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 1k3b_1_C DATA FIRST_RESID 371 DATA SEQUENCE DPFNPFELTN HAVLLVGYGT DSASGMDYWI VKNSWGTGWG ENGYFRIRRG DATA SEQUENCE TDECAIESIA VAATPIPKL 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 D HA 0.000 nan 4.640 nan 0.000 0.000 371 D C 0.000 176.334 176.300 0.057 0.000 0.000 371 D CA 0.000 54.045 54.000 0.075 0.000 0.000 371 D CB 0.000 40.836 40.800 0.061 0.000 0.000 372 P HA 0.375 nan 4.420 nan 0.000 0.282 372 P C -0.239 177.142 177.300 0.136 0.000 1.259 372 P CA -0.603 62.554 63.100 0.095 0.000 0.826 372 P CB 0.631 32.373 31.700 0.071 0.000 1.064 373 F N 2.137 122.098 119.950 0.019 0.000 2.580 373 F HA -0.030 4.493 4.527 -0.006 0.000 0.398 373 F C 0.398 176.216 175.800 0.030 0.000 1.023 373 F CA 0.662 58.677 58.000 0.024 0.000 1.188 373 F CB 0.105 39.117 39.000 0.020 0.000 1.005 373 F HN 0.235 nan 8.300 nan 0.000 0.546 374 N N 7.313 125.752 118.700 -0.435 0.000 2.751 374 N HA 0.150 4.887 4.740 -0.006 0.000 0.238 374 N C -2.751 172.525 175.510 -0.389 0.000 1.351 374 N CA -0.761 52.082 53.050 -0.344 0.000 0.751 374 N CB 1.216 39.631 38.487 -0.121 0.000 1.342 374 N HN 0.359 nan 8.380 nan 0.000 0.540 375 P HA 0.346 nan 4.420 nan 0.000 0.281 375 P C -1.048 176.216 177.300 -0.061 0.000 1.286 375 P CA -0.101 62.780 63.100 -0.365 0.000 0.772 375 P CB 0.223 31.650 31.700 -0.454 0.000 0.862 376 F N 1.499 121.363 119.950 -0.144 0.000 2.688 376 F HA 0.288 4.812 4.527 -0.005 0.000 0.332 376 F C -1.674 174.093 175.800 -0.054 0.000 1.131 376 F CA -0.402 57.547 58.000 -0.085 0.000 1.113 376 F CB 1.833 40.787 39.000 -0.077 0.000 1.359 376 F HN 0.269 nan 8.300 nan 0.000 0.551 377 E N 6.126 125.803 120.200 -0.872 0.000 2.260 377 E HA 0.317 4.663 4.350 -0.006 0.000 0.266 377 E C -1.511 174.586 176.600 -0.838 0.000 0.887 377 E CA -1.244 54.820 56.400 -0.560 0.000 0.777 377 E CB 2.835 32.374 29.700 -0.268 0.000 1.205 377 E HN 0.619 nan 8.360 nan 0.000 0.414 378 L N 3.455 124.362 121.223 -0.527 0.000 2.559 378 L HA 0.101 4.438 4.340 -0.006 0.000 0.274 378 L C -0.183 176.581 176.870 -0.176 0.000 1.205 378 L CA 1.094 55.772 54.840 -0.271 0.000 0.907 378 L CB 0.228 42.316 42.059 0.048 0.000 1.153 378 L HN 0.678 nan 8.230 nan 0.000 0.490 379 T N 0.951 115.425 114.554 -0.133 0.000 2.865 379 T HA 0.639 4.985 4.350 -0.006 0.000 0.294 379 T C -0.005 174.699 174.700 0.006 0.000 1.119 379 T CA -0.204 61.860 62.100 -0.061 0.000 1.007 379 T CB 1.712 70.526 68.868 -0.090 0.000 1.225 379 T HN 0.674 nan 8.240 nan 0.000 0.515 380 N N -1.421 117.306 118.700 0.044 0.000 1.997 380 N HA 0.089 4.826 4.740 -0.006 0.000 0.225 380 N C -0.594 175.009 175.510 0.154 0.000 1.383 380 N CA -0.411 52.686 53.050 0.079 0.000 0.770 380 N CB -0.017 38.511 38.487 0.069 0.000 1.178 380 N HN 0.924 nan 8.380 nan 0.000 0.515 381 H N -0.151 118.912 119.070 -0.012 0.000 3.083 381 H HA 0.622 5.175 4.556 -0.006 0.000 0.339 381 H C -1.610 173.682 175.328 -0.060 0.000 1.020 381 H CA -0.636 55.395 56.048 -0.028 0.000 1.360 381 H CB 2.025 31.758 29.762 -0.048 0.000 1.811 381 H HN 0.245 nan 8.280 nan 0.000 0.493 382 A N 4.618 127.239 122.820 -0.333 0.000 2.301 382 A HA 0.637 4.954 4.320 -0.006 0.000 0.312 382 A C -0.270 177.005 177.584 -0.514 0.000 1.182 382 A CA -0.202 51.641 52.037 -0.323 0.000 0.826 382 A CB 0.594 19.491 19.000 -0.173 0.000 1.134 382 A HN 0.486 nan 8.150 nan 0.000 0.501 383 V N 0.224 119.920 119.914 -0.364 0.000 3.103 383 V HA 0.682 4.798 4.120 -0.006 0.000 0.311 383 V C -0.711 175.253 176.094 -0.217 0.000 1.322 383 V CA -1.029 61.079 62.300 -0.321 0.000 1.063 383 V CB 1.679 33.344 31.823 -0.264 0.000 1.090 383 V HN 0.798 nan 8.190 nan 0.000 0.462 384 L N 2.062 123.166 121.223 -0.198 0.000 2.298 384 L HA 0.555 4.892 4.340 -0.006 0.000 0.284 384 L C -0.928 175.852 176.870 -0.151 0.000 1.013 384 L CA -0.712 54.034 54.840 -0.156 0.000 0.824 384 L CB 1.366 43.350 42.059 -0.125 0.000 1.221 384 L HN 0.812 nan 8.230 nan 0.000 0.418 385 L N 6.168 127.296 121.223 -0.158 0.000 2.319 385 L HA 0.192 4.528 4.340 -0.006 0.000 0.280 385 L C 0.616 177.460 176.870 -0.043 0.000 1.099 385 L CA 0.381 55.130 54.840 -0.153 0.000 0.828 385 L CB 1.412 43.306 42.059 -0.275 0.000 1.150 385 L HN 0.519 nan 8.230 nan 0.000 0.442 386 V N 1.891 121.825 119.914 0.033 0.000 3.502 386 V HA 0.818 4.935 4.120 -0.006 0.000 0.288 386 V C 0.505 176.643 176.094 0.073 0.000 1.461 386 V CA 0.524 62.864 62.300 0.068 0.000 1.029 386 V CB -0.242 31.658 31.823 0.129 0.000 0.843 386 V HN 0.931 nan 8.190 nan 0.000 0.438 387 G N 0.038 108.919 108.800 0.135 0.000 2.430 387 G HA2 0.590 4.547 3.960 -0.006 0.000 0.300 387 G HA3 0.590 4.547 3.960 -0.006 0.000 0.300 387 G C -1.798 173.275 174.900 0.287 0.000 1.330 387 G CA -0.100 45.063 45.100 0.105 0.000 0.813 387 G HN 1.008 nan 8.290 nan 0.000 0.487 388 Y N -2.170 118.195 120.300 0.108 0.000 2.609 388 Y HA 0.892 5.441 4.550 -0.002 0.000 0.336 388 Y C 0.115 175.827 175.900 -0.314 0.000 1.129 388 Y CA -0.810 57.249 58.100 -0.068 0.000 1.040 388 Y CB 1.342 39.705 38.460 -0.160 0.000 1.310 388 Y HN 1.588 nan 8.280 nan 0.000 0.460 389 G N -0.229 108.206 108.800 -0.608 0.000 2.634 389 G HA2 0.585 4.542 3.960 -0.006 0.000 0.309 389 G HA3 0.585 4.542 3.960 -0.006 0.000 0.309 389 G C -1.867 172.422 174.900 -1.019 0.000 1.299 389 G CA -0.950 43.673 45.100 -0.795 0.000 0.798 389 G HN 0.745 nan 8.290 nan 0.000 0.490 390 T N 0.403 114.625 114.554 -0.553 0.000 2.991 390 T HA 0.420 4.767 4.350 -0.006 0.000 0.303 390 T C -1.379 173.373 174.700 0.087 0.000 1.015 390 T CA -0.452 61.517 62.100 -0.217 0.000 1.007 390 T CB 1.876 70.672 68.868 -0.120 0.000 1.034 390 T HN 0.571 nan 8.240 nan 0.000 0.446 391 D N 2.099 122.641 120.400 0.238 0.000 2.363 391 D HA 0.174 4.811 4.640 -0.006 0.000 0.263 391 D C 1.621 177.976 176.300 0.092 0.000 1.258 391 D CA 0.295 54.420 54.000 0.208 0.000 0.907 391 D CB 0.770 41.668 40.800 0.164 0.000 1.107 391 D HN 0.446 nan 8.370 nan 0.000 0.495 392 S N 3.439 119.181 115.700 0.070 0.000 2.372 392 S HA -0.323 4.143 4.470 -0.006 0.000 0.227 392 S C 1.995 176.611 174.600 0.026 0.000 1.044 392 S CA 1.152 59.373 58.200 0.035 0.000 1.050 392 S CB -0.519 62.698 63.200 0.027 0.000 0.901 392 S HN 0.517 nan 8.310 nan 0.000 0.447 393 A N 1.080 123.916 122.820 0.027 0.000 1.841 393 A HA 0.072 4.388 4.320 -0.006 0.000 0.214 393 A C 2.488 180.084 177.584 0.019 0.000 1.195 393 A CA 1.847 53.895 52.037 0.019 0.000 0.611 393 A CB -1.412 17.597 19.000 0.015 0.000 0.835 393 A HN 0.607 nan 8.150 nan 0.000 0.443 394 S N -1.785 113.931 115.700 0.027 0.000 2.489 394 S HA 0.239 4.706 4.470 -0.006 0.000 0.228 394 S C 1.471 176.086 174.600 0.025 0.000 0.995 394 S CA 1.405 59.621 58.200 0.026 0.000 0.934 394 S CB -0.476 62.743 63.200 0.032 0.000 0.771 394 S HN 1.811 nan 8.310 nan 0.000 0.522 395 G N 0.929 109.746 108.800 0.028 0.000 2.175 395 G HA2 -0.312 3.645 3.960 -0.006 0.000 0.265 395 G HA3 -0.312 3.645 3.960 -0.006 0.000 0.265 395 G C 0.098 175.005 174.900 0.012 0.000 0.979 395 G CA 0.680 45.788 45.100 0.014 0.000 0.663 395 G HN 0.565 nan 8.290 nan 0.000 0.533 396 M N 1.661 121.285 119.600 0.039 0.000 2.162 396 M HA 0.293 4.770 4.480 -0.006 0.000 0.356 396 M C -0.431 175.902 176.300 0.056 0.000 1.303 396 M CA -0.480 54.846 55.300 0.043 0.000 1.116 396 M CB 0.317 32.957 32.600 0.066 0.000 1.632 396 M HN 0.083 nan 8.290 nan 0.000 0.469 397 D N 4.658 125.034 120.400 -0.039 0.000 2.341 397 D HA 0.293 4.929 4.640 -0.006 0.000 0.245 397 D C -1.116 175.134 176.300 -0.084 0.000 1.106 397 D CA 0.623 54.523 54.000 -0.166 0.000 0.905 397 D CB 0.689 41.326 40.800 -0.272 0.000 1.202 397 D HN 0.522 nan 8.370 nan 0.000 0.426 398 Y N -2.163 118.035 120.300 -0.170 0.000 2.625 398 Y HA 0.637 5.182 4.550 -0.008 0.000 0.338 398 Y C -1.502 174.318 175.900 -0.134 0.000 1.123 398 Y CA -1.603 56.422 58.100 -0.124 0.000 1.046 398 Y CB 0.664 39.126 38.460 0.002 0.000 1.299 398 Y HN 0.309 nan 8.280 nan 0.000 0.464 399 W N 1.925 123.410 121.300 0.309 0.000 2.570 399 W HA 0.755 5.411 4.660 -0.006 0.000 0.337 399 W C -0.938 175.702 176.519 0.202 0.000 1.067 399 W CA -0.892 56.572 57.345 0.198 0.000 1.229 399 W CB 1.825 31.338 29.460 0.087 0.000 1.355 399 W HN 0.355 nan 8.180 nan 0.000 0.555 400 I N 3.609 124.423 120.570 0.408 0.000 2.330 400 I HA 0.295 4.461 4.170 -0.006 0.000 0.289 400 I C -0.545 175.601 176.117 0.048 0.000 1.001 400 I CA -0.846 60.569 61.300 0.192 0.000 1.193 400 I CB 0.491 38.592 38.000 0.168 0.000 1.345 400 I HN -0.025 nan 8.210 nan 0.000 0.461 401 V N 6.187 125.967 119.914 -0.223 0.000 2.628 401 V HA 0.368 4.485 4.120 -0.006 0.000 0.306 401 V C 0.019 175.928 176.094 -0.308 0.000 1.045 401 V CA -0.974 61.059 62.300 -0.445 0.000 0.905 401 V CB 2.084 33.226 31.823 -1.135 0.000 0.997 401 V HN 0.609 nan 8.190 nan 0.000 0.436 402 K N 3.480 123.711 120.400 -0.282 0.000 2.253 402 K HA 0.314 4.630 4.320 -0.006 0.000 0.277 402 K C -0.455 175.943 176.600 -0.338 0.000 1.053 402 K CA -0.375 55.541 56.287 -0.620 0.000 0.892 402 K CB 0.763 32.914 32.500 -0.581 0.000 1.102 402 K HN 0.745 nan 8.250 nan 0.000 0.469 403 N N 0.790 119.352 118.700 -0.229 0.000 2.447 403 N HA 0.155 4.891 4.740 -0.006 0.000 0.271 403 N C -0.422 174.922 175.510 -0.278 0.000 1.226 403 N CA -0.312 52.585 53.050 -0.254 0.000 0.980 403 N CB 1.304 39.562 38.487 -0.382 0.000 1.206 403 N HN 0.551 nan 8.380 nan 0.000 0.558 404 S N -0.267 115.236 115.700 -0.327 0.000 2.661 404 S HA 0.270 4.737 4.470 -0.006 0.000 0.245 404 S C -0.389 174.283 174.600 0.119 0.000 1.117 404 S CA -0.677 57.465 58.200 -0.097 0.000 1.091 404 S CB -0.467 62.701 63.200 -0.053 0.000 0.887 404 S HN 0.525 nan 8.310 nan 0.000 0.491 405 W N 2.260 123.486 121.300 -0.123 0.000 2.862 405 W HA 0.610 5.267 4.660 -0.005 0.000 0.426 405 W C 1.078 177.588 176.519 -0.016 0.000 0.950 405 W CA -0.603 56.649 57.345 -0.154 0.000 2.150 405 W CB -0.572 28.629 29.460 -0.432 0.000 1.161 405 W HN 0.695 nan 8.180 nan 0.000 0.696 406 G N 0.592 109.518 108.800 0.209 0.000 2.781 406 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.683 406 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.683 406 G C 0.787 175.822 174.900 0.226 0.000 1.390 406 G CA -0.070 45.138 45.100 0.179 0.000 0.850 406 G HN 0.189 nan 8.290 nan 0.000 0.557 407 T N -2.160 112.503 114.554 0.181 0.000 3.118 407 T HA 0.283 4.629 4.350 -0.006 0.000 0.260 407 T C 2.251 177.072 174.700 0.202 0.000 1.139 407 T CA 1.523 63.738 62.100 0.193 0.000 1.085 407 T CB 0.193 69.148 68.868 0.146 0.000 0.934 407 T HN 1.856 nan 8.240 nan 0.000 0.518 408 G N -0.108 108.815 108.800 0.206 0.000 2.848 408 G HA2 0.178 4.135 3.960 -0.006 0.000 0.208 408 G HA3 0.178 4.135 3.960 -0.006 0.000 0.208 408 G C -0.033 175.014 174.900 0.245 0.000 1.152 408 G CA -0.618 44.590 45.100 0.181 0.000 0.789 408 G HN 0.651 nan 8.290 nan 0.000 0.531 409 W N 0.562 121.938 121.300 0.126 0.000 2.570 409 W HA 0.511 5.168 4.660 -0.005 0.000 0.337 409 W C 0.997 177.608 176.519 0.154 0.000 1.067 409 W CA 0.368 57.805 57.345 0.155 0.000 1.229 409 W CB 1.284 30.893 29.460 0.248 0.000 1.355 409 W HN 0.477 nan 8.180 nan 0.000 0.555 410 G N 3.241 111.520 108.800 -0.868 0.000 2.614 410 G HA2 -0.344 3.613 3.960 -0.006 0.000 0.303 410 G HA3 -0.344 3.613 3.960 -0.006 0.000 0.303 410 G C -0.258 174.503 174.900 -0.232 0.000 1.270 410 G CA 0.464 45.066 45.100 -0.830 0.000 0.988 410 G HN 0.705 nan 8.290 nan 0.000 0.551 411 E N 2.239 122.395 120.200 -0.074 0.000 1.964 411 E HA 0.306 4.653 4.350 -0.006 0.000 0.264 411 E C 0.223 176.919 176.600 0.159 0.000 1.120 411 E CA -0.080 56.340 56.400 0.032 0.000 1.061 411 E CB -0.247 29.470 29.700 0.029 0.000 1.190 411 E HN 0.460 nan 8.360 nan 0.000 0.459 412 N N 1.650 120.437 118.700 0.145 0.000 2.735 412 N HA -0.222 4.515 4.740 -0.006 0.000 0.248 412 N C 0.752 176.461 175.510 0.332 0.000 1.083 412 N CA 1.214 54.388 53.050 0.207 0.000 0.703 412 N CB -1.299 37.288 38.487 0.166 0.000 1.005 412 N HN 0.867 nan 8.380 nan 0.000 0.550 413 G N -2.599 106.411 108.800 0.349 0.000 2.213 413 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.236 413 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.236 413 G C -0.106 174.971 174.900 0.295 0.000 0.991 413 G CA 0.464 45.769 45.100 0.342 0.000 0.629 413 G HN 0.426 nan 8.290 nan 0.000 0.517 414 Y N -0.034 120.445 120.300 0.299 0.000 2.568 414 Y HA 0.768 5.317 4.550 -0.002 0.000 0.327 414 Y C 0.347 176.468 175.900 0.370 0.000 1.163 414 Y CA -0.895 57.363 58.100 0.263 0.000 1.219 414 Y CB 1.265 39.774 38.460 0.081 0.000 1.308 414 Y HN 0.469 nan 8.280 nan 0.000 0.503 415 F N -1.829 118.323 119.950 0.337 0.000 2.654 415 F HA 0.789 5.313 4.527 -0.004 0.000 0.308 415 F C -1.462 174.445 175.800 0.178 0.000 1.108 415 F CA -1.637 56.481 58.000 0.197 0.000 0.957 415 F CB 1.440 40.610 39.000 0.283 0.000 1.309 415 F HN 0.277 nan 8.300 nan 0.000 0.446 416 R N 2.595 123.229 120.500 0.222 0.000 2.604 416 R HA 0.825 5.161 4.340 -0.006 0.000 0.287 416 R C -1.419 175.062 176.300 0.302 0.000 0.970 416 R CA -1.062 55.110 56.100 0.120 0.000 0.946 416 R CB 2.405 32.604 30.300 -0.168 0.000 1.127 416 R HN 0.916 nan 8.270 nan 0.000 0.473 417 I N 0.779 121.556 120.570 0.345 0.000 2.722 417 I HA 0.311 4.478 4.170 -0.006 0.000 0.295 417 I C -0.576 175.738 176.117 0.328 0.000 1.161 417 I CA -1.074 60.456 61.300 0.383 0.000 1.032 417 I CB 1.758 40.074 38.000 0.526 0.000 1.244 417 I HN 0.482 nan 8.210 nan 0.000 0.421 418 R N 5.791 126.432 120.500 0.235 0.000 2.494 418 R HA 0.005 4.342 4.340 -0.006 0.000 0.291 418 R C -0.587 175.785 176.300 0.119 0.000 0.953 418 R CA 0.463 56.653 56.100 0.150 0.000 1.098 418 R CB 0.088 30.458 30.300 0.117 0.000 0.911 418 R HN 0.684 nan 8.270 nan 0.000 0.407 419 R N 1.684 122.127 120.500 -0.095 0.000 2.604 419 R HA 0.399 4.736 4.340 -0.006 0.000 0.287 419 R C 0.491 176.661 176.300 -0.216 0.000 0.970 419 R CA 0.513 56.378 56.100 -0.392 0.000 0.946 419 R CB 1.126 30.751 30.300 -1.125 0.000 1.127 419 R HN 0.728 nan 8.270 nan 0.000 0.473 420 G N 1.490 110.229 108.800 -0.102 0.000 2.194 420 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.236 420 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.236 420 G C 0.367 175.276 174.900 0.014 0.000 0.987 420 G CA 0.491 45.558 45.100 -0.055 0.000 0.635 420 G HN 0.760 nan 8.290 nan 0.000 0.520 421 T N -2.095 112.491 114.554 0.053 0.000 3.288 421 T HA 0.447 4.794 4.350 -0.006 0.000 0.293 421 T C 0.316 175.065 174.700 0.082 0.000 1.008 421 T CA 0.931 63.065 62.100 0.057 0.000 0.929 421 T CB 0.621 69.518 68.868 0.048 0.000 1.152 421 T HN 0.782 nan 8.240 nan 0.000 0.517 422 D N 1.723 122.193 120.400 0.117 0.000 2.701 422 D HA -0.180 4.457 4.640 -0.006 0.000 0.235 422 D C -0.043 176.322 176.300 0.108 0.000 1.155 422 D CA 0.606 54.676 54.000 0.116 0.000 0.649 422 D CB -1.216 39.628 40.800 0.074 0.000 1.050 422 D HN 0.701 nan 8.370 nan 0.000 0.425 423 E N 0.080 120.366 120.200 0.144 0.000 2.606 423 E HA 0.115 4.462 4.350 -0.006 0.000 0.248 423 E C 0.633 177.305 176.600 0.119 0.000 1.005 423 E CA 0.664 57.144 56.400 0.134 0.000 0.946 423 E CB -0.400 29.406 29.700 0.176 0.000 0.928 423 E HN 0.396 nan 8.360 nan 0.000 0.494 424 C N 3.710 123.060 119.300 0.083 0.000 4.274 424 C HA -0.166 4.291 4.460 -0.006 0.000 0.297 424 C C 1.198 176.211 174.990 0.037 0.000 1.446 424 C CA 0.846 59.900 59.018 0.061 0.000 2.016 424 C CB -2.880 24.905 27.740 0.075 0.000 1.273 424 C HN 1.258 nan 8.230 nan 0.000 0.782 425 A N -1.766 121.070 122.820 0.026 0.000 2.887 425 A HA -0.302 4.014 4.320 -0.006 0.000 0.257 425 A C 1.027 178.605 177.584 -0.009 0.000 1.372 425 A CA 1.297 53.327 52.037 -0.011 0.000 0.879 425 A CB -1.911 17.049 19.000 -0.068 0.000 1.082 425 A HN 1.429 nan 8.150 nan 0.000 0.703 426 I N -0.826 119.765 120.570 0.035 0.000 3.001 426 I HA -0.076 4.091 4.170 -0.006 0.000 0.268 426 I C 1.325 177.408 176.117 -0.056 0.000 1.267 426 I CA 1.673 62.973 61.300 0.001 0.000 1.472 426 I CB -0.037 38.000 38.000 0.062 0.000 1.089 426 I HN 0.516 nan 8.210 nan 0.000 0.468 427 E N -0.852 119.356 120.200 0.014 0.000 2.609 427 E HA 0.065 4.411 4.350 -0.006 0.000 0.208 427 E C 1.150 177.748 176.600 -0.003 0.000 1.013 427 E CA 0.132 56.541 56.400 0.015 0.000 1.093 427 E CB 0.406 30.187 29.700 0.136 0.000 1.129 427 E HN 0.402 nan 8.360 nan 0.000 0.450 428 S N -0.341 115.336 115.700 -0.038 0.000 2.520 428 S HA 0.215 4.681 4.470 -0.006 0.000 0.219 428 S C 0.890 175.454 174.600 -0.059 0.000 1.028 428 S CA -0.369 57.803 58.200 -0.047 0.000 0.921 428 S CB 0.526 63.679 63.200 -0.079 0.000 0.844 428 S HN 0.258 nan 8.310 nan 0.000 0.495 429 I N 1.561 122.086 120.570 -0.075 0.000 2.772 429 I HA 0.466 4.632 4.170 -0.006 0.000 0.326 429 I C -0.295 175.772 176.117 -0.083 0.000 1.461 429 I CA -0.580 60.677 61.300 -0.071 0.000 0.815 429 I CB 0.523 38.474 38.000 -0.082 0.000 1.942 429 I HN 0.317 nan 8.210 nan 0.000 0.579 430 A N 1.848 124.612 122.820 -0.092 0.000 2.440 430 A HA 0.628 4.944 4.320 -0.006 0.000 0.251 430 A C -0.474 177.064 177.584 -0.078 0.000 1.089 430 A CA 0.078 52.047 52.037 -0.114 0.000 0.779 430 A CB 0.689 19.602 19.000 -0.145 0.000 1.022 430 A HN 0.258 nan 8.150 nan 0.000 0.492 431 V N 1.402 121.270 119.914 -0.077 0.000 2.604 431 V HA 0.720 4.837 4.120 -0.006 0.000 0.305 431 V C 0.336 176.399 176.094 -0.051 0.000 1.043 431 V CA -0.088 62.180 62.300 -0.054 0.000 0.888 431 V CB 1.675 33.468 31.823 -0.049 0.000 0.995 431 V HN 1.278 nan 8.190 nan 0.000 0.429 432 A N 3.339 126.138 122.820 -0.036 0.000 2.374 432 A HA 1.033 5.350 4.320 -0.006 0.000 0.317 432 A C -0.438 177.133 177.584 -0.022 0.000 1.094 432 A CA -0.217 51.802 52.037 -0.030 0.000 0.765 432 A CB 1.840 20.826 19.000 -0.023 0.000 1.268 432 A HN 1.585 nan 8.150 nan 0.000 0.438 433 A N 0.724 123.532 122.820 -0.020 0.000 2.549 433 A HA 0.795 5.111 4.320 -0.006 0.000 0.297 433 A C -0.545 177.032 177.584 -0.012 0.000 1.061 433 A CA -0.437 51.591 52.037 -0.015 0.000 0.690 433 A CB 1.329 20.320 19.000 -0.016 0.000 1.287 433 A HN 0.835 nan 8.150 nan 0.000 0.402 434 T N 4.307 118.856 114.554 -0.008 0.000 2.788 434 T HA 0.633 4.979 4.350 -0.006 0.000 0.296 434 T C -2.137 172.560 174.700 -0.005 0.000 1.009 434 T CA -0.601 61.495 62.100 -0.006 0.000 0.949 434 T CB 0.843 69.709 68.868 -0.004 0.000 0.946 434 T HN 0.667 nan 8.240 nan 0.000 0.453 435 P HA 0.492 nan 4.420 nan 0.000 0.277 435 P C -0.885 176.413 177.300 -0.002 0.000 1.240 435 P CA -0.621 62.476 63.100 -0.004 0.000 0.798 435 P CB 1.183 32.880 31.700 -0.005 0.000 0.979 436 I N 2.951 123.520 120.570 -0.002 0.000 2.330 436 I HA 0.215 4.381 4.170 -0.006 0.000 0.286 436 I C -1.683 174.434 176.117 -0.001 0.000 1.025 436 I CA -1.890 59.409 61.300 -0.001 0.000 1.197 436 I CB 0.806 38.806 38.000 -0.001 0.000 1.358 436 I HN 0.270 nan 8.210 nan 0.000 0.467 437 P HA 0.205 nan 4.420 nan 0.000 0.272 437 P C -0.397 176.903 177.300 0.001 0.000 1.254 437 P CA -0.492 62.608 63.100 0.000 0.000 0.795 437 P CB 0.582 32.282 31.700 0.001 0.000 1.022 438 K N -0.077 120.324 120.400 0.001 0.000 2.138 438 K HA 0.284 4.600 4.320 -0.006 0.000 0.251 438 K C 0.464 177.065 176.600 0.001 0.000 1.015 438 K CA -0.628 55.660 56.287 0.001 0.000 0.917 438 K CB 0.185 32.686 32.500 0.002 0.000 1.021 438 K HN 0.300 nan 8.250 nan 0.000 0.485 439 L N 0.000 121.224 121.223 0.001 0.000 2.949 439 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 439 L CA 0.000 54.841 54.840 0.001 0.000 0.813 439 L CB 0.000 42.060 42.059 0.001 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502