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 1zuk_1_A DATA FIRST_RESID 3 DATA SEQUENCE EPEVPFKVVA QFPYKSDYED DLNFEKDQEI IVTSVEDAEW YFGEYQDSNG DATA SEQUENCE DVIEGIFPKS FVAVQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.483 176.600 -0.194 0.000 1.382 3 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 P HA 0.231 nan 4.420 nan 0.000 0.277 4 P C -0.699 176.466 177.300 -0.226 0.000 1.240 4 P CA -0.331 62.544 63.100 -0.374 0.000 0.798 4 P CB 0.756 32.124 31.700 -0.554 0.000 0.979 5 E N 0.013 120.186 120.200 -0.044 0.000 2.392 5 E HA 0.200 4.540 4.350 -0.017 0.000 0.264 5 E C 0.223 176.958 176.600 0.224 0.000 1.024 5 E CA -0.739 55.709 56.400 0.079 0.000 0.903 5 E CB 0.573 30.305 29.700 0.054 0.000 0.963 5 E HN 0.351 nan 8.360 nan 0.000 0.432 6 V N 0.762 120.834 119.914 0.264 0.000 2.881 6 V HA 0.311 4.420 4.120 -0.017 0.000 0.303 6 V C -1.729 174.447 176.094 0.137 0.000 1.070 6 V CA -1.562 60.888 62.300 0.251 0.000 1.074 6 V CB -0.001 31.899 31.823 0.129 0.000 1.012 6 V HN 0.598 nan 8.190 nan 0.000 0.482 7 P HA 0.582 nan 4.420 nan 0.000 0.281 7 P C -1.046 176.334 177.300 0.134 0.000 1.249 7 P CA -0.155 62.966 63.100 0.034 0.000 0.810 7 P CB 0.986 32.686 31.700 -0.000 0.000 1.008 8 F N -1.974 117.946 119.950 -0.049 0.000 2.654 8 F HA 0.613 5.128 4.527 -0.020 0.000 0.308 8 F C -0.793 174.966 175.800 -0.069 0.000 1.108 8 F CA -1.444 56.522 58.000 -0.057 0.000 0.957 8 F CB 1.448 40.409 39.000 -0.064 0.000 1.309 8 F HN 0.005 nan 8.300 nan 0.000 0.446 9 K N 2.292 122.778 120.400 0.143 0.000 2.205 9 K HA 0.651 4.961 4.320 -0.017 0.000 0.279 9 K C -0.602 176.064 176.600 0.111 0.000 1.027 9 K CA -0.758 55.553 56.287 0.039 0.000 0.932 9 K CB 1.833 34.350 32.500 0.029 0.000 1.032 9 K HN 0.672 nan 8.250 nan 0.000 0.466 10 V N -0.842 119.077 119.914 0.008 0.000 3.074 10 V HA 0.707 4.817 4.120 -0.017 0.000 0.314 10 V C -0.816 175.241 176.094 -0.061 0.000 1.117 10 V CA -0.924 61.401 62.300 0.042 0.000 1.014 10 V CB 2.080 33.970 31.823 0.113 0.000 1.057 10 V HN 0.375 nan 8.190 nan 0.000 0.438 11 V N 1.488 121.368 119.914 -0.056 0.000 2.588 11 V HA 0.794 4.904 4.120 -0.017 0.000 0.304 11 V C 0.614 176.627 176.094 -0.134 0.000 1.042 11 V CA -0.221 62.003 62.300 -0.127 0.000 0.877 11 V CB 1.506 33.274 31.823 -0.090 0.000 0.996 11 V HN 1.460 nan 8.190 nan 0.000 0.425 12 A N 3.541 126.221 122.820 -0.233 0.000 2.524 12 A HA 0.322 4.631 4.320 -0.017 0.000 0.250 12 A C 0.878 178.425 177.584 -0.063 0.000 1.078 12 A CA 0.012 51.971 52.037 -0.129 0.000 0.761 12 A CB 0.308 19.216 19.000 -0.152 0.000 1.012 12 A HN 0.821 nan 8.150 nan 0.000 0.500 13 Q N 0.858 120.614 119.800 -0.073 0.000 2.402 13 Q HA 0.228 4.557 4.340 -0.017 0.000 0.206 13 Q C -0.838 174.671 176.000 -0.817 0.000 0.919 13 Q CA 0.940 56.478 55.803 -0.441 0.000 0.923 13 Q CB 0.171 28.586 28.738 -0.539 0.000 1.048 13 Q HN 0.740 nan 8.270 nan 0.000 0.515 14 F N 0.114 120.138 119.950 0.125 0.000 2.626 14 F HA 0.435 4.951 4.527 -0.019 0.000 0.311 14 F C -2.256 173.745 175.800 0.336 0.000 1.088 14 F CA -2.693 55.389 58.000 0.136 0.000 0.949 14 F CB 1.300 40.276 39.000 -0.040 0.000 1.322 14 F HN -0.263 nan 8.300 nan 0.000 0.461 15 P HA 0.018 nan 4.420 nan 0.000 0.269 15 P C -1.487 176.026 177.300 0.355 0.000 1.215 15 P CA 0.168 63.461 63.100 0.322 0.000 0.780 15 P CB 0.803 32.612 31.700 0.181 0.000 0.898 16 Y N 2.002 122.113 120.300 -0.315 0.000 2.327 16 Y HA 0.509 5.048 4.550 -0.019 0.000 0.325 16 Y C -0.929 174.704 175.900 -0.444 0.000 0.999 16 Y CA -1.042 56.743 58.100 -0.525 0.000 1.195 16 Y CB 1.474 39.277 38.460 -1.094 0.000 1.132 16 Y HN 0.162 nan 8.280 nan 0.000 0.455 17 K N 3.612 123.616 120.400 -0.661 0.000 2.507 17 K HA 0.633 4.943 4.320 -0.017 0.000 0.252 17 K C -1.116 175.144 176.600 -0.566 0.000 0.943 17 K CA -0.476 55.504 56.287 -0.511 0.000 0.808 17 K CB 1.743 34.108 32.500 -0.225 0.000 1.142 17 K HN 0.643 nan 8.250 nan 0.000 0.426 18 S N 0.256 115.645 115.700 -0.519 0.000 2.697 18 S HA 0.470 4.930 4.470 -0.017 0.000 0.289 18 S C -0.304 174.228 174.600 -0.113 0.000 1.149 18 S CA -0.740 57.274 58.200 -0.309 0.000 0.850 18 S CB 1.368 64.364 63.200 -0.341 0.000 1.151 18 S HN 0.376 nan 8.310 nan 0.000 0.491 19 D N -0.444 119.953 120.400 -0.005 0.000 2.350 19 D HA 0.205 4.835 4.640 -0.017 0.000 0.213 19 D C -0.756 175.369 176.300 -0.293 0.000 1.031 19 D CA 0.691 54.601 54.000 -0.150 0.000 0.861 19 D CB -0.068 40.596 40.800 -0.226 0.000 0.926 19 D HN 0.512 nan 8.370 nan 0.000 0.520 20 Y N 0.649 120.941 120.300 -0.014 0.000 2.330 20 Y HA 0.149 4.688 4.550 -0.018 0.000 0.336 20 Y C 1.557 177.467 175.900 0.018 0.000 1.036 20 Y CA -0.738 57.366 58.100 0.006 0.000 1.125 20 Y CB 1.759 40.230 38.460 0.018 0.000 1.194 20 Y HN -0.289 nan 8.280 nan 0.000 0.469 21 E N 1.162 121.426 120.200 0.106 0.000 2.153 21 E HA -0.195 4.145 4.350 -0.017 0.000 0.194 21 E C 0.907 177.579 176.600 0.120 0.000 0.988 21 E CA 1.830 58.277 56.400 0.078 0.000 0.811 21 E CB 0.042 29.768 29.700 0.043 0.000 0.746 21 E HN 0.688 nan 8.360 nan 0.000 0.466 22 D N 0.734 121.225 120.400 0.151 0.000 2.350 22 D HA -0.060 4.569 4.640 -0.017 0.000 0.216 22 D C -0.324 176.107 176.300 0.218 0.000 0.968 22 D CA 0.603 54.698 54.000 0.158 0.000 0.894 22 D CB -0.253 40.611 40.800 0.106 0.000 0.909 22 D HN 0.237 nan 8.370 nan 0.000 0.520 23 D N 0.103 120.650 120.400 0.247 0.000 2.304 23 D HA 0.163 4.793 4.640 -0.017 0.000 0.247 23 D C 0.058 176.548 176.300 0.318 0.000 1.089 23 D CA -0.537 53.677 54.000 0.356 0.000 0.910 23 D CB 1.234 42.283 40.800 0.415 0.000 1.199 23 D HN -0.084 nan 8.370 nan 0.000 0.426 24 L N 2.228 123.716 121.223 0.441 0.000 2.305 24 L HA 0.263 4.593 4.340 -0.017 0.000 0.281 24 L C -0.174 176.925 176.870 0.382 0.000 1.085 24 L CA 0.108 55.185 54.840 0.395 0.000 0.813 24 L CB 0.145 42.491 42.059 0.478 0.000 1.157 24 L HN 0.276 nan 8.230 nan 0.000 0.436 25 N N 4.174 123.009 118.700 0.225 0.000 2.335 25 N HA 0.782 5.512 4.740 -0.017 0.000 0.304 25 N C -1.552 174.058 175.510 0.168 0.000 1.135 25 N CA -0.502 52.527 53.050 -0.035 0.000 0.817 25 N CB 1.728 40.148 38.487 -0.113 0.000 1.294 25 N HN 0.474 nan 8.380 nan 0.000 0.497 26 F N -1.718 118.308 119.950 0.126 0.000 2.770 26 F HA 0.456 4.970 4.527 -0.022 0.000 0.313 26 F C -1.094 174.721 175.800 0.026 0.000 1.154 26 F CA -1.230 56.788 58.000 0.030 0.000 0.923 26 F CB 0.674 39.601 39.000 -0.121 0.000 1.301 26 F HN 0.104 nan 8.300 nan 0.000 0.449 27 E N 0.915 121.254 120.200 0.232 0.000 2.280 27 E HA 0.221 4.560 4.350 -0.017 0.000 0.264 27 E C -0.730 176.000 176.600 0.217 0.000 1.064 27 E CA -0.967 55.532 56.400 0.166 0.000 0.900 27 E CB 1.454 31.195 29.700 0.068 0.000 1.123 27 E HN 0.687 nan 8.360 nan 0.000 0.418 28 K N 1.013 121.511 120.400 0.164 0.000 2.527 28 K HA -0.144 4.166 4.320 -0.017 0.000 0.278 28 K C -0.426 176.175 176.600 0.001 0.000 0.981 28 K CA 0.574 56.917 56.287 0.092 0.000 1.009 28 K CB 0.215 32.740 32.500 0.041 0.000 0.895 28 K HN 0.357 nan 8.250 nan 0.000 0.493 29 D N 0.189 120.556 120.400 -0.054 0.000 2.748 29 D HA -0.197 4.433 4.640 -0.017 0.000 0.189 29 D C -0.324 175.890 176.300 -0.143 0.000 0.982 29 D CA 1.093 55.038 54.000 -0.093 0.000 1.017 29 D CB -0.768 39.989 40.800 -0.070 0.000 1.076 29 D HN 0.657 nan 8.370 nan 0.000 0.446 30 Q N 1.749 121.434 119.800 -0.191 0.000 2.274 30 Q HA 0.156 4.485 4.340 -0.017 0.000 0.280 30 Q C -0.293 175.481 176.000 -0.377 0.000 1.047 30 Q CA 0.722 56.322 55.803 -0.338 0.000 0.907 30 Q CB 0.485 28.921 28.738 -0.503 0.000 1.171 30 Q HN 0.187 nan 8.270 nan 0.000 0.381 31 E N 3.854 123.877 120.200 -0.295 0.000 2.223 31 E HA 0.301 4.641 4.350 -0.017 0.000 0.282 31 E C -0.768 175.687 176.600 -0.241 0.000 1.046 31 E CA -0.190 56.078 56.400 -0.220 0.000 0.857 31 E CB 0.553 30.176 29.700 -0.128 0.000 1.055 31 E HN 0.607 nan 8.360 nan 0.000 0.409 32 I N 4.210 124.637 120.570 -0.239 0.000 2.646 32 I HA 0.286 4.446 4.170 -0.017 0.000 0.299 32 I C -0.550 175.487 176.117 -0.134 0.000 1.036 32 I CA -0.941 60.242 61.300 -0.194 0.000 1.074 32 I CB 1.712 39.485 38.000 -0.379 0.000 1.258 32 I HN 0.355 nan 8.210 nan 0.000 0.430 33 I N 5.747 126.257 120.570 -0.099 0.000 2.304 33 I HA 0.234 4.394 4.170 -0.017 0.000 0.291 33 I C 0.012 176.008 176.117 -0.201 0.000 1.018 33 I CA -0.631 60.584 61.300 -0.141 0.000 1.260 33 I CB 1.190 39.137 38.000 -0.087 0.000 1.390 33 I HN 0.141 nan 8.210 nan 0.000 0.475 34 V N 6.957 126.615 119.914 -0.427 0.000 2.455 34 V HA 0.131 4.241 4.120 -0.017 0.000 0.273 34 V C 1.411 177.263 176.094 -0.404 0.000 1.045 34 V CA 0.100 62.065 62.300 -0.560 0.000 0.976 34 V CB 0.933 31.946 31.823 -1.349 0.000 0.993 34 V HN 0.937 nan 8.190 nan 0.000 0.475 35 T N 0.008 114.485 114.554 -0.128 0.000 3.001 35 T HA 0.210 4.550 4.350 -0.017 0.000 0.251 35 T C 0.601 175.363 174.700 0.103 0.000 1.040 35 T CA 0.337 62.446 62.100 0.016 0.000 0.985 35 T CB 0.453 69.390 68.868 0.115 0.000 1.011 35 T HN 0.568 nan 8.240 nan 0.000 0.509 36 S N 0.321 116.110 115.700 0.149 0.000 2.543 36 S HA 0.569 5.029 4.470 -0.017 0.000 0.271 36 S C -1.362 173.350 174.600 0.187 0.000 1.148 36 S CA -0.629 57.667 58.200 0.160 0.000 0.914 36 S CB 1.854 65.144 63.200 0.151 0.000 1.096 36 S HN 0.182 nan 8.310 nan 0.000 0.471 37 V N 5.639 125.674 119.914 0.202 0.000 2.385 37 V HA 0.343 4.453 4.120 -0.017 0.000 0.269 37 V C 1.028 177.233 176.094 0.185 0.000 1.043 37 V CA -0.281 62.195 62.300 0.293 0.000 0.906 37 V CB 1.221 33.231 31.823 0.313 0.000 0.995 37 V HN 0.916 nan 8.190 nan 0.000 0.467 38 E N 3.220 123.529 120.200 0.181 0.000 2.112 38 E HA 0.018 4.357 4.350 -0.017 0.000 0.190 38 E C 0.267 176.911 176.600 0.074 0.000 0.979 38 E CA 1.103 57.564 56.400 0.103 0.000 0.814 38 E CB 0.365 30.131 29.700 0.110 0.000 0.762 38 E HN 1.049 nan 8.360 nan 0.000 0.460 39 D N -2.499 117.963 120.400 0.104 0.000 3.182 39 D HA 0.228 4.858 4.640 -0.017 0.000 0.352 39 D C 0.355 176.699 176.300 0.074 0.000 1.421 39 D CA 0.025 54.074 54.000 0.081 0.000 0.912 39 D CB -0.232 40.613 40.800 0.075 0.000 1.461 39 D HN -0.123 nan 8.370 nan 0.000 0.548 40 A N -0.852 122.003 122.820 0.058 0.000 2.121 40 A HA 0.019 4.328 4.320 -0.017 0.000 0.218 40 A C 1.364 178.929 177.584 -0.032 0.000 1.154 40 A CA 1.406 53.456 52.037 0.022 0.000 0.679 40 A CB -0.572 18.441 19.000 0.021 0.000 0.795 40 A HN 0.502 nan 8.150 nan 0.000 0.458 41 E N -3.297 116.899 120.200 -0.007 0.000 2.541 41 E HA 0.111 4.450 4.350 -0.017 0.000 0.219 41 E C -1.029 175.340 176.600 -0.385 0.000 0.922 41 E CA -0.341 55.964 56.400 -0.158 0.000 1.095 41 E CB 0.491 30.141 29.700 -0.083 0.000 1.112 41 E HN 0.670 nan 8.360 nan 0.000 0.516 42 W N -0.014 121.126 121.300 -0.268 0.000 2.819 42 W HA 0.447 5.104 4.660 -0.005 0.000 0.337 42 W C -0.672 175.655 176.519 -0.321 0.000 1.077 42 W CA -0.721 56.435 57.345 -0.315 0.000 1.226 42 W CB 0.825 30.183 29.460 -0.170 0.000 1.419 42 W HN -0.138 nan 8.180 nan 0.000 0.502 43 Y N 1.559 121.720 120.300 -0.233 0.000 2.534 43 Y HA 0.580 5.121 4.550 -0.015 0.000 0.329 43 Y C -0.476 175.279 175.900 -0.242 0.000 1.154 43 Y CA -2.174 55.721 58.100 -0.342 0.000 1.192 43 Y CB 1.109 39.136 38.460 -0.722 0.000 1.275 43 Y HN 0.254 nan 8.280 nan 0.000 0.491 44 F N 0.728 120.686 119.950 0.013 0.000 2.507 44 F HA 0.816 5.332 4.527 -0.018 0.000 0.325 44 F C -0.089 175.793 175.800 0.137 0.000 1.116 44 F CA -0.380 57.677 58.000 0.094 0.000 0.930 44 F CB 1.355 40.400 39.000 0.075 0.000 1.146 44 F HN 0.538 nan 8.300 nan 0.000 0.447 45 G N 4.260 112.868 108.800 -0.320 0.000 2.561 45 G HA2 0.546 4.496 3.960 -0.017 0.000 0.310 45 G HA3 0.546 4.496 3.960 -0.017 0.000 0.310 45 G C -2.014 172.715 174.900 -0.285 0.000 1.292 45 G CA -0.675 44.300 45.100 -0.209 0.000 0.811 45 G HN 0.808 nan 8.290 nan 0.000 0.482 46 E N -1.876 118.239 120.200 -0.141 0.000 2.445 46 E HA 0.708 5.047 4.350 -0.017 0.000 0.279 46 E C -1.701 174.897 176.600 -0.004 0.000 1.018 46 E CA -1.118 55.192 56.400 -0.149 0.000 0.816 46 E CB 2.338 31.937 29.700 -0.168 0.000 1.356 46 E HN 1.193 nan 8.360 nan 0.000 0.462 47 Y N -1.765 118.477 120.300 -0.096 0.000 2.689 47 Y HA 0.440 4.980 4.550 -0.017 0.000 0.333 47 Y C -1.480 174.393 175.900 -0.045 0.000 1.208 47 Y CA -1.218 56.834 58.100 -0.080 0.000 1.055 47 Y CB 1.248 39.648 38.460 -0.099 0.000 1.304 47 Y HN 0.492 nan 8.280 nan 0.000 0.455 48 Q N 2.424 122.304 119.800 0.133 0.000 2.257 48 Q HA 0.258 4.587 4.340 -0.017 0.000 0.255 48 Q C -0.839 175.248 176.000 0.145 0.000 0.920 48 Q CA -0.973 54.858 55.803 0.047 0.000 0.927 48 Q CB 1.545 30.308 28.738 0.042 0.000 1.229 48 Q HN 0.740 nan 8.270 nan 0.000 0.433 49 D N 0.561 120.992 120.400 0.051 0.000 2.414 49 D HA 0.044 4.673 4.640 -0.017 0.000 0.259 49 D C 0.514 176.858 176.300 0.074 0.000 1.269 49 D CA -0.285 53.777 54.000 0.104 0.000 1.028 49 D CB 0.414 41.240 40.800 0.044 0.000 1.093 49 D HN 0.324 nan 8.370 nan 0.000 0.545 50 S N -0.612 115.128 115.700 0.066 0.000 2.380 50 S HA -0.269 4.191 4.470 -0.017 0.000 0.229 50 S C 1.271 175.888 174.600 0.028 0.000 1.050 50 S CA 1.881 60.107 58.200 0.043 0.000 1.100 50 S CB -0.653 62.569 63.200 0.036 0.000 0.984 50 S HN 0.659 nan 8.310 nan 0.000 0.434 51 N N 0.375 119.088 118.700 0.021 0.000 2.389 51 N HA 0.256 4.985 4.740 -0.017 0.000 0.237 51 N C 0.755 176.270 175.510 0.010 0.000 1.148 51 N CA 0.590 53.648 53.050 0.013 0.000 0.854 51 N CB -0.183 38.310 38.487 0.010 0.000 1.115 51 N HN 0.456 nan 8.380 nan 0.000 0.492 52 G N -0.298 108.510 108.800 0.013 0.000 2.184 52 G HA2 -0.255 3.694 3.960 -0.017 0.000 0.264 52 G HA3 -0.255 3.694 3.960 -0.017 0.000 0.264 52 G C -0.408 174.490 174.900 -0.004 0.000 0.975 52 G CA 0.084 45.189 45.100 0.009 0.000 0.642 52 G HN 0.427 nan 8.290 nan 0.000 0.536 53 D N 0.362 120.755 120.400 -0.011 0.000 2.382 53 D HA 0.367 4.997 4.640 -0.017 0.000 0.245 53 D C 0.831 177.095 176.300 -0.060 0.000 1.120 53 D CA -0.070 53.913 54.000 -0.029 0.000 0.890 53 D CB 1.871 42.654 40.800 -0.028 0.000 1.201 53 D HN 0.100 nan 8.370 nan 0.000 0.433 54 V N 3.620 123.494 119.914 -0.066 0.000 2.508 54 V HA 0.083 4.193 4.120 -0.017 0.000 0.281 54 V C 0.496 176.494 176.094 -0.160 0.000 1.041 54 V CA -0.387 61.848 62.300 -0.108 0.000 1.016 54 V CB 0.680 32.463 31.823 -0.067 0.000 0.984 54 V HN 0.315 nan 8.190 nan 0.000 0.478 55 I N 5.669 126.053 120.570 -0.310 0.000 2.339 55 I HA 0.537 4.697 4.170 -0.017 0.000 0.290 55 I C 0.182 176.087 176.117 -0.354 0.000 0.994 55 I CA -0.285 60.797 61.300 -0.364 0.000 1.191 55 I CB 1.389 39.005 38.000 -0.640 0.000 1.343 55 I HN 0.894 nan 8.210 nan 0.000 0.458 56 E N 4.986 125.069 120.200 -0.196 0.000 2.416 56 E HA 0.882 5.221 4.350 -0.017 0.000 0.273 56 E C -0.665 175.870 176.600 -0.108 0.000 0.935 56 E CA -0.907 55.355 56.400 -0.231 0.000 0.784 56 E CB 3.100 32.641 29.700 -0.266 0.000 1.301 56 E HN 0.693 nan 8.360 nan 0.000 0.454 57 G N 0.543 109.197 108.800 -0.244 0.000 2.341 57 G HA2 0.285 4.235 3.960 -0.017 0.000 0.293 57 G HA3 0.285 4.235 3.960 -0.017 0.000 0.293 57 G C -1.138 173.931 174.900 0.281 0.000 1.298 57 G CA -0.521 44.666 45.100 0.145 0.000 0.868 57 G HN 0.878 nan 8.290 nan 0.000 0.540 58 I N -1.321 119.536 120.570 0.479 0.000 2.566 58 I HA 0.964 5.124 4.170 -0.017 0.000 0.303 58 I C -0.282 176.270 176.117 0.726 0.000 0.983 58 I CA -1.071 60.540 61.300 0.518 0.000 1.235 58 I CB 1.587 39.801 38.000 0.357 0.000 1.386 58 I HN 0.883 nan 8.210 nan 0.000 0.494 59 F N 1.620 121.887 119.950 0.529 0.000 2.719 59 F HA 0.748 5.262 4.527 -0.022 0.000 0.309 59 F C -3.217 172.430 175.800 -0.256 0.000 1.138 59 F CA -2.667 55.413 58.000 0.134 0.000 0.943 59 F CB 0.557 39.691 39.000 0.223 0.000 1.304 59 F HN 0.182 nan 8.300 nan 0.000 0.445 60 P HA 0.239 nan 4.420 nan 0.000 0.271 60 P C -0.061 177.035 177.300 -0.340 0.000 1.216 60 P CA -0.297 62.256 63.100 -0.912 0.000 0.771 60 P CB 1.150 32.311 31.700 -0.899 0.000 0.864 61 K N 1.398 121.477 120.400 -0.534 0.000 2.103 61 K HA -0.140 4.169 4.320 -0.017 0.000 0.207 61 K C 1.780 178.375 176.600 -0.008 0.000 1.048 61 K CA 2.060 58.085 56.287 -0.437 0.000 0.930 61 K CB -0.475 31.607 32.500 -0.697 0.000 0.716 61 K HN 0.543 nan 8.250 nan 0.000 0.444 62 S N 0.194 115.890 115.700 -0.005 0.000 2.547 62 S HA -0.073 4.387 4.470 -0.017 0.000 0.235 62 S C 1.396 176.143 174.600 0.245 0.000 0.980 62 S CA 0.613 58.873 58.200 0.100 0.000 0.941 62 S CB -0.291 62.929 63.200 0.033 0.000 0.763 62 S HN 0.131 nan 8.310 nan 0.000 0.532 63 F N 2.056 122.089 119.950 0.139 0.000 2.765 63 F HA 0.389 4.917 4.527 0.002 0.000 0.302 63 F C 0.853 176.855 175.800 0.336 0.000 1.111 63 F CA -0.570 57.635 58.000 0.341 0.000 1.359 63 F CB 0.443 39.638 39.000 0.325 0.000 1.097 63 F HN 0.211 nan 8.300 nan 0.000 0.577 64 V N -2.757 117.391 119.914 0.390 0.000 3.130 64 V HA 0.965 5.074 4.120 -0.017 0.000 0.310 64 V C -0.810 175.405 176.094 0.201 0.000 1.158 64 V CA -1.371 61.083 62.300 0.256 0.000 1.029 64 V CB 1.353 33.367 31.823 0.318 0.000 1.057 64 V HN -0.104 nan 8.190 nan 0.000 0.436 65 A N 1.577 124.472 122.820 0.125 0.000 2.371 65 A HA 0.835 5.145 4.320 -0.017 0.000 0.311 65 A C -0.546 177.108 177.584 0.117 0.000 1.068 65 A CA -0.749 51.351 52.037 0.106 0.000 0.744 65 A CB 1.728 20.750 19.000 0.036 0.000 1.239 65 A HN 1.436 nan 8.150 nan 0.000 0.435 66 V N 2.720 122.714 119.914 0.133 0.000 2.585 66 V HA 0.382 4.492 4.120 -0.017 0.000 0.296 66 V C 0.440 176.575 176.094 0.069 0.000 1.035 66 V CA 0.797 63.176 62.300 0.132 0.000 1.084 66 V CB 0.067 31.920 31.823 0.050 0.000 0.953 66 V HN 1.034 nan 8.190 nan 0.000 0.483 67 Q N 0.000 119.849 119.800 0.082 0.000 0.000 67 Q HA 0.000 4.330 4.340 -0.017 0.000 0.000 67 Q CA 0.000 55.829 55.803 0.044 0.000 0.000 67 Q CB 0.000 28.747 28.738 0.015 0.000 0.000 67 Q HN 0.000 nan 8.270 nan 0.000 0.000