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 2iim_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSPLQDNLVI ALHSYEPSHD GDLGFEKGEQ LRILEQSGEW WKAQSLTTGQ DATA SEQUENCE EGFIPFNFVA KA 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 58 G C 0.000 174.894 174.900 -0.010 0.000 0.946 58 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 59 S N -0.204 115.490 115.700 -0.010 0.000 2.617 59 S HA 0.468 4.941 4.470 0.004 0.000 0.259 59 S C -1.411 173.180 174.600 -0.015 0.000 1.301 59 S CA -0.131 58.062 58.200 -0.011 0.000 0.984 59 S CB 1.514 64.708 63.200 -0.010 0.000 0.954 59 S HN 0.250 nan 8.310 nan 0.000 0.572 60 P HA 0.086 nan 4.420 nan 0.000 0.228 60 P C 0.979 178.264 177.300 -0.024 0.000 1.151 60 P CA 0.719 63.806 63.100 -0.022 0.000 0.770 60 P CB -0.112 31.576 31.700 -0.021 0.000 0.786 61 L N -1.330 119.881 121.223 -0.019 0.000 2.395 61 L HA -0.023 4.319 4.340 0.004 0.000 0.218 61 L C 1.506 178.364 176.870 -0.020 0.000 1.130 61 L CA 0.242 55.071 54.840 -0.019 0.000 0.826 61 L CB -0.758 41.293 42.059 -0.013 0.000 0.941 61 L HN 0.090 nan 8.230 nan 0.000 0.451 62 Q N 1.218 121.007 119.800 -0.019 0.000 2.283 62 Q HA -0.159 4.183 4.340 0.004 0.000 0.301 62 Q C -0.014 175.971 176.000 -0.025 0.000 1.063 62 Q CA 0.397 56.190 55.803 -0.018 0.000 0.952 62 Q CB 0.385 29.113 28.738 -0.016 0.000 1.166 62 Q HN 0.195 nan 8.270 nan 0.000 0.381 63 D N 2.640 123.029 120.400 -0.019 0.000 3.077 63 D HA -0.231 4.411 4.640 0.004 0.000 0.217 63 D C -0.580 175.697 176.300 -0.038 0.000 1.162 63 D CA 1.775 55.761 54.000 -0.022 0.000 0.943 63 D CB -1.120 39.664 40.800 -0.026 0.000 1.122 63 D HN 0.776 nan 8.370 nan 0.000 0.413 64 N N -0.454 118.224 118.700 -0.037 0.000 2.291 64 N HA 0.258 5.000 4.740 0.004 0.000 0.244 64 N C -0.322 175.177 175.510 -0.019 0.000 1.216 64 N CA -0.122 52.899 53.050 -0.048 0.000 0.879 64 N CB 0.955 39.408 38.487 -0.057 0.000 1.167 64 N HN 0.090 nan 8.380 nan 0.000 0.515 65 L N 1.453 122.675 121.223 -0.001 0.000 2.341 65 L HA 0.672 5.014 4.340 0.004 0.000 0.278 65 L C -0.388 176.499 176.870 0.028 0.000 1.005 65 L CA -1.154 53.691 54.840 0.008 0.000 0.818 65 L CB 1.682 43.743 42.059 0.002 0.000 1.259 65 L HN -0.158 nan 8.230 nan 0.000 0.418 66 V N 0.543 120.473 119.914 0.026 0.000 3.040 66 V HA 0.639 4.762 4.120 0.004 0.000 0.312 66 V C -0.736 175.349 176.094 -0.016 0.000 1.115 66 V CA -0.745 61.572 62.300 0.029 0.000 0.998 66 V CB 2.658 34.522 31.823 0.069 0.000 1.042 66 V HN 0.459 nan 8.190 nan 0.000 0.433 67 I N 2.189 122.749 120.570 -0.016 0.000 2.474 67 I HA 0.672 4.844 4.170 0.004 0.000 0.294 67 I C 0.675 176.769 176.117 -0.037 0.000 1.005 67 I CA -0.586 60.699 61.300 -0.024 0.000 1.113 67 I CB 1.556 39.556 38.000 -0.001 0.000 1.289 67 I HN 1.026 nan 8.210 nan 0.000 0.436 68 A N 6.483 129.279 122.820 -0.041 0.000 2.454 68 A HA 0.391 4.713 4.320 0.004 0.000 0.260 68 A C 0.979 178.626 177.584 0.105 0.000 1.106 68 A CA -0.131 51.928 52.037 0.035 0.000 0.780 68 A CB 0.234 19.334 19.000 0.167 0.000 1.044 68 A HN 0.824 nan 8.150 nan 0.000 0.498 69 L N 1.757 123.046 121.223 0.110 0.000 2.341 69 L HA 0.114 4.457 4.340 0.004 0.000 0.214 69 L C 1.012 177.959 176.870 0.130 0.000 1.115 69 L CA 0.609 55.491 54.840 0.070 0.000 0.820 69 L CB -0.176 41.877 42.059 -0.010 0.000 0.944 69 L HN 0.828 nan 8.230 nan 0.000 0.452 70 H N -0.561 118.580 119.070 0.119 0.000 3.046 70 H HA 0.221 4.779 4.556 0.003 0.000 0.363 70 H C -0.789 174.742 175.328 0.339 0.000 1.203 70 H CA -0.739 55.382 56.048 0.122 0.000 1.169 70 H CB 2.097 31.801 29.762 -0.096 0.000 1.851 70 H HN -0.011 nan 8.280 nan 0.000 0.546 71 S N 2.543 118.368 115.700 0.209 0.000 2.584 71 S HA 0.212 4.685 4.470 0.004 0.000 0.270 71 S C -0.536 174.258 174.600 0.322 0.000 1.346 71 S CA -0.326 58.004 58.200 0.216 0.000 1.018 71 S CB 1.044 64.264 63.200 0.034 0.000 0.899 71 S HN 0.495 nan 8.310 nan 0.000 0.542 72 Y N 0.005 120.068 120.300 -0.396 0.000 2.433 72 Y HA 0.450 5.003 4.550 0.005 0.000 0.337 72 Y C -1.056 174.584 175.900 -0.432 0.000 1.026 72 Y CA -0.914 56.835 58.100 -0.585 0.000 1.037 72 Y CB 1.718 39.379 38.460 -1.330 0.000 1.245 72 Y HN 0.883 nan 8.280 nan 0.000 0.443 73 E N 7.941 127.560 120.200 -0.969 0.000 2.145 73 E HA 0.367 4.719 4.350 0.004 0.000 0.270 73 E C -2.542 173.470 176.600 -0.980 0.000 0.906 73 E CA -2.210 53.757 56.400 -0.721 0.000 0.761 73 E CB 1.645 31.134 29.700 -0.352 0.000 1.116 73 E HN 0.380 nan 8.360 nan 0.000 0.408 74 P HA 0.075 nan 4.420 nan 0.000 0.276 74 P C -0.249 176.967 177.300 -0.140 0.000 1.244 74 P CA -0.417 62.494 63.100 -0.315 0.000 0.801 74 P CB 1.031 32.705 31.700 -0.043 0.000 1.006 75 S N -1.436 114.268 115.700 0.006 0.000 3.073 75 S HA 0.185 4.657 4.470 0.004 0.000 0.252 75 S C -0.190 174.477 174.600 0.112 0.000 0.953 75 S CA -0.410 57.810 58.200 0.033 0.000 1.105 75 S CB -0.861 62.349 63.200 0.017 0.000 1.070 75 S HN 0.787 nan 8.310 nan 0.000 0.574 76 H N 0.499 119.558 119.070 -0.017 0.000 3.128 76 H HA 0.268 4.828 4.556 0.006 0.000 0.336 76 H C -1.832 173.485 175.328 -0.019 0.000 1.026 76 H CA -0.611 55.412 56.048 -0.042 0.000 1.376 76 H CB 1.073 30.773 29.762 -0.103 0.000 1.882 76 H HN 0.088 nan 8.280 nan 0.000 0.479 77 D N 2.787 123.173 120.400 -0.023 0.000 2.533 77 D HA 0.156 4.799 4.640 0.004 0.000 0.236 77 D C 1.455 177.588 176.300 -0.277 0.000 1.137 77 D CA 2.419 56.355 54.000 -0.105 0.000 0.867 77 D CB 0.792 41.575 40.800 -0.029 0.000 1.170 77 D HN 0.937 nan 8.370 nan 0.000 0.474 78 G N 2.132 110.859 108.800 -0.122 0.000 2.217 78 G HA2 -0.236 3.727 3.960 0.004 0.000 0.246 78 G HA3 -0.236 3.727 3.960 0.004 0.000 0.246 78 G C -0.004 174.927 174.900 0.051 0.000 0.990 78 G CA -0.107 44.967 45.100 -0.044 0.000 0.627 78 G HN 0.529 nan 8.290 nan 0.000 0.522 79 D N 0.114 120.508 120.400 -0.010 0.000 2.264 79 D HA 0.574 5.216 4.640 0.004 0.000 0.249 79 D C 0.085 176.522 176.300 0.228 0.000 1.070 79 D CA -0.286 53.830 54.000 0.194 0.000 0.912 79 D CB 1.912 42.842 40.800 0.216 0.000 1.193 79 D HN 0.259 nan 8.370 nan 0.000 0.427 80 L N 1.543 122.967 121.223 0.334 0.000 2.296 80 L HA 0.576 4.919 4.340 0.004 0.000 0.286 80 L C 0.325 177.424 176.870 0.382 0.000 1.023 80 L CA -0.256 54.762 54.840 0.296 0.000 0.812 80 L CB 1.345 43.573 42.059 0.281 0.000 1.223 80 L HN 0.359 nan 8.230 nan 0.000 0.421 81 G N 3.632 112.543 108.800 0.185 0.000 2.528 81 G HA2 0.598 4.560 3.960 0.004 0.000 0.289 81 G HA3 0.598 4.560 3.960 0.004 0.000 0.289 81 G C -1.191 173.807 174.900 0.163 0.000 1.192 81 G CA -0.284 44.810 45.100 -0.010 0.000 0.921 81 G HN 0.738 nan 8.290 nan 0.000 0.512 82 F N -2.568 117.459 119.950 0.128 0.000 2.770 82 F HA 0.549 5.077 4.527 0.002 0.000 0.313 82 F C -0.685 175.179 175.800 0.107 0.000 1.154 82 F CA -1.439 56.627 58.000 0.109 0.000 0.923 82 F CB 0.937 40.010 39.000 0.122 0.000 1.301 82 F HN 0.458 nan 8.300 nan 0.000 0.449 83 E N 0.918 121.301 120.200 0.304 0.000 2.318 83 E HA 0.226 4.578 4.350 0.004 0.000 0.265 83 E C -0.877 175.884 176.600 0.269 0.000 1.069 83 E CA -1.199 55.320 56.400 0.198 0.000 0.893 83 E CB 1.408 31.178 29.700 0.116 0.000 1.076 83 E HN 0.575 nan 8.360 nan 0.000 0.414 84 K N 0.427 120.926 120.400 0.166 0.000 2.484 84 K HA -0.016 4.306 4.320 0.004 0.000 0.280 84 K C 0.719 177.380 176.600 0.102 0.000 1.013 84 K CA 1.158 57.526 56.287 0.135 0.000 1.029 84 K CB -0.010 32.505 32.500 0.025 0.000 0.902 84 K HN 0.747 nan 8.250 nan 0.000 0.481 85 G N 2.654 111.509 108.800 0.093 0.000 2.199 85 G HA2 -0.319 3.643 3.960 0.004 0.000 0.254 85 G HA3 -0.319 3.643 3.960 0.004 0.000 0.254 85 G C 0.028 174.961 174.900 0.054 0.000 0.982 85 G CA 0.392 45.525 45.100 0.056 0.000 0.632 85 G HN 0.728 nan 8.290 nan 0.000 0.529 86 E N 0.727 120.977 120.200 0.084 0.000 2.413 86 E HA 0.399 4.751 4.350 0.004 0.000 0.263 86 E C 0.402 177.003 176.600 0.003 0.000 1.015 86 E CA -0.129 56.309 56.400 0.063 0.000 0.916 86 E CB 0.273 30.050 29.700 0.129 0.000 0.947 86 E HN 0.453 nan 8.360 nan 0.000 0.440 87 Q N 3.596 123.395 119.800 -0.001 0.000 2.256 87 Q HA 0.425 4.767 4.340 0.004 0.000 0.257 87 Q C -1.504 174.477 176.000 -0.032 0.000 0.936 87 Q CA -0.730 55.061 55.803 -0.021 0.000 0.903 87 Q CB 0.773 29.508 28.738 -0.004 0.000 1.263 87 Q HN 0.456 nan 8.270 nan 0.000 0.440 88 L N 2.375 123.566 121.223 -0.053 0.000 2.354 88 L HA 0.582 4.925 4.340 0.004 0.000 0.264 88 L C -0.505 176.352 176.870 -0.021 0.000 1.008 88 L CA -0.680 54.131 54.840 -0.048 0.000 0.819 88 L CB 1.917 43.915 42.059 -0.103 0.000 1.339 88 L HN 0.540 nan 8.230 nan 0.000 0.420 89 R N 2.130 122.622 120.500 -0.013 0.000 2.265 89 R HA 0.538 4.881 4.340 0.004 0.000 0.319 89 R C -0.969 175.326 176.300 -0.009 0.000 1.006 89 R CA -0.675 55.418 56.100 -0.012 0.000 0.880 89 R CB 0.716 31.006 30.300 -0.016 0.000 1.077 89 R HN 0.453 nan 8.270 nan 0.000 0.454 90 I N 7.096 127.659 120.570 -0.012 0.000 2.371 90 I HA 0.044 4.217 4.170 0.004 0.000 0.290 90 I C 1.065 177.141 176.117 -0.067 0.000 1.028 90 I CA -0.091 61.194 61.300 -0.024 0.000 1.345 90 I CB 1.248 39.211 38.000 -0.061 0.000 1.407 90 I HN 0.805 nan 8.210 nan 0.000 0.501 91 L N 4.697 125.881 121.223 -0.066 0.000 2.316 91 L HA 0.223 4.566 4.340 0.004 0.000 0.207 91 L C 0.275 177.094 176.870 -0.084 0.000 1.070 91 L CA 0.520 55.316 54.840 -0.073 0.000 0.820 91 L CB 0.114 42.128 42.059 -0.074 0.000 0.992 91 L HN 0.578 nan 8.230 nan 0.000 0.466 92 E N 0.367 120.513 120.200 -0.090 0.000 2.308 92 E HA 0.256 4.608 4.350 0.004 0.000 0.275 92 E C -1.134 175.337 176.600 -0.215 0.000 0.890 92 E CA -0.347 55.998 56.400 -0.091 0.000 0.754 92 E CB 1.651 31.367 29.700 0.026 0.000 1.207 92 E HN 0.098 nan 8.360 nan 0.000 0.426 93 Q N 0.864 120.419 119.800 -0.408 0.000 2.719 93 Q HA 0.376 4.718 4.340 0.004 0.000 0.376 93 Q C -0.729 174.980 176.000 -0.486 0.000 0.856 93 Q CA -0.412 54.788 55.803 -1.004 0.000 1.038 93 Q CB 1.295 29.082 28.738 -1.584 0.000 1.418 93 Q HN 0.189 nan 8.270 nan 0.000 0.395 94 S N 0.227 115.867 115.700 -0.101 0.000 2.482 94 S HA 0.810 5.283 4.470 0.004 0.000 0.303 94 S C 0.483 175.198 174.600 0.191 0.000 1.091 94 S CA 0.671 58.895 58.200 0.041 0.000 1.057 94 S CB 1.161 64.380 63.200 0.032 0.000 1.031 94 S HN 0.883 nan 8.310 nan 0.000 0.485 95 G N 3.725 112.610 108.800 0.143 0.000 2.645 95 G HA2 -0.186 3.776 3.960 0.004 0.000 0.239 95 G HA3 -0.186 3.776 3.960 0.004 0.000 0.239 95 G C 0.092 175.051 174.900 0.098 0.000 1.331 95 G CA 0.338 45.511 45.100 0.122 0.000 0.890 95 G HN 0.725 nan 8.290 nan 0.000 0.572 96 E N -0.726 119.503 120.200 0.048 0.000 2.474 96 E HA 0.164 4.516 4.350 0.004 0.000 0.195 96 E C -0.258 176.269 176.600 -0.121 0.000 1.039 96 E CA 0.101 56.405 56.400 -0.160 0.000 0.881 96 E CB 0.422 30.108 29.700 -0.022 0.000 0.970 96 E HN 0.373 nan 8.360 nan 0.000 0.486 97 W N 0.743 122.141 121.300 0.163 0.000 2.362 97 W HA 0.268 4.930 4.660 0.002 0.000 0.316 97 W C -0.738 176.114 176.519 0.554 0.000 1.024 97 W CA -0.850 56.645 57.345 0.250 0.000 1.270 97 W CB 0.754 30.319 29.460 0.175 0.000 1.273 97 W HN -0.044 nan 8.180 nan 0.000 0.424 98 W N 3.474 125.023 121.300 0.415 0.000 2.496 98 W HA 0.405 5.066 4.660 0.002 0.000 0.327 98 W C 0.234 176.882 176.519 0.214 0.000 1.086 98 W CA -2.297 55.219 57.345 0.284 0.000 1.222 98 W CB 0.866 30.414 29.460 0.147 0.000 1.304 98 W HN 0.088 nan 8.180 nan 0.000 0.547 99 K N 2.183 122.705 120.400 0.203 0.000 2.339 99 K HA 0.572 4.894 4.320 0.004 0.000 0.286 99 K C -0.368 176.181 176.600 -0.085 0.000 1.050 99 K CA 0.074 56.182 56.287 -0.297 0.000 0.956 99 K CB 0.429 32.661 32.500 -0.447 0.000 0.990 99 K HN 0.557 nan 8.250 nan 0.000 0.475 100 A N 3.638 126.404 122.820 -0.090 0.000 2.532 100 A HA 0.392 4.714 4.320 0.004 0.000 0.290 100 A C -1.656 175.909 177.584 -0.032 0.000 1.143 100 A CA -0.744 51.284 52.037 -0.016 0.000 0.728 100 A CB 1.798 20.826 19.000 0.048 0.000 1.317 100 A HN 0.715 nan 8.150 nan 0.000 0.414 101 Q N 0.660 120.450 119.800 -0.016 0.000 2.310 101 Q HA 0.528 4.871 4.340 0.004 0.000 0.270 101 Q C -0.741 175.262 176.000 0.006 0.000 1.025 101 Q CA -0.372 55.426 55.803 -0.007 0.000 0.772 101 Q CB 1.694 30.423 28.738 -0.015 0.000 1.253 101 Q HN 0.877 nan 8.270 nan 0.000 0.450 102 S N 4.078 119.794 115.700 0.027 0.000 2.533 102 S HA 0.156 4.629 4.470 0.004 0.000 0.282 102 S C 0.865 175.478 174.600 0.021 0.000 1.304 102 S CA -0.314 57.906 58.200 0.033 0.000 1.063 102 S CB 0.295 63.536 63.200 0.068 0.000 0.881 102 S HN 0.766 nan 8.310 nan 0.000 0.493 103 L N 4.531 125.763 121.223 0.014 0.000 2.612 103 L HA 0.066 4.408 4.340 0.004 0.000 0.230 103 L C 1.868 178.750 176.870 0.020 0.000 1.140 103 L CA 0.184 55.032 54.840 0.012 0.000 0.896 103 L CB -0.652 41.411 42.059 0.006 0.000 1.065 103 L HN 0.669 nan 8.230 nan 0.000 0.447 104 T N -1.345 113.228 114.554 0.031 0.000 2.925 104 T HA -0.076 4.276 4.350 0.004 0.000 0.245 104 T C 1.903 176.623 174.700 0.033 0.000 1.025 104 T CA 1.711 63.832 62.100 0.035 0.000 1.149 104 T CB 0.115 69.013 68.868 0.049 0.000 0.866 104 T HN 0.433 nan 8.240 nan 0.000 0.437 105 T N -1.646 112.932 114.554 0.039 0.000 2.990 105 T HA 0.426 4.779 4.350 0.004 0.000 0.250 105 T C 1.875 176.591 174.700 0.027 0.000 1.041 105 T CA 0.951 63.071 62.100 0.035 0.000 1.010 105 T CB 0.176 69.070 68.868 0.044 0.000 1.003 105 T HN 0.506 nan 8.240 nan 0.000 0.499 106 G N 1.312 110.127 108.800 0.025 0.000 2.212 106 G HA2 -0.251 3.711 3.960 0.004 0.000 0.266 106 G HA3 -0.251 3.711 3.960 0.004 0.000 0.266 106 G C 0.100 175.011 174.900 0.018 0.000 0.978 106 G CA 0.175 45.285 45.100 0.017 0.000 0.632 106 G HN 0.647 nan 8.290 nan 0.000 0.537 107 Q N 0.852 120.669 119.800 0.029 0.000 2.394 107 Q HA 0.493 4.836 4.340 0.004 0.000 0.248 107 Q C 0.408 176.424 176.000 0.026 0.000 0.992 107 Q CA 0.374 56.194 55.803 0.029 0.000 0.888 107 Q CB 0.818 29.581 28.738 0.041 0.000 1.257 107 Q HN 0.714 nan 8.270 nan 0.000 0.462 108 E N -0.509 119.697 120.200 0.010 0.000 2.244 108 E HA 0.794 5.147 4.350 0.004 0.000 0.266 108 E C -0.375 176.212 176.600 -0.022 0.000 0.914 108 E CA -0.771 55.618 56.400 -0.019 0.000 0.794 108 E CB 2.016 31.687 29.700 -0.049 0.000 1.210 108 E HN 0.734 nan 8.360 nan 0.000 0.414 109 G N 0.796 109.555 108.800 -0.069 0.000 2.317 109 G HA2 0.255 4.217 3.960 0.004 0.000 0.293 109 G HA3 0.255 4.217 3.960 0.004 0.000 0.293 109 G C -1.796 173.028 174.900 -0.127 0.000 1.287 109 G CA -1.017 44.033 45.100 -0.083 0.000 0.850 109 G HN 0.276 nan 8.290 nan 0.000 0.515 110 F N 0.825 120.892 119.950 0.196 0.000 2.394 110 F HA 0.681 5.209 4.527 0.002 0.000 0.340 110 F C 1.083 177.185 175.800 0.504 0.000 1.105 110 F CA -0.385 57.815 58.000 0.333 0.000 1.124 110 F CB 1.518 40.687 39.000 0.281 0.000 1.145 110 F HN 0.509 nan 8.300 nan 0.000 0.505 111 I N 1.590 122.527 120.570 0.612 0.000 2.646 111 I HA 0.628 4.800 4.170 0.004 0.000 0.299 111 I C -2.833 173.168 176.117 -0.193 0.000 1.036 111 I CA -2.856 58.630 61.300 0.309 0.000 1.074 111 I CB 2.434 40.581 38.000 0.245 0.000 1.258 111 I HN 0.211 nan 8.210 nan 0.000 0.430 112 P HA 0.103 nan 4.420 nan 0.000 0.282 112 P C 0.321 177.211 177.300 -0.682 0.000 1.274 112 P CA -0.208 62.141 63.100 -1.252 0.000 0.770 112 P CB 0.543 31.306 31.700 -1.562 0.000 0.867 113 F N 4.083 123.508 119.950 -0.876 0.000 2.293 113 F HA -0.087 4.442 4.527 0.003 0.000 0.300 113 F C 1.220 176.651 175.800 -0.614 0.000 1.086 113 F CA 1.045 58.397 58.000 -1.080 0.000 1.375 113 F CB -1.731 36.186 39.000 -1.804 0.000 1.045 113 F HN 0.116 nan 8.300 nan 0.000 0.516 114 N N -0.588 117.228 118.700 -1.474 0.000 2.512 114 N HA -0.060 4.683 4.740 0.004 0.000 0.183 114 N C 0.932 176.150 175.510 -0.487 0.000 1.073 114 N CA 0.649 53.043 53.050 -1.093 0.000 0.911 114 N CB -0.360 37.567 38.487 -0.933 0.000 0.964 114 N HN 0.223 nan 8.380 nan 0.000 0.447 115 F N 0.116 119.782 119.950 -0.474 0.000 2.811 115 F HA 0.109 4.640 4.527 0.006 0.000 0.301 115 F C 0.882 176.621 175.800 -0.102 0.000 1.151 115 F CA -0.146 57.751 58.000 -0.172 0.000 1.412 115 F CB -0.142 38.871 39.000 0.023 0.000 1.113 115 F HN -0.176 nan 8.300 nan 0.000 0.579 116 V N -2.792 117.072 119.914 -0.084 0.000 3.102 116 V HA 0.967 5.089 4.120 0.004 0.000 0.312 116 V C -0.732 175.316 176.094 -0.077 0.000 1.135 116 V CA -1.308 60.939 62.300 -0.088 0.000 1.022 116 V CB 1.397 33.134 31.823 -0.142 0.000 1.056 116 V HN -0.097 nan 8.190 nan 0.000 0.436 117 A N 1.769 124.579 122.820 -0.017 0.000 2.414 117 A HA 0.727 5.050 4.320 0.004 0.000 0.306 117 A C -0.404 177.215 177.584 0.059 0.000 1.054 117 A CA -0.957 51.093 52.037 0.022 0.000 0.724 117 A CB 1.459 20.460 19.000 0.002 0.000 1.267 117 A HN 0.896 nan 8.150 nan 0.000 0.418 118 K N 0.624 121.083 120.400 0.098 0.000 2.401 118 K HA 0.482 4.805 4.320 0.004 0.000 0.278 118 K C 0.166 176.794 176.600 0.048 0.000 1.018 118 K CA 0.483 56.822 56.287 0.087 0.000 0.981 118 K CB 1.075 33.635 32.500 0.100 0.000 0.933 118 K HN 0.859 nan 8.250 nan 0.000 0.477 119 A N 0.000 122.841 122.820 0.035 0.000 0.000 119 A HA 0.000 4.322 4.320 0.004 0.000 0.000 119 A CA 0.000 52.050 52.037 0.022 0.000 0.000 119 A CB 0.000 19.009 19.000 0.016 0.000 0.000 119 A HN 0.000 nan 8.150 nan 0.000 0.000