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 1bos_1_O DATA FIRST_RESID 3501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 3501 T HA 0.000 nan 4.350 nan 0.000 0.000 3501 T C 0.000 174.689 174.700 -0.018 0.000 0.000 3501 T CA 0.000 62.093 62.100 -0.012 0.000 0.000 3501 T CB 0.000 68.861 68.868 -0.011 0.000 0.000 3502 P HA 0.314 nan 4.420 nan 0.000 0.271 3502 P C -0.660 176.617 177.300 -0.037 0.000 1.218 3502 P CA -0.234 62.852 63.100 -0.024 0.000 0.780 3502 P CB 0.557 32.247 31.700 -0.017 0.000 0.901 3503 D N 0.634 121.009 120.400 -0.042 0.000 2.423 3503 D HA 0.002 4.642 4.640 0.000 0.000 0.238 3503 D C 0.944 177.205 176.300 -0.064 0.000 1.142 3503 D CA -0.069 53.895 54.000 -0.059 0.000 0.884 3503 D CB 0.557 41.324 40.800 -0.055 0.000 1.199 3503 D HN 0.406 nan 8.370 nan 0.000 0.438 3504 c N 1.763 120.310 118.600 -0.088 0.000 2.485 3504 c HA 0.379 4.949 4.570 0.000 0.000 0.445 3504 c C -0.256 173.775 174.090 -0.098 0.000 1.404 3504 c CA 0.319 56.595 56.329 -0.088 0.000 2.577 3504 c CB 0.035 42.479 42.510 -0.109 0.000 2.780 3504 c HN 0.493 nan 8.230 nan 0.000 0.574 3505 V N 0.179 120.015 119.914 -0.130 0.000 3.012 3505 V HA 0.706 4.826 4.120 0.000 0.000 0.307 3505 V C -0.850 175.165 176.094 -0.132 0.000 1.166 3505 V CA -0.145 62.083 62.300 -0.121 0.000 0.974 3505 V CB 1.135 32.875 31.823 -0.138 0.000 1.040 3505 V HN 0.316 nan 8.190 nan 0.000 0.428 3506 T N 1.627 116.119 114.554 -0.104 0.000 2.886 3506 T HA 0.951 5.301 4.350 0.000 0.000 0.292 3506 T C 0.116 174.767 174.700 -0.081 0.000 1.012 3506 T CA 0.122 62.163 62.100 -0.097 0.000 0.982 3506 T CB 1.527 70.351 68.868 -0.074 0.000 1.018 3506 T HN 1.736 nan 8.240 nan 0.000 0.451 3507 G N 1.873 110.626 108.800 -0.078 0.000 2.317 3507 G HA2 0.392 4.352 3.960 0.000 0.000 0.293 3507 G HA3 0.392 4.352 3.960 0.000 0.000 0.293 3507 G C -1.919 172.951 174.900 -0.050 0.000 1.287 3507 G CA -0.936 44.129 45.100 -0.058 0.000 0.850 3507 G HN 0.600 nan 8.290 nan 0.000 0.515 3508 K N -0.314 120.066 120.400 -0.034 0.000 2.098 3508 K HA 0.565 4.885 4.320 0.000 0.000 0.261 3508 K C -0.142 176.439 176.600 -0.032 0.000 0.987 3508 K CA -0.639 55.638 56.287 -0.017 0.000 0.916 3508 K CB 2.311 34.811 32.500 -0.001 0.000 1.039 3508 K HN 0.230 nan 8.250 nan 0.000 0.455 3509 V N 2.900 122.805 119.914 -0.014 0.000 2.470 3509 V HA -0.033 4.087 4.120 0.000 0.000 0.276 3509 V C 1.485 177.561 176.094 -0.031 0.000 1.040 3509 V CA 0.460 62.740 62.300 -0.034 0.000 1.008 3509 V CB 0.715 32.551 31.823 0.021 0.000 0.990 3509 V HN 0.841 nan 8.190 nan 0.000 0.477 3510 E N 3.714 123.862 120.200 -0.086 0.000 2.122 3510 E HA 0.036 4.386 4.350 0.000 0.000 0.190 3510 E C -0.340 176.306 176.600 0.076 0.000 0.977 3510 E CA 0.755 57.145 56.400 -0.017 0.000 0.820 3510 E CB 0.520 30.191 29.700 -0.048 0.000 0.770 3510 E HN 0.826 nan 8.360 nan 0.000 0.462 3511 Y N -2.077 118.224 120.300 0.002 0.000 2.656 3511 Y HA 0.448 4.998 4.550 0.001 0.000 0.334 3511 Y C -0.824 175.057 175.900 -0.032 0.000 1.179 3511 Y CA -1.291 56.805 58.100 -0.006 0.000 1.050 3511 Y CB 0.810 39.261 38.460 -0.015 0.000 1.308 3511 Y HN -0.206 nan 8.280 nan 0.000 0.456 3512 T N -0.426 114.222 114.554 0.157 0.000 2.916 3512 T HA 0.711 5.062 4.350 0.000 0.000 0.292 3512 T C -1.366 173.274 174.700 -0.100 0.000 1.055 3512 T CA -0.998 61.047 62.100 -0.092 0.000 1.009 3512 T CB 2.446 71.251 68.868 -0.105 0.000 1.118 3512 T HN 0.927 nan 8.240 nan 0.000 0.497 3513 K N 0.962 121.136 120.400 -0.376 0.000 2.513 3513 K HA 0.405 4.725 4.320 0.000 0.000 0.251 3513 K C -2.006 174.436 176.600 -0.264 0.000 0.939 3513 K CA -0.883 55.297 56.287 -0.178 0.000 0.793 3513 K CB 2.224 34.707 32.500 -0.028 0.000 1.241 3513 K HN 0.759 nan 8.250 nan 0.000 0.431 3514 Y N 3.739 123.986 120.300 -0.089 0.000 2.327 3514 Y HA 0.308 4.858 4.550 0.000 0.000 0.336 3514 Y C -0.407 175.514 175.900 0.036 0.000 1.035 3514 Y CA -0.059 58.089 58.100 0.079 0.000 1.165 3514 Y CB 0.820 39.365 38.460 0.140 0.000 1.181 3514 Y HN 0.587 nan 8.280 nan 0.000 0.494 3515 N N 3.737 122.303 118.700 -0.223 0.000 2.472 3515 N HA 0.050 4.790 4.740 0.000 0.000 0.289 3515 N C 0.239 175.723 175.510 -0.044 0.000 1.156 3515 N CA -0.370 52.624 53.050 -0.092 0.000 0.940 3515 N CB 1.359 39.778 38.487 -0.112 0.000 1.200 3515 N HN 0.799 nan 8.380 nan 0.000 0.511 3516 D N -0.265 120.144 120.400 0.015 0.000 2.311 3516 D HA -0.153 4.487 4.640 0.000 0.000 0.212 3516 D C 0.158 176.483 176.300 0.042 0.000 0.972 3516 D CA 1.096 55.126 54.000 0.050 0.000 0.887 3516 D CB 0.149 40.968 40.800 0.032 0.000 0.915 3516 D HN 0.538 nan 8.370 nan 0.000 0.497 3517 D N -1.361 119.041 120.400 0.004 0.000 2.463 3517 D HA 0.028 4.668 4.640 0.000 0.000 0.224 3517 D C -0.080 176.254 176.300 0.056 0.000 1.174 3517 D CA -0.117 53.903 54.000 0.035 0.000 0.829 3517 D CB -0.095 40.713 40.800 0.013 0.000 0.993 3517 D HN 0.020 nan 8.370 nan 0.000 0.497 3518 D N 0.109 120.478 120.400 -0.053 0.000 3.076 3518 D HA -0.162 4.479 4.640 0.000 0.000 0.218 3518 D C 0.250 176.445 176.300 -0.175 0.000 1.156 3518 D CA 1.458 55.333 54.000 -0.208 0.000 0.921 3518 D CB -2.018 38.836 40.800 0.090 0.000 1.113 3518 D HN 0.580 nan 8.370 nan 0.000 0.418 3519 T N -2.472 112.029 114.554 -0.088 0.000 2.824 3519 T HA 0.584 4.934 4.350 0.000 0.000 0.277 3519 T C -0.074 174.626 174.700 0.000 0.000 0.975 3519 T CA -0.741 61.398 62.100 0.064 0.000 0.966 3519 T CB 1.801 70.773 68.868 0.173 0.000 1.054 3519 T HN 0.052 nan 8.240 nan 0.000 0.533 3520 F N 0.066 119.990 119.950 -0.043 0.000 2.547 3520 F HA 0.535 5.062 4.527 -0.000 0.000 0.316 3520 F C -0.350 175.517 175.800 0.112 0.000 1.121 3520 F CA -0.496 57.486 58.000 -0.031 0.000 0.911 3520 F CB 2.171 41.164 39.000 -0.013 0.000 1.179 3520 F HN 0.739 nan 8.300 nan 0.000 0.443 3521 T N 4.920 119.376 114.554 -0.163 0.000 2.895 3521 T HA 0.683 5.033 4.350 0.000 0.000 0.283 3521 T C -1.312 173.312 174.700 -0.127 0.000 1.014 3521 T CA -0.539 61.558 62.100 -0.004 0.000 1.037 3521 T CB 1.787 70.675 68.868 0.033 0.000 1.006 3521 T HN 0.438 nan 8.240 nan 0.000 0.468 3522 V N 2.452 122.369 119.914 0.005 0.000 2.925 3522 V HA 0.701 4.821 4.120 0.000 0.000 0.311 3522 V C -1.171 174.782 176.094 -0.235 0.000 1.104 3522 V CA -0.912 61.334 62.300 -0.090 0.000 0.954 3522 V CB 2.336 34.213 31.823 0.089 0.000 1.022 3522 V HN 0.788 nan 8.190 nan 0.000 0.427 3523 K N 4.199 124.312 120.400 -0.478 0.000 2.425 3523 K HA 0.753 5.074 4.320 0.000 0.000 0.259 3523 K C -1.858 174.541 176.600 -0.334 0.000 0.978 3523 K CA -0.285 55.696 56.287 -0.511 0.000 0.883 3523 K CB 1.678 33.579 32.500 -0.998 0.000 1.110 3523 K HN 0.410 nan 8.250 nan 0.000 0.436 3524 V N 4.601 124.377 119.914 -0.229 0.000 2.531 3524 V HA 0.686 4.807 4.120 0.000 0.000 0.301 3524 V C 0.808 176.819 176.094 -0.137 0.000 1.034 3524 V CA 0.174 62.369 62.300 -0.175 0.000 0.865 3524 V CB 0.912 32.617 31.823 -0.196 0.000 0.995 3524 V HN 1.059 nan 8.190 nan 0.000 0.424 3525 G N 4.602 113.342 108.800 -0.100 0.000 2.565 3525 G HA2 -0.284 3.676 3.960 0.000 0.000 0.295 3525 G HA3 -0.284 3.676 3.960 0.000 0.000 0.295 3525 G C 0.460 175.324 174.900 -0.060 0.000 1.165 3525 G CA 0.674 45.731 45.100 -0.072 0.000 0.977 3525 G HN 1.003 nan 8.290 nan 0.000 0.546 3526 D N 0.502 120.871 120.400 -0.050 0.000 2.469 3526 D HA 0.211 4.851 4.640 0.000 0.000 0.215 3526 D C 0.299 176.583 176.300 -0.027 0.000 1.154 3526 D CA 0.192 54.175 54.000 -0.028 0.000 0.832 3526 D CB 0.339 41.131 40.800 -0.014 0.000 1.008 3526 D HN 0.336 nan 8.370 nan 0.000 0.506 3527 K N 0.999 121.367 120.400 -0.053 0.000 2.207 3527 K HA 0.383 4.704 4.320 0.000 0.000 0.255 3527 K C -0.489 176.073 176.600 -0.065 0.000 0.941 3527 K CA -0.500 55.760 56.287 -0.045 0.000 0.825 3527 K CB 2.552 35.013 32.500 -0.066 0.000 1.119 3527 K HN 0.090 nan 8.250 nan 0.000 0.430 3528 E N 3.431 123.622 120.200 -0.016 0.000 2.145 3528 E HA 0.392 4.742 4.350 0.000 0.000 0.270 3528 E C -1.003 175.628 176.600 0.052 0.000 0.906 3528 E CA -0.408 55.988 56.400 -0.006 0.000 0.761 3528 E CB 0.757 30.492 29.700 0.058 0.000 1.116 3528 E HN 0.380 nan 8.360 nan 0.000 0.408 3529 L N 3.743 125.011 121.223 0.076 0.000 2.303 3529 L HA 0.656 4.996 4.340 0.000 0.000 0.256 3529 L C -0.681 176.413 176.870 0.373 0.000 1.034 3529 L CA -1.193 53.763 54.840 0.193 0.000 0.832 3529 L CB 1.348 43.458 42.059 0.084 0.000 1.403 3529 L HN 0.520 nan 8.230 nan 0.000 0.419 3530 F N -1.628 118.466 119.950 0.239 0.000 2.613 3530 F HA 0.861 5.388 4.527 0.001 0.000 0.314 3530 F C -0.592 175.101 175.800 -0.178 0.000 1.075 3530 F CA -0.740 57.319 58.000 0.099 0.000 0.945 3530 F CB 1.911 40.927 39.000 0.026 0.000 1.310 3530 F HN 0.340 nan 8.300 nan 0.000 0.467 3531 T N 0.730 115.033 114.554 -0.417 0.000 2.906 3531 T HA 0.337 4.687 4.350 0.000 0.000 0.295 3531 T C -0.224 174.411 174.700 -0.108 0.000 1.061 3531 T CA -0.524 61.149 62.100 -0.711 0.000 1.000 3531 T CB 1.163 69.428 68.868 -1.005 0.000 1.103 3531 T HN 0.921 nan 8.240 nan 0.000 0.486 3532 N N 2.162 120.808 118.700 -0.091 0.000 2.230 3532 N HA 0.069 4.809 4.740 0.000 0.000 0.202 3532 N C -0.214 175.348 175.510 0.087 0.000 1.119 3532 N CA -0.373 52.741 53.050 0.107 0.000 0.851 3532 N CB 0.213 38.775 38.487 0.125 0.000 0.990 3532 N HN 0.306 nan 8.380 nan 0.000 0.497 3533 R N 0.736 121.240 120.500 0.005 0.000 2.216 3533 R HA 0.089 4.429 4.340 0.000 0.000 0.332 3533 R C 0.226 176.637 176.300 0.184 0.000 1.056 3533 R CA -0.517 55.602 56.100 0.031 0.000 0.901 3533 R CB -0.017 30.264 30.300 -0.031 0.000 1.039 3533 R HN 0.207 nan 8.270 nan 0.000 0.456 3534 W N 1.851 123.123 121.300 -0.048 0.000 2.374 3534 W HA -0.075 4.585 4.660 0.000 0.000 0.288 3534 W C 1.320 177.801 176.519 -0.063 0.000 1.218 3534 W CA 0.289 57.606 57.345 -0.047 0.000 1.245 3534 W CB -0.554 28.898 29.460 -0.013 0.000 1.126 3534 W HN 0.508 nan 8.180 nan 0.000 0.545 3535 N N 0.207 119.005 118.700 0.163 0.000 2.272 3535 N HA -0.140 4.600 4.740 0.000 0.000 0.185 3535 N C 1.701 177.235 175.510 0.041 0.000 1.014 3535 N CA 1.147 54.245 53.050 0.079 0.000 0.870 3535 N CB -0.842 37.679 38.487 0.058 0.000 0.975 3535 N HN 0.207 nan 8.380 nan 0.000 0.433 3536 L N 0.721 121.969 121.223 0.041 0.000 2.478 3536 L HA -0.030 4.310 4.340 0.000 0.000 0.223 3536 L C 2.101 178.931 176.870 -0.068 0.000 1.140 3536 L CA 0.343 55.217 54.840 0.057 0.000 0.842 3536 L CB -0.131 41.988 42.059 0.101 0.000 0.953 3536 L HN 0.171 nan 8.230 nan 0.000 0.452 3537 Q N -0.227 119.414 119.800 -0.265 0.000 2.020 3537 Q HA -0.188 4.153 4.340 0.000 0.000 0.202 3537 Q C 2.414 178.164 176.000 -0.417 0.000 0.982 3537 Q CA 2.097 57.464 55.803 -0.726 0.000 0.838 3537 Q CB -0.152 28.166 28.738 -0.700 0.000 0.899 3537 Q HN 0.571 nan 8.270 nan 0.000 0.423 3538 S N 0.512 116.094 115.700 -0.196 0.000 2.436 3538 S HA -0.006 4.464 4.470 0.000 0.000 0.228 3538 S C 1.999 176.563 174.600 -0.060 0.000 1.014 3538 S CA 0.426 58.566 58.200 -0.100 0.000 0.950 3538 S CB -0.350 62.806 63.200 -0.073 0.000 0.784 3538 S HN 0.218 nan 8.310 nan 0.000 0.504 3539 L N 0.716 121.904 121.223 -0.057 0.000 2.027 3539 L HA -0.009 4.331 4.340 0.000 0.000 0.206 3539 L C 2.572 179.469 176.870 0.045 0.000 1.074 3539 L CA 1.227 56.011 54.840 -0.094 0.000 0.745 3539 L CB -0.727 41.268 42.059 -0.107 0.000 0.898 3539 L HN 0.302 nan 8.230 nan 0.000 0.433 3540 L N -0.665 120.683 121.223 0.208 0.000 2.093 3540 L HA -0.202 4.138 4.340 0.000 0.000 0.208 3540 L C 2.519 179.549 176.870 0.267 0.000 1.085 3540 L CA 0.632 55.678 54.840 0.342 0.000 0.755 3540 L CB -0.311 42.011 42.059 0.439 0.000 0.904 3540 L HN 0.227 nan 8.230 nan 0.000 0.435 3541 L N -0.881 120.466 121.223 0.207 0.000 2.093 3541 L HA -0.132 4.208 4.340 0.000 0.000 0.208 3541 L C 2.572 179.509 176.870 0.112 0.000 1.085 3541 L CA 1.501 56.458 54.840 0.195 0.000 0.755 3541 L CB -0.264 41.900 42.059 0.174 0.000 0.904 3541 L HN 0.082 nan 8.230 nan 0.000 0.435 3542 S N -0.155 115.579 115.700 0.057 0.000 2.368 3542 S HA -0.161 4.309 4.470 0.000 0.000 0.225 3542 S C 2.123 176.749 174.600 0.043 0.000 1.030 3542 S CA 1.073 59.286 58.200 0.022 0.000 0.999 3542 S CB -0.617 62.560 63.200 -0.039 0.000 0.844 3542 S HN 0.642 nan 8.310 nan 0.000 0.459 3543 A N 1.300 124.170 122.820 0.085 0.000 1.940 3543 A HA -0.217 4.103 4.320 0.000 0.000 0.219 3543 A C 2.133 179.789 177.584 0.120 0.000 1.176 3543 A CA 1.782 53.905 52.037 0.143 0.000 0.631 3543 A CB -0.682 18.504 19.000 0.310 0.000 0.814 3543 A HN 0.568 nan 8.150 nan 0.000 0.446 3544 Q N -0.418 119.457 119.800 0.125 0.000 2.016 3544 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 3544 Q C 2.032 178.078 176.000 0.077 0.000 0.978 3544 Q CA 1.677 57.541 55.803 0.102 0.000 0.833 3544 Q CB -0.238 28.575 28.738 0.124 0.000 0.895 3544 Q HN 0.686 nan 8.270 nan 0.000 0.427 3545 I N 0.769 121.383 120.570 0.072 0.000 2.208 3545 I HA -0.255 3.915 4.170 0.000 0.000 0.245 3545 I C 2.191 178.333 176.117 0.042 0.000 1.097 3545 I CA 1.755 63.086 61.300 0.053 0.000 1.363 3545 I CB -0.302 37.725 38.000 0.045 0.000 1.051 3545 I HN 0.402 nan 8.210 nan 0.000 0.413 3546 T N -1.958 112.620 114.554 0.040 0.000 3.144 3546 T HA 0.294 4.645 4.350 0.000 0.000 0.249 3546 T C 1.364 176.086 174.700 0.036 0.000 1.089 3546 T CA 0.280 62.399 62.100 0.031 0.000 0.989 3546 T CB 0.169 69.050 68.868 0.022 0.000 0.992 3546 T HN 0.559 nan 8.240 nan 0.000 0.540 3547 G N 1.916 110.742 108.800 0.043 0.000 2.198 3547 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 3547 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 3547 G C 0.058 174.985 174.900 0.045 0.000 1.025 3547 G CA 0.285 45.408 45.100 0.040 0.000 0.769 3547 G HN 0.607 nan 8.290 nan 0.000 0.507 3548 M N 0.360 119.999 119.600 0.064 0.000 2.232 3548 M HA 0.285 4.765 4.480 0.000 0.000 0.321 3548 M C 0.778 177.115 176.300 0.063 0.000 1.101 3548 M CA 0.661 56.008 55.300 0.078 0.000 1.181 3548 M CB 0.330 33.012 32.600 0.136 0.000 1.432 3548 M HN 0.121 nan 8.290 nan 0.000 0.457 3549 T N 2.275 116.857 114.554 0.048 0.000 2.767 3549 T HA 0.515 4.865 4.350 0.000 0.000 0.288 3549 T C -0.335 174.363 174.700 -0.004 0.000 0.963 3549 T CA -0.814 61.294 62.100 0.012 0.000 1.019 3549 T CB 0.612 69.481 68.868 0.002 0.000 0.923 3549 T HN 0.535 nan 8.240 nan 0.000 0.468 3550 V N 1.038 120.916 119.914 -0.061 0.000 2.864 3550 V HA 0.855 4.975 4.120 0.000 0.000 0.314 3550 V C -0.267 175.719 176.094 -0.181 0.000 1.073 3550 V CA -0.757 61.447 62.300 -0.160 0.000 0.956 3550 V CB 2.082 33.766 31.823 -0.231 0.000 1.023 3550 V HN 0.760 nan 8.190 nan 0.000 0.435 3551 T N 4.931 119.353 114.554 -0.220 0.000 2.809 3551 T HA 0.638 4.989 4.350 0.000 0.000 0.284 3551 T C -0.327 174.223 174.700 -0.250 0.000 0.992 3551 T CA -0.047 61.938 62.100 -0.193 0.000 0.957 3551 T CB 0.843 69.631 68.868 -0.134 0.000 0.942 3551 T HN 0.636 nan 8.240 nan 0.000 0.439 3552 I N 3.551 123.952 120.570 -0.281 0.000 2.336 3552 I HA 0.365 4.536 4.170 0.000 0.000 0.292 3552 I C 0.233 176.220 176.117 -0.217 0.000 0.991 3552 I CA -0.711 60.379 61.300 -0.349 0.000 1.227 3552 I CB 1.245 38.889 38.000 -0.593 0.000 1.366 3552 I HN 0.310 nan 8.210 nan 0.000 0.466 3553 K N 4.283 124.598 120.400 -0.142 0.000 2.235 3553 K HA 0.634 4.954 4.320 0.000 0.000 0.266 3553 K C -0.548 176.026 176.600 -0.045 0.000 0.980 3553 K CA -0.448 55.790 56.287 -0.081 0.000 0.849 3553 K CB 1.971 34.439 32.500 -0.054 0.000 1.098 3553 K HN 0.525 nan 8.250 nan 0.000 0.445 3554 T N 1.116 115.643 114.554 -0.046 0.000 2.977 3554 T HA 0.170 4.520 4.350 0.000 0.000 0.345 3554 T C -0.305 174.377 174.700 -0.029 0.000 1.562 3554 T CA -0.691 61.393 62.100 -0.026 0.000 1.090 3554 T CB 1.037 69.891 68.868 -0.022 0.000 1.383 3554 T HN 0.653 nan 8.240 nan 0.000 0.484 3555 N N 1.400 120.092 118.700 -0.014 0.000 2.416 3555 N HA 0.203 4.943 4.740 0.000 0.000 0.177 3555 N C 0.959 176.478 175.510 0.015 0.000 1.036 3555 N CA 0.497 53.549 53.050 0.004 0.000 0.901 3555 N CB 0.219 38.716 38.487 0.016 0.000 0.976 3555 N HN 0.605 nan 8.380 nan 0.000 0.444 3556 A N 0.556 123.360 122.820 -0.026 0.000 3.118 3556 A HA 0.174 4.494 4.320 0.000 0.000 0.256 3556 A C -0.006 177.399 177.584 -0.297 0.000 1.667 3556 A CA -0.326 51.650 52.037 -0.103 0.000 1.338 3556 A CB -0.665 18.257 19.000 -0.130 0.000 1.127 3556 A HN 0.406 nan 8.150 nan 0.000 0.634 3557 c N 3.082 121.626 118.600 -0.093 0.000 2.756 3557 c HA 0.554 5.125 4.570 0.000 0.000 0.504 3557 c C 0.157 174.241 174.090 -0.010 0.000 1.028 3557 c CA -0.253 56.022 56.329 -0.089 0.000 1.167 3557 c CB -2.578 39.912 42.510 -0.034 0.000 1.444 3557 c HN 0.845 nan 8.230 nan 0.000 0.577 3558 H N 0.502 119.585 119.070 0.022 0.000 3.017 3558 H HA 0.455 5.011 4.556 0.000 0.000 0.346 3558 H C -0.726 174.628 175.328 0.044 0.000 1.286 3558 H CA -0.967 55.097 56.048 0.027 0.000 1.120 3558 H CB -0.081 29.699 29.762 0.031 0.000 1.860 3558 H HN 0.147 nan 8.280 nan 0.000 0.542 3559 N N 0.513 119.331 118.700 0.197 0.000 2.412 3559 N HA 0.250 4.990 4.740 0.000 0.000 0.258 3559 N C 1.166 176.814 175.510 0.230 0.000 1.236 3559 N CA 2.016 55.157 53.050 0.151 0.000 0.882 3559 N CB 0.839 39.397 38.487 0.120 0.000 1.066 3559 N HN 1.107 nan 8.380 nan 0.000 0.465 3560 G N 0.797 109.706 108.800 0.183 0.000 2.175 3560 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 3560 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 3560 G C 0.535 175.616 174.900 0.302 0.000 0.982 3560 G CA 0.042 45.282 45.100 0.233 0.000 0.641 3560 G HN 0.863 nan 8.290 nan 0.000 0.527 3561 G N 0.039 108.873 108.800 0.056 0.000 2.569 3561 G HA2 0.655 4.615 3.960 0.000 0.000 0.249 3561 G HA3 0.655 4.615 3.960 0.000 0.000 0.249 3561 G C 0.620 175.527 174.900 0.012 0.000 1.216 3561 G CA 0.495 45.513 45.100 -0.137 0.000 0.845 3561 G HN 1.208 nan 8.290 nan 0.000 0.568 3562 G N -1.009 107.698 108.800 -0.155 0.000 2.461 3562 G HA2 0.759 4.719 3.960 0.000 0.000 0.329 3562 G HA3 0.759 4.719 3.960 0.000 0.000 0.329 3562 G C -0.915 173.819 174.900 -0.278 0.000 1.170 3562 G CA -0.645 44.032 45.100 -0.705 0.000 0.935 3562 G HN 1.009 nan 8.290 nan 0.000 0.492 3563 F N -1.598 118.085 119.950 -0.446 0.000 2.711 3563 F HA 0.702 5.230 4.527 0.001 0.000 0.313 3563 F C 0.419 176.099 175.800 -0.199 0.000 1.141 3563 F CA -0.565 57.284 58.000 -0.252 0.000 0.941 3563 F CB 1.827 40.707 39.000 -0.199 0.000 1.349 3563 F HN 0.537 nan 8.300 nan 0.000 0.464 3564 S N -2.100 113.597 115.700 -0.004 0.000 2.661 3564 S HA 0.314 4.784 4.470 0.000 0.000 0.275 3564 S C -0.511 174.151 174.600 0.103 0.000 1.075 3564 S CA -0.294 57.868 58.200 -0.065 0.000 1.251 3564 S CB -0.250 62.899 63.200 -0.086 0.000 1.167 3564 S HN 0.668 nan 8.310 nan 0.000 0.648 3565 E N 1.606 121.896 120.200 0.150 0.000 2.156 3565 E HA 0.627 4.977 4.350 0.000 0.000 0.279 3565 E C -1.432 175.189 176.600 0.035 0.000 0.965 3565 E CA -0.612 55.833 56.400 0.074 0.000 0.789 3565 E CB 2.071 31.785 29.700 0.024 0.000 1.098 3565 E HN 0.200 nan 8.360 nan 0.000 0.397 3566 V N 4.590 124.473 119.914 -0.052 0.000 2.760 3566 V HA 0.419 4.539 4.120 0.000 0.000 0.309 3566 V C -0.357 175.525 176.094 -0.354 0.000 1.077 3566 V CA -0.757 61.379 62.300 -0.274 0.000 0.910 3566 V CB 1.780 33.338 31.823 -0.442 0.000 1.008 3566 V HN 0.594 nan 8.190 nan 0.000 0.424 3567 I N 3.874 124.229 120.570 -0.358 0.000 2.412 3567 I HA 0.517 4.687 4.170 0.000 0.000 0.296 3567 I C -1.140 174.785 176.117 -0.320 0.000 0.987 3567 I CA -0.283 60.882 61.300 -0.224 0.000 1.180 3567 I CB 1.581 39.517 38.000 -0.107 0.000 1.340 3567 I HN 0.445 nan 8.210 nan 0.000 0.455 3568 F N 5.601 125.552 119.950 0.002 0.000 2.402 3568 F HA 0.557 5.084 4.527 -0.000 0.000 0.355 3568 F C 0.446 176.246 175.800 0.000 0.000 1.123 3568 F CA -0.568 57.434 58.000 0.003 0.000 1.021 3568 F CB 0.969 39.976 39.000 0.012 0.000 1.160 3568 F HN 0.317 nan 8.300 nan 0.000 0.451 3569 R N 0.000 120.586 120.500 0.144 0.000 2.786 3569 R HA 0.000 4.340 4.340 0.000 0.000 0.208 3569 R CA 0.000 56.150 56.100 0.083 0.000 0.921 3569 R CB 0.000 30.323 30.300 0.038 0.000 0.687 3569 R HN 0.000 nan 8.270 nan 0.000 0.535