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 2bos_1_D DATA FIRST_RESID 402 DATA SEQUENCE ADcAKGKIEF SKYNEDNTFT VKVSGREYWT NRWNLQPLLQ SAQLTGMTVT DATA SEQUENCE IISNTcSSGS GFAEVQFN 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 402 A HA 0.000 nan 4.320 nan 0.000 0.244 402 A C 0.000 177.530 177.584 -0.091 0.000 1.274 402 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 402 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 403 D N 1.458 121.804 120.400 -0.091 0.000 2.393 403 D HA 0.365 5.005 4.640 0.000 0.000 0.232 403 D C 1.008 177.228 176.300 -0.133 0.000 1.192 403 D CA -0.152 53.774 54.000 -0.124 0.000 0.882 403 D CB 0.586 41.326 40.800 -0.100 0.000 1.038 403 D HN 0.491 nan 8.370 nan 0.000 0.499 404 c N 2.054 120.533 118.600 -0.203 0.000 2.457 404 c HA 0.351 4.921 4.570 0.000 0.000 0.278 404 c C 1.193 175.190 174.090 -0.154 0.000 1.309 404 c CA 0.178 56.391 56.329 -0.194 0.000 1.735 404 c CB -0.639 41.653 42.510 -0.364 0.000 1.992 404 c HN 0.705 nan 8.230 nan 0.000 0.493 405 A N -0.329 122.353 122.820 -0.230 0.000 2.594 405 A HA 0.678 4.998 4.320 0.000 0.000 0.296 405 A C -1.087 176.397 177.584 -0.166 0.000 1.061 405 A CA -0.483 51.472 52.037 -0.138 0.000 0.689 405 A CB 0.990 19.951 19.000 -0.065 0.000 1.280 405 A HN 0.280 nan 8.150 nan 0.000 0.406 406 K N 1.229 121.565 120.400 -0.108 0.000 2.541 406 K HA 0.671 4.991 4.320 0.000 0.000 0.250 406 K C -0.195 176.362 176.600 -0.073 0.000 0.950 406 K CA 0.281 56.505 56.287 -0.105 0.000 0.805 406 K CB 1.831 34.279 32.500 -0.087 0.000 1.166 406 K HN 2.044 nan 8.250 nan 0.000 0.430 407 G N 2.248 111.005 108.800 -0.071 0.000 2.317 407 G HA2 0.140 4.100 3.960 0.000 0.000 0.293 407 G HA3 0.140 4.100 3.960 0.000 0.000 0.293 407 G C -1.697 173.181 174.900 -0.037 0.000 1.287 407 G CA -0.908 44.165 45.100 -0.045 0.000 0.850 407 G HN 0.333 nan 8.290 nan 0.000 0.515 408 K N -0.089 120.299 120.400 -0.020 0.000 2.126 408 K HA 0.465 4.785 4.320 0.000 0.000 0.257 408 K C 0.249 176.840 176.600 -0.015 0.000 1.007 408 K CA -0.521 55.764 56.287 -0.004 0.000 0.928 408 K CB 1.267 33.772 32.500 0.009 0.000 1.013 408 K HN 0.425 nan 8.250 nan 0.000 0.473 409 I N 2.238 122.812 120.570 0.006 0.000 2.363 409 I HA -0.047 4.123 4.170 0.000 0.000 0.292 409 I C 1.861 177.973 176.117 -0.007 0.000 1.075 409 I CA 0.199 61.495 61.300 -0.007 0.000 1.333 409 I CB 0.559 38.590 38.000 0.052 0.000 1.415 409 I HN 0.697 nan 8.210 nan 0.000 0.502 410 E N 7.305 127.463 120.200 -0.070 0.000 2.046 410 E HA -0.121 4.229 4.350 0.000 0.000 0.190 410 E C -0.188 176.464 176.600 0.085 0.000 0.982 410 E CA 1.085 57.472 56.400 -0.022 0.000 0.800 410 E CB 0.380 30.040 29.700 -0.066 0.000 0.756 410 E HN 0.528 nan 8.360 nan 0.000 0.449 411 F N -0.874 119.087 119.950 0.019 0.000 2.686 411 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 411 F C -1.034 174.761 175.800 -0.009 0.000 1.128 411 F CA -1.124 56.882 58.000 0.010 0.000 0.946 411 F CB 1.123 40.120 39.000 -0.005 0.000 1.336 411 F HN -0.130 nan 8.300 nan 0.000 0.457 412 S N 0.917 116.813 115.700 0.327 0.000 2.599 412 S HA 0.810 5.280 4.470 0.000 0.000 0.294 412 S C -1.430 173.177 174.600 0.012 0.000 1.094 412 S CA -0.882 57.351 58.200 0.055 0.000 0.931 412 S CB 2.293 65.515 63.200 0.037 0.000 1.093 412 S HN 1.063 nan 8.310 nan 0.000 0.488 413 K N 0.825 121.014 120.400 -0.351 0.000 2.550 413 K HA 0.334 4.654 4.320 0.000 0.000 0.252 413 K C -2.267 174.162 176.600 -0.286 0.000 0.943 413 K CA -0.634 55.546 56.287 -0.180 0.000 0.806 413 K CB 1.691 34.192 32.500 0.002 0.000 1.289 413 K HN 0.767 nan 8.250 nan 0.000 0.435 414 Y N 4.140 124.388 120.300 -0.086 0.000 2.336 414 Y HA 0.325 4.875 4.550 0.000 0.000 0.335 414 Y C -0.435 175.496 175.900 0.051 0.000 1.046 414 Y CA -0.106 58.067 58.100 0.122 0.000 1.198 414 Y CB 0.734 39.319 38.460 0.209 0.000 1.182 414 Y HN 0.567 nan 8.280 nan 0.000 0.502 415 N N 4.323 122.921 118.700 -0.170 0.000 2.489 415 N HA 0.069 4.809 4.740 0.000 0.000 0.284 415 N C 0.659 176.134 175.510 -0.058 0.000 1.158 415 N CA -0.396 52.604 53.050 -0.083 0.000 0.965 415 N CB 1.227 39.647 38.487 -0.111 0.000 1.195 415 N HN 0.821 nan 8.380 nan 0.000 0.506 416 E N -0.004 120.200 120.200 0.008 0.000 2.204 416 E HA -0.187 4.164 4.350 0.000 0.000 0.195 416 E C -0.064 176.551 176.600 0.026 0.000 0.990 416 E CA 1.057 57.485 56.400 0.047 0.000 0.821 416 E CB 0.138 29.854 29.700 0.026 0.000 0.750 416 E HN 0.537 nan 8.360 nan 0.000 0.477 417 D N -0.705 119.677 120.400 -0.030 0.000 2.319 417 D HA -0.061 4.579 4.640 0.000 0.000 0.230 417 D C -0.040 176.275 176.300 0.024 0.000 1.094 417 D CA 0.025 54.021 54.000 -0.007 0.000 0.856 417 D CB -0.146 40.622 40.800 -0.054 0.000 0.915 417 D HN 0.055 nan 8.370 nan 0.000 0.517 418 N N -0.545 118.106 118.700 -0.082 0.000 2.909 418 N HA -0.161 4.579 4.740 0.000 0.000 0.242 418 N C 0.005 175.412 175.510 -0.171 0.000 0.975 418 N CA 1.384 54.307 53.050 -0.211 0.000 0.921 418 N CB -2.161 36.424 38.487 0.162 0.000 1.112 418 N HN 0.636 nan 8.380 nan 0.000 0.581 419 T N -2.336 112.164 114.554 -0.090 0.000 2.810 419 T HA 0.627 4.978 4.350 0.000 0.000 0.277 419 T C -0.152 174.593 174.700 0.074 0.000 0.973 419 T CA -0.528 61.633 62.100 0.103 0.000 0.949 419 T CB 1.574 70.537 68.868 0.158 0.000 1.075 419 T HN 0.123 nan 8.240 nan 0.000 0.537 420 F N 0.128 120.121 119.950 0.072 0.000 2.557 420 F HA 0.510 5.037 4.527 -0.000 0.000 0.316 420 F C -0.523 175.435 175.800 0.262 0.000 1.141 420 F CA -0.466 57.594 58.000 0.101 0.000 0.922 420 F CB 2.130 41.197 39.000 0.112 0.000 1.194 420 F HN 0.740 nan 8.300 nan 0.000 0.443 421 T N 5.581 120.088 114.554 -0.078 0.000 2.824 421 T HA 0.668 5.018 4.350 0.000 0.000 0.280 421 T C -0.869 173.809 174.700 -0.036 0.000 0.995 421 T CA -0.561 61.602 62.100 0.105 0.000 1.009 421 T CB 1.429 70.377 68.868 0.133 0.000 0.955 421 T HN 0.526 nan 8.240 nan 0.000 0.452 422 V N 0.677 120.653 119.914 0.104 0.000 2.823 422 V HA 0.738 4.858 4.120 0.000 0.000 0.312 422 V C -0.664 175.324 176.094 -0.177 0.000 1.072 422 V CA -1.248 61.035 62.300 -0.028 0.000 0.937 422 V CB 1.925 33.802 31.823 0.091 0.000 1.013 422 V HN 0.794 nan 8.190 nan 0.000 0.430 423 K N 2.660 122.782 120.400 -0.465 0.000 2.293 423 K HA 0.775 5.095 4.320 0.000 0.000 0.267 423 K C -1.609 174.827 176.600 -0.273 0.000 1.010 423 K CA -0.488 55.486 56.287 -0.522 0.000 0.875 423 K CB 1.713 33.552 32.500 -1.102 0.000 1.106 423 K HN 0.749 nan 8.250 nan 0.000 0.450 424 V N 3.024 122.866 119.914 -0.120 0.000 2.709 424 V HA 0.212 4.332 4.120 0.000 0.000 0.308 424 V C 0.009 176.087 176.094 -0.026 0.000 1.062 424 V CA -0.830 61.430 62.300 -0.067 0.000 0.901 424 V CB 1.709 33.492 31.823 -0.067 0.000 1.003 424 V HN 0.988 nan 8.190 nan 0.000 0.425 425 S N 3.296 118.973 115.700 -0.038 0.000 3.581 425 S HA -0.211 4.260 4.470 0.000 0.000 0.354 425 S C 1.420 176.006 174.600 -0.024 0.000 1.059 425 S CA 1.549 59.736 58.200 -0.022 0.000 1.060 425 S CB -1.315 61.879 63.200 -0.009 0.000 0.908 425 S HN 2.327 nan 8.310 nan 0.000 0.475 426 G N -0.261 108.510 108.800 -0.048 0.000 2.179 426 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 426 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 426 G C -0.054 174.796 174.900 -0.082 0.000 0.977 426 G CA 0.591 45.660 45.100 -0.052 0.000 0.641 426 G HN 0.731 nan 8.290 nan 0.000 0.533 427 R N 0.422 120.859 120.500 -0.105 0.000 2.664 427 R HA 0.586 4.926 4.340 0.000 0.000 0.286 427 R C -0.431 175.642 176.300 -0.378 0.000 0.967 427 R CA -0.715 55.246 56.100 -0.231 0.000 0.933 427 R CB 1.427 31.594 30.300 -0.221 0.000 1.146 427 R HN 0.367 nan 8.270 nan 0.000 0.468 428 E N 1.736 121.655 120.200 -0.469 0.000 2.204 428 E HA 0.330 4.680 4.350 0.000 0.000 0.276 428 E C -1.191 175.072 176.600 -0.563 0.000 0.974 428 E CA -0.478 55.708 56.400 -0.356 0.000 0.815 428 E CB 1.486 31.109 29.700 -0.129 0.000 1.119 428 E HN 0.361 nan 8.360 nan 0.000 0.393 429 Y N 1.072 121.417 120.300 0.074 0.000 2.562 429 Y HA 0.424 4.974 4.550 0.000 0.000 0.345 429 Y C -0.655 175.501 175.900 0.426 0.000 1.045 429 Y CA -1.063 57.140 58.100 0.172 0.000 1.028 429 Y CB 1.450 39.886 38.460 -0.041 0.000 1.297 429 Y HN 0.523 nan 8.280 nan 0.000 0.463 430 W N 0.270 121.886 121.300 0.526 0.000 2.962 430 W HA 0.801 5.461 4.660 -0.000 0.000 0.341 430 W C -1.736 174.800 176.519 0.027 0.000 1.155 430 W CA -1.119 56.412 57.345 0.311 0.000 1.165 430 W CB 1.632 31.177 29.460 0.142 0.000 1.435 430 W HN 0.577 nan 8.180 nan 0.000 0.546 431 T N 1.110 115.672 114.554 0.014 0.000 2.909 431 T HA 0.228 4.579 4.350 0.000 0.000 0.299 431 T C 0.148 174.927 174.700 0.132 0.000 1.073 431 T CA -0.472 61.384 62.100 -0.406 0.000 0.999 431 T CB 1.033 69.334 68.868 -0.945 0.000 1.098 431 T HN 0.505 nan 8.240 nan 0.000 0.477 432 N N 2.103 120.867 118.700 0.107 0.000 2.203 432 N HA 0.109 4.849 4.740 0.000 0.000 0.207 432 N C -0.088 175.506 175.510 0.139 0.000 1.130 432 N CA -0.380 52.812 53.050 0.237 0.000 0.861 432 N CB 0.245 38.885 38.487 0.256 0.000 1.005 432 N HN 0.249 nan 8.380 nan 0.000 0.507 433 R N 0.784 121.313 120.500 0.049 0.000 2.242 433 R HA 0.073 4.413 4.340 0.000 0.000 0.334 433 R C 0.119 176.543 176.300 0.207 0.000 1.071 433 R CA -0.462 55.666 56.100 0.047 0.000 0.922 433 R CB -0.100 30.186 30.300 -0.024 0.000 1.023 433 R HN 0.262 nan 8.270 nan 0.000 0.458 434 W N 2.113 123.403 121.300 -0.016 0.000 2.350 434 W HA -0.159 4.502 4.660 0.000 0.000 0.289 434 W C 1.309 177.804 176.519 -0.039 0.000 1.215 434 W CA 0.915 58.252 57.345 -0.014 0.000 1.236 434 W CB -0.694 28.774 29.460 0.014 0.000 1.130 434 W HN 0.604 nan 8.180 nan 0.000 0.541 435 N N 0.170 118.988 118.700 0.195 0.000 2.309 435 N HA -0.132 4.608 4.740 0.000 0.000 0.182 435 N C 1.640 177.181 175.510 0.052 0.000 1.018 435 N CA 1.109 54.218 53.050 0.098 0.000 0.876 435 N CB -1.076 37.456 38.487 0.075 0.000 0.972 435 N HN 0.121 nan 8.380 nan 0.000 0.434 436 L N 0.329 121.589 121.223 0.061 0.000 2.376 436 L HA -0.045 4.295 4.340 0.000 0.000 0.219 436 L C 2.092 178.937 176.870 -0.041 0.000 1.133 436 L CA 0.636 55.525 54.840 0.081 0.000 0.816 436 L CB -0.284 41.853 42.059 0.129 0.000 0.933 436 L HN 0.265 nan 8.230 nan 0.000 0.449 437 Q N 0.459 120.133 119.800 -0.210 0.000 2.002 437 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 437 Q C -0.490 175.288 176.000 -0.371 0.000 0.988 437 Q CA 1.760 57.182 55.803 -0.635 0.000 0.843 437 Q CB -1.069 27.281 28.738 -0.647 0.000 0.908 437 Q HN 0.427 nan 8.270 nan 0.000 0.420 438 P HA -0.138 nan 4.420 nan 0.000 0.219 438 P C 1.245 178.508 177.300 -0.062 0.000 1.150 438 P CA 1.187 64.229 63.100 -0.096 0.000 0.814 438 P CB -0.038 31.620 31.700 -0.070 0.000 0.787 439 L N -1.118 120.070 121.223 -0.058 0.000 2.056 439 L HA -0.115 4.225 4.340 0.000 0.000 0.207 439 L C 2.811 179.707 176.870 0.042 0.000 1.078 439 L CA 1.185 55.959 54.840 -0.111 0.000 0.749 439 L CB -0.984 41.002 42.059 -0.121 0.000 0.901 439 L HN -0.093 nan 8.230 nan 0.000 0.433 440 L N -0.627 120.721 121.223 0.209 0.000 2.109 440 L HA -0.193 4.147 4.340 0.000 0.000 0.207 440 L C 2.737 179.780 176.870 0.289 0.000 1.086 440 L CA 1.089 56.152 54.840 0.371 0.000 0.760 440 L CB -0.438 41.898 42.059 0.463 0.000 0.910 440 L HN 0.346 nan 8.230 nan 0.000 0.437 441 Q N -0.328 119.598 119.800 0.209 0.000 2.124 441 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 441 Q C 2.255 178.331 176.000 0.127 0.000 0.977 441 Q CA 1.807 57.735 55.803 0.207 0.000 0.850 441 Q CB 0.102 28.943 28.738 0.172 0.000 0.901 441 Q HN 0.394 nan 8.270 nan 0.000 0.429 442 S N 0.221 115.961 115.700 0.067 0.000 2.382 442 S HA -0.123 4.348 4.470 0.000 0.000 0.228 442 S C 1.888 176.518 174.600 0.050 0.000 1.027 442 S CA 0.947 59.163 58.200 0.026 0.000 0.991 442 S CB -0.236 62.939 63.200 -0.041 0.000 0.823 442 S HN 0.571 nan 8.310 nan 0.000 0.469 443 A N 1.153 124.031 122.820 0.097 0.000 1.898 443 A HA -0.160 4.160 4.320 0.000 0.000 0.216 443 A C 2.082 179.747 177.584 0.134 0.000 1.181 443 A CA 1.617 53.746 52.037 0.154 0.000 0.620 443 A CB -0.699 18.497 19.000 0.327 0.000 0.819 443 A HN 0.561 nan 8.150 nan 0.000 0.442 444 Q N -0.313 119.577 119.800 0.150 0.000 2.061 444 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 444 Q C 2.001 178.059 176.000 0.096 0.000 0.984 444 Q CA 1.653 57.532 55.803 0.128 0.000 0.846 444 Q CB -0.257 28.576 28.738 0.159 0.000 0.902 444 Q HN 0.667 nan 8.270 nan 0.000 0.421 445 L N 0.260 121.536 121.223 0.089 0.000 2.046 445 L HA -0.157 4.183 4.340 0.000 0.000 0.208 445 L C 2.516 179.417 176.870 0.051 0.000 1.077 445 L CA 1.746 56.625 54.840 0.065 0.000 0.747 445 L CB -0.511 41.581 42.059 0.055 0.000 0.896 445 L HN 0.450 nan 8.230 nan 0.000 0.432 446 T N -3.662 110.922 114.554 0.050 0.000 3.129 446 T HA 0.199 4.549 4.350 0.000 0.000 0.251 446 T C 1.328 176.054 174.700 0.044 0.000 1.117 446 T CA 0.335 62.459 62.100 0.040 0.000 1.034 446 T CB 0.229 69.116 68.868 0.032 0.000 0.968 446 T HN 0.462 nan 8.240 nan 0.000 0.526 447 G N 1.794 110.626 108.800 0.054 0.000 2.221 447 G HA2 -0.285 3.675 3.960 0.000 0.000 0.265 447 G HA3 -0.285 3.675 3.960 0.000 0.000 0.265 447 G C -0.151 174.779 174.900 0.050 0.000 1.041 447 G CA 0.391 45.520 45.100 0.049 0.000 0.807 447 G HN 0.776 nan 8.290 nan 0.000 0.502 448 M N 0.846 120.487 119.600 0.068 0.000 2.250 448 M HA 0.490 4.970 4.480 0.000 0.000 0.344 448 M C 0.615 176.958 176.300 0.071 0.000 1.150 448 M CA -0.112 55.234 55.300 0.077 0.000 1.147 448 M CB 0.733 33.400 32.600 0.112 0.000 1.498 448 M HN 0.116 nan 8.290 nan 0.000 0.461 449 T N 4.124 118.707 114.554 0.048 0.000 2.884 449 T HA 0.455 4.805 4.350 0.000 0.000 0.298 449 T C -0.493 174.204 174.700 -0.005 0.000 0.998 449 T CA -0.641 61.467 62.100 0.013 0.000 1.124 449 T CB 0.465 69.331 68.868 -0.002 0.000 0.931 449 T HN 0.558 nan 8.240 nan 0.000 0.531 450 V N 1.028 120.903 119.914 -0.064 0.000 2.864 450 V HA 0.843 4.963 4.120 0.000 0.000 0.314 450 V C -0.292 175.677 176.094 -0.210 0.000 1.073 450 V CA -0.801 61.395 62.300 -0.173 0.000 0.956 450 V CB 2.193 33.888 31.823 -0.213 0.000 1.023 450 V HN 0.771 nan 8.190 nan 0.000 0.435 451 T N 5.643 120.033 114.554 -0.273 0.000 2.815 451 T HA 0.577 4.927 4.350 0.000 0.000 0.289 451 T C -0.369 174.117 174.700 -0.356 0.000 1.000 451 T CA -0.208 61.737 62.100 -0.258 0.000 0.958 451 T CB 0.850 69.604 68.868 -0.190 0.000 0.944 451 T HN 0.588 nan 8.240 nan 0.000 0.442 452 I N 4.560 124.857 120.570 -0.455 0.000 2.352 452 I HA 0.348 4.518 4.170 0.000 0.000 0.290 452 I C 0.160 175.989 176.117 -0.480 0.000 1.036 452 I CA -0.583 60.319 61.300 -0.663 0.000 1.336 452 I CB 0.380 37.747 38.000 -1.055 0.000 1.407 452 I HN 0.595 nan 8.210 nan 0.000 0.497 453 I N 5.549 125.923 120.570 -0.327 0.000 2.362 453 I HA 0.425 4.595 4.170 0.000 0.000 0.289 453 I C 0.245 176.282 176.117 -0.133 0.000 0.994 453 I CA -0.015 61.166 61.300 -0.198 0.000 1.158 453 I CB 1.733 39.655 38.000 -0.129 0.000 1.315 453 I HN 0.594 nan 8.210 nan 0.000 0.451 454 S N 3.798 119.421 115.700 -0.128 0.000 2.611 454 S HA 0.347 4.817 4.470 0.000 0.000 0.268 454 S C -0.013 174.554 174.600 -0.056 0.000 1.156 454 S CA -0.679 57.476 58.200 -0.074 0.000 0.817 454 S CB 1.371 64.530 63.200 -0.067 0.000 1.122 454 S HN 0.591 nan 8.310 nan 0.000 0.466 455 N N 0.979 119.660 118.700 -0.032 0.000 2.376 455 N HA 0.067 4.807 4.740 0.000 0.000 0.177 455 N C 0.295 175.804 175.510 -0.001 0.000 1.024 455 N CA 1.106 54.145 53.050 -0.017 0.000 0.893 455 N CB -0.059 38.421 38.487 -0.012 0.000 0.980 455 N HN 0.777 nan 8.380 nan 0.000 0.439 456 T N -1.905 112.656 114.554 0.011 0.000 2.770 456 T HA 0.405 4.755 4.350 0.000 0.000 0.283 456 T C 0.557 175.305 174.700 0.080 0.000 0.988 456 T CA -0.754 61.372 62.100 0.044 0.000 0.957 456 T CB 1.333 70.236 68.868 0.058 0.000 0.930 456 T HN 0.035 nan 8.240 nan 0.000 0.443 457 c N 2.539 121.196 118.600 0.094 0.000 2.974 457 c HA 0.349 4.919 4.570 0.000 0.000 0.282 457 c C 1.497 175.728 174.090 0.235 0.000 1.292 457 c CA -0.532 55.900 56.329 0.172 0.000 1.710 457 c CB -1.543 41.011 42.510 0.074 0.000 2.036 457 c HN 1.013 nan 8.230 nan 0.000 0.629 458 S N 0.594 116.375 115.700 0.135 0.000 2.580 458 S HA 0.310 4.780 4.470 0.000 0.000 0.274 458 S C 0.095 174.680 174.600 -0.026 0.000 1.329 458 S CA -0.070 58.165 58.200 0.058 0.000 1.036 458 S CB 0.813 64.037 63.200 0.041 0.000 0.919 458 S HN 0.355 nan 8.310 nan 0.000 0.515 459 S N 1.353 116.975 115.700 -0.131 0.000 2.558 459 S HA 0.415 4.885 4.470 0.000 0.000 0.291 459 S C 1.536 176.057 174.600 -0.131 0.000 1.306 459 S CA 0.869 58.904 58.200 -0.275 0.000 1.056 459 S CB -0.705 62.384 63.200 -0.185 0.000 0.836 459 S HN 2.156 nan 8.310 nan 0.000 0.504 460 G N 3.088 111.809 108.800 -0.132 0.000 2.175 460 G HA2 -0.221 3.740 3.960 0.000 0.000 0.244 460 G HA3 -0.221 3.740 3.960 0.000 0.000 0.244 460 G C 0.241 175.327 174.900 0.310 0.000 0.982 460 G CA 0.226 45.388 45.100 0.104 0.000 0.641 460 G HN 0.864 nan 8.290 nan 0.000 0.527 461 S N 0.093 115.907 115.700 0.190 0.000 2.632 461 S HA 0.620 5.090 4.470 0.000 0.000 0.267 461 S C 0.882 175.432 174.600 -0.082 0.000 1.276 461 S CA 0.155 58.485 58.200 0.217 0.000 0.998 461 S CB 1.477 64.806 63.200 0.215 0.000 0.953 461 S HN 1.256 nan 8.310 nan 0.000 0.547 462 G N 0.295 108.814 108.800 -0.468 0.000 2.451 462 G HA2 0.663 4.623 3.960 0.000 0.000 0.303 462 G HA3 0.663 4.623 3.960 0.000 0.000 0.303 462 G C -0.955 173.700 174.900 -0.407 0.000 1.166 462 G CA -0.652 43.694 45.100 -1.256 0.000 0.884 462 G HN 0.553 nan 8.290 nan 0.000 0.514 463 F N -1.626 118.006 119.950 -0.529 0.000 2.645 463 F HA 0.766 5.293 4.527 -0.000 0.000 0.310 463 F C 0.070 175.731 175.800 -0.232 0.000 1.102 463 F CA -1.243 56.574 58.000 -0.305 0.000 0.952 463 F CB 1.971 40.805 39.000 -0.275 0.000 1.326 463 F HN 0.652 nan 8.300 nan 0.000 0.456 464 A N 0.774 123.511 122.820 -0.139 0.000 2.674 464 A HA 0.419 4.739 4.320 0.000 0.000 0.274 464 A C -0.462 177.120 177.584 -0.002 0.000 1.065 464 A CA -0.008 51.920 52.037 -0.181 0.000 0.978 464 A CB -0.213 18.695 19.000 -0.154 0.000 1.242 464 A HN 0.806 nan 8.150 nan 0.000 0.583 465 E N -0.260 120.013 120.200 0.123 0.000 2.272 465 E HA 0.604 4.954 4.350 0.000 0.000 0.269 465 E C -1.899 174.737 176.600 0.060 0.000 0.877 465 E CA -0.544 55.897 56.400 0.068 0.000 0.755 465 E CB 2.535 32.237 29.700 0.004 0.000 1.192 465 E HN 0.306 nan 8.360 nan 0.000 0.422 466 V N 3.855 123.744 119.914 -0.042 0.000 2.852 466 V HA 0.307 4.428 4.120 0.000 0.000 0.300 466 V C -1.716 174.140 176.094 -0.396 0.000 1.205 466 V CA -0.465 61.685 62.300 -0.250 0.000 0.940 466 V CB 1.951 33.604 31.823 -0.284 0.000 1.047 466 V HN 0.833 nan 8.190 nan 0.000 0.429 467 Q N 4.322 123.885 119.800 -0.395 0.000 2.256 467 Q HA 0.612 4.952 4.340 0.000 0.000 0.257 467 Q C -1.825 173.909 176.000 -0.443 0.000 0.936 467 Q CA -0.576 55.050 55.803 -0.296 0.000 0.903 467 Q CB 1.573 30.224 28.738 -0.144 0.000 1.263 467 Q HN 0.695 nan 8.270 nan 0.000 0.440 468 F N 3.942 123.890 119.950 -0.003 0.000 2.388 468 F HA 0.362 4.889 4.527 0.000 0.000 0.358 468 F C 0.451 176.249 175.800 -0.003 0.000 1.122 468 F CA -0.467 57.534 58.000 0.001 0.000 1.056 468 F CB 1.020 40.028 39.000 0.012 0.000 1.155 468 F HN 0.831 nan 8.300 nan 0.000 0.461 469 N N 0.000 118.773 118.700 0.122 0.000 0.000 469 N HA 0.000 4.740 4.740 0.000 0.000 0.000 469 N CA 0.000 53.091 53.050 0.068 0.000 0.000 469 N CB 0.000 38.534 38.487 0.078 0.000 0.000 469 N HN 0.000 nan 8.380 nan 0.000 0.000