 0.000 1.126 411 R CA 0.953 57.053 56.100 0.000 0.000 0.963 411 R CB -0.103 30.195 30.300 -0.004 0.000 0.858 411 R HN 0.138 nan 8.270 nan 0.000 0.435 412 I N 1.836 122.417 120.570 0.020 0.000 2.127 412 I HA -0.338 3.832 4.170 0.000 0.000 0.241 412 I C 2.667 178.796 176.117 0.021 0.000 1.075 412 I CA 1.500 62.819 61.300 0.030 0.000 1.334 412 I CB -1.431 36.621 38.000 0.087 0.000 1.040 412 I HN 0.339 nan 8.210 nan 0.000 0.405 413 R N 1.599 122.114 120.500 0.025 0.000 2.103 413 R HA -0.252 4.088 4.340 0.000 0.000 0.242 413 R C 2.031 178.335 176.300 0.007 0.000 1.142 413 R CA 2.119 58.230 56.100 0.019 0.000 0.960 413 R CB -0.775 29.536 30.300 0.019 0.000 0.858 413 R HN 0.505 nan 8.270 nan 0.000 0.439 414 Q N 0.491 120.291 119.800 0.000 0.000 1.993 414 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 414 Q C 2.440 178.431 176.000 -0.016 0.000 0.984 414 Q CA 2.007 57.806 55.803 -0.008 0.000 0.837 414 Q CB -0.098 28.634 28.738 -0.011 0.000 0.902 414 Q HN 0.489 nan 8.270 nan 0.000 0.423 415 I N 0.769 121.321 120.570 -0.029 0.000 2.194 415 I HA -0.330 3.840 4.170 0.000 0.000 0.246 415 I C 2.498 178.597 176.117 -0.030 0.000 1.093 415 I CA 1.753 63.025 61.300 -0.047 0.000 1.355 415 I CB -0.487 37.460 38.000 -0.088 0.000 1.046 415 I HN 0.434 nan 8.210 nan 0.000 0.413 416 E N 1.566 121.758 120.200 -0.013 0.000 2.058 416 E HA -0.271 4.079 4.350 0.000 0.000 0.194 416 E C 1.870 178.470 176.600 -0.000 0.000 0.997 416 E CA 2.019 58.421 56.400 0.002 0.000 0.801 416 E CB -0.145 29.566 29.700 0.018 0.000 0.746 416 E HN 0.531 nan 8.360 nan 0.000 0.450 417 N N -0.115 118.585 118.700 -0.001 0.000 2.120 417 N HA -0.177 4.564 4.740 0.000 0.000 0.188 417 N C 1.889 177.396 175.510 -0.006 0.000 1.024 417 N CA 1.069 54.118 53.050 -0.002 0.000 0.852 417 N CB -0.095 38.391 38.487 -0.001 0.000 1.003 417 N HN 0.082 nan 8.380 nan 0.000 0.424 418 K N 1.137 121.530 120.400 -0.011 0.000 2.097 418 K HA -0.042 4.278 4.320 0.000 0.000 0.205 418 K C 2.016 178.608 176.600 -0.013 0.000 1.050 418 K CA 1.022 57.301 56.287 -0.013 0.000 0.938 418 K CB -0.023 32.465 32.500 -0.019 0.000 0.718 418 K HN 0.094 nan 8.250 nan 0.000 0.442 419 A N 1.084 123.896 122.820 -0.014 0.000 1.933 419 A HA -0.112 4.208 4.320 0.000 0.000 0.218 419 A C 2.031 179.612 177.584 -0.006 0.000 1.175 419 A CA 1.170 53.201 52.037 -0.011 0.000 0.628 419 A CB -0.497 18.497 19.000 -0.010 0.000 0.814 419 A HN 0.302 nan 8.150 nan 0.000 0.444 420 L N -1.228 119.993 121.223 -0.003 0.000 2.056 420 L HA -0.150 4.190 4.340 0.000 0.000 0.207 420 L C 2.850 179.718 176.870 -0.004 0.000 1.078 420 L CA 1.249 56.088 54.840 -0.002 0.000 0.749 420 L CB -0.463 41.597 42.059 0.001 0.000 0.901 420 L HN 0.352 nan 8.230 nan 0.000 0.433 421 R N 0.248 120.745 120.500 -0.005 0.000 2.081 421 R HA -0.146 4.194 4.340 0.000 0.000 0.235 421 R C 2.263 178.558 176.300 -0.008 0.000 1.131 421 R CA 1.121 57.218 56.100 -0.006 0.000 0.960 421 R CB -0.231 30.065 30.300 -0.007 0.000 0.856 421 R HN 0.309 nan 8.270 nan 0.000 0.436 422 K N 0.571 120.966 120.400 -0.008 0.000 2.147 422 K HA -0.106 4.214 4.320 0.000 0.000 0.205 422 K C 2.026 178.621 176.600 -0.008 0.000 1.049 422 K CA 1.036 57.318 56.287 -0.009 0.000 0.936 422 K CB -0.024 32.471 32.500 -0.009 0.000 0.722 422 K HN 0.189 nan 8.250 nan 0.000 0.446 423 L N 0.489 121.708 121.223 -0.007 0.000 2.127 423 L HA -0.114 4.226 4.340 0.000 0.000 0.203 423 L C 2.218 179.083 176.870 -0.009 0.000 1.080 423 L CA 0.976 55.812 54.840 -0.007 0.000 0.768 423 L CB -0.214 41.843 42.059 -0.004 0.000 0.924 423 L HN 0.091 nan 8.230 nan 0.000 0.444 424 K N -0.418 119.977 120.400 -0.009 0.000 1.963 424 K HA -0.255 4.065 4.320 0.000 0.000 0.216 424 K C 2.455 179.046 176.600 -0.015 0.000 1.045 424 K CA 2.256 58.536 56.287 -0.011 0.000 0.954 424 K CB -1.092 31.403 32.500 -0.009 0.000 0.732 424 K HN 0.296 nan 8.250 nan 0.000 0.442 425 Y N 0.182 120.474 120.300 -0.013 0.000 2.062 425 Y HA -0.339 4.212 4.550 0.000 0.000 0.273 425 Y C 2.047 177.937 175.900 -0.017 0.000 1.206 425 Y CA 2.348 60.439 58.100 -0.015 0.000 1.125 425 Y CB -2.519 35.934 38.460 -0.012 0.000 0.951 425 Y HN 0.656 nan 8.280 nan 0.000 0.501 426 H N 0.572 119.633 119.070 -0.015 0.000 4.145 426 H HA 0.363 4.919 4.556 0.000 0.000 0.169 426 H C 1.624 176.941 175.328 -0.018 0.000 0.679 426 H CA 2.199 58.239 56.048 -0.014 0.000 1.315 426 H CB -1.872 27.883 29.762 -0.012 0.000 1.522 426 H HN 2.080 nan 8.280 nan 0.000 0.757 427 E N -0.399 119.788 120.200 -0.021 0.000 5.080 427 E HA -0.387 3.964 4.350 0.000 0.000 0.168 427 E C 2.682 179.261 176.600 -0.035 0.000 1.286 427 E CA 3.724 60.108 56.400 -0.026 0.000 2.223 427 E CB -2.277 27.409 29.700 -0.024 0.000 1.857 427 E HN 2.341 nan 8.360 nan 0.000 0.388 428 S N 1.115 116.795 115.700 -0.033 0.000 2.393 428 S HA -0.334 4.137 4.470 0.000 0.000 0.235 428 S C 2.167 176.735 174.600 -0.053 0.000 1.061 428 S CA 4.036 62.211 58.200 -0.040 0.000 1.129 428 S CB -0.594 62.588 63.200 -0.030 0.000 1.011 428 S HN 1.030 nan 8.310 nan 0.000 0.436 429 R N 0.137 120.612 120.500 -0.042 0.000 2.073 429 R HA -0.105 4.235 4.340 0.000 0.000 0.234 429 R C 2.433 178.697 176.300 -0.059 0.000 1.134 429 R CA 2.190 58.263 56.100 -0.045 0.000 0.952 429 R CB -1.050 29.233 30.300 -0.028 0.000 0.850 429 R HN 0.540 nan 8.270 nan 0.000 0.433 430 T N -0.520 114.003 114.554 -0.051 0.000 3.118 430 T HA 0.025 4.375 4.350 0.000 0.000 0.260 430 T C 1.825 176.481 174.700 -0.074 0.000 1.139 430 T CA 0.403 62.471 62.100 -0.053 0.000 1.085 430 T CB -0.116 68.731 68.868 -0.036 0.000 0.934 430 T HN 0.242 nan 8.240 nan 0.000 0.518 431 R N 0.498 120.947 120.500 -0.085 0.000 2.276 431 R HA 0.095 4.435 4.340 0.000 0.000 0.203 431 R C 2.114 178.310 176.300 -0.173 0.000 1.017 431 R CA 0.371 56.411 56.100 -0.101 0.000 1.010 431 R CB 0.105 30.356 30.300 -0.082 0.000 0.900 431 R HN 0.412 nan 8.270 nan 0.000 0.469 432 K N 0.307 120.573 120.400 -0.223 0.000 2.281 432 K HA -0.170 4.150 4.320 0.000 0.000 0.203 432 K C 1.697 177.914 176.600 -0.638 0.000 1.046 432 K CA 0.880 56.908 56.287 -0.432 0.000 0.938 432 K CB -0.054 32.232 32.500 -0.356 0.000 0.737 432 K HN 0.083 nan 8.250 nan 0.000 0.458 433 L N 0.999 122.032 121.223 -0.317 0.000 2.095 433 L HA -0.089 4.251 4.340 0.000 0.000 0.204 433 L C 2.538 179.330 176.870 -0.129 0.000 1.080 433 L CA 1.757 56.486 54.840 -0.185 0.000 0.759 433 L CB -0.620 41.409 42.059 -0.050 0.000 0.914 433 L HN 0.004 nan 8.230 nan 0.000 0.439 434 R N 0.209 120.637 120.500 -0.119 0.000 2.148 434 R HA -0.023 4.317 4.340 0.000 0.000 0.227 434 R C 1.905 178.158 176.300 -0.079 0.000 1.103 434 R CA 1.863 57.924 56.100 -0.066 0.000 0.983 434 R CB -2.384 27.883 30.300 -0.055 0.000 0.874 434 R HN 0.658 nan 8.270 nan 0.000 0.451 435 D N 0.278 120.566 120.400 -0.186 0.000 2.097 435 D HA 0.002 4.643 4.640 0.000 0.000 0.195 435 D C 0.675 176.954 176.300 -0.034 0.000 0.989 435 D CA 0.872 54.766 54.000 -0.177 0.000 0.827 435 D CB -0.340 40.255 40.800 -0.341 0.000 0.966 435 D HN 0.463 nan 8.370 nan 0.000 0.456 436 F N -0.041 119.909 119.950 0.000 0.000 2.613 436 F HA 0.499 5.027 4.527 0.001 0.000 0.341 436 F C 1.468 177.268 175.800 0.000 0.000 1.288 436 F CA 0.305 58.305 58.000 0.000 0.000 1.103 436 F CB 0.114 39.114 39.000 0.000 0.000 1.423 436 F HN 0.443 nan 8.300 nan 0.000 0.651 437 L N -0.860 120.465 121.223 0.171 0.000 2.579 437 L HA 0.229 4.569 4.340 0.000 0.000 0.301 437 L C 0.818 177.726 176.870 0.064 0.000 1.133 437 L CA 0.281 55.178 54.840 0.094 0.000 1.545 437 L CB -1.513 40.587 42.059 0.067 0.000 2.643 437 L HN 0.335 nan 8.230 nan 0.000 0.517 438 E N 0.000 120.236 120.200 0.061 0.000 0.000 438 E HA 0.000 4.350 4.350 0.000 0.000 0.000 438 E CA 0.000 56.425 56.400 0.041 0.000 0.000 438 E CB 0.000 29.721 29.700 0.034 0.000 0.000 438 E HN 0.000 nan 8.360 nan 0.000 0.000