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 2f44_1_C DATA FIRST_RESID 2 DATA SEQUENCE LQLWSKFDVG DWLESIHLGE HRDRFEDHEI EGAHLPALTK EDFVELGVTR DATA SEQUENCE VGHRENIERA LR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.655 176.870 -0.358 0.000 1.165 2 L CA 0.000 54.403 54.840 -0.729 0.000 0.813 2 L CB 0.000 41.713 42.059 -0.576 0.000 0.961 3 Q N 1.238 120.909 119.800 -0.215 0.000 2.458 3 Q HA -0.109 4.231 4.340 -0.000 0.000 0.215 3 Q C 1.479 177.450 176.000 -0.048 0.000 0.989 3 Q CA 1.389 57.124 55.803 -0.113 0.000 0.895 3 Q CB -0.018 28.668 28.738 -0.086 0.000 0.934 3 Q HN 0.568 nan 8.270 nan 0.000 0.475 4 L N -1.711 119.504 121.223 -0.012 0.000 2.693 4 L HA 0.190 4.530 4.340 -0.000 0.000 0.235 4 L C 0.054 177.051 176.870 0.211 0.000 1.127 4 L CA -0.562 54.323 54.840 0.075 0.000 0.914 4 L CB 0.111 42.212 42.059 0.071 0.000 1.193 4 L HN 0.086 nan 8.230 nan 0.000 0.502 5 W N 1.990 123.235 121.300 -0.091 0.000 2.266 5 W HA 0.209 4.869 4.660 -0.000 0.000 0.317 5 W C 1.149 177.614 176.519 -0.090 0.000 1.310 5 W CA -0.924 56.369 57.345 -0.087 0.000 1.207 5 W CB 0.776 30.155 29.460 -0.134 0.000 1.199 5 W HN 0.028 nan 8.180 nan 0.000 0.544 6 S N 2.762 118.492 115.700 0.051 0.000 2.713 6 S HA 0.321 4.791 4.470 -0.000 0.000 0.277 6 S C 1.202 175.739 174.600 -0.105 0.000 1.168 6 S CA -0.492 57.691 58.200 -0.029 0.000 0.994 6 S CB 1.280 64.492 63.200 0.019 0.000 1.054 6 S HN 0.544 nan 8.310 nan 0.000 0.555 7 K N -0.350 119.905 120.400 -0.241 0.000 2.148 7 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 7 K C 1.434 177.885 176.600 -0.248 0.000 1.050 7 K CA 1.328 57.461 56.287 -0.256 0.000 0.942 7 K CB -0.722 31.553 32.500 -0.376 0.000 0.724 7 K HN 0.491 nan 8.250 nan 0.000 0.446 8 F N 2.917 122.842 119.950 -0.042 0.000 2.234 8 F HA -0.102 4.425 4.527 0.000 0.000 0.299 8 F C 1.918 177.614 175.800 -0.174 0.000 1.087 8 F CA 1.060 59.015 58.000 -0.074 0.000 1.340 8 F CB -0.494 38.463 39.000 -0.071 0.000 1.031 8 F HN 0.060 nan 8.300 nan 0.000 0.500 9 D N 0.021 120.330 120.400 -0.153 0.000 2.117 9 D HA -0.108 4.531 4.640 -0.000 0.000 0.198 9 D C 2.571 178.461 176.300 -0.685 0.000 0.982 9 D CA 1.131 54.773 54.000 -0.597 0.000 0.828 9 D CB -0.511 39.659 40.800 -1.049 0.000 0.967 9 D HN 0.136 nan 8.370 nan 0.000 0.464 10 V N 1.449 121.184 119.914 -0.298 0.000 2.343 10 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 10 V C 2.600 178.769 176.094 0.124 0.000 1.051 10 V CA 2.082 64.419 62.300 0.061 0.000 1.036 10 V CB -0.947 31.012 31.823 0.228 0.000 0.654 10 V HN 0.226 nan 8.190 nan 0.000 0.451 11 G N -0.229 108.601 108.800 0.049 0.000 2.459 11 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 11 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 11 G C 1.249 176.160 174.900 0.019 0.000 1.183 11 G CA 1.138 46.272 45.100 0.056 0.000 0.776 11 G HN 0.510 nan 8.290 nan 0.000 0.552 12 D N -0.358 120.029 120.400 -0.021 0.000 2.117 12 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 12 D C 1.882 178.185 176.300 0.004 0.000 0.987 12 D CA 0.809 54.786 54.000 -0.038 0.000 0.829 12 D CB -0.403 40.346 40.800 -0.084 0.000 0.961 12 D HN 0.525 nan 8.370 nan 0.000 0.460 13 W N 1.681 122.860 121.300 -0.201 0.000 2.338 13 W HA -0.108 4.552 4.660 -0.000 0.000 0.304 13 W C 1.941 178.434 176.519 -0.043 0.000 1.212 13 W CA 1.021 58.332 57.345 -0.056 0.000 1.264 13 W CB -0.514 29.013 29.460 0.112 0.000 1.142 13 W HN -0.087 nan 8.180 nan 0.000 0.512 14 L N 0.379 121.560 121.223 -0.069 0.000 2.265 14 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 14 L C 2.269 178.971 176.870 -0.282 0.000 1.117 14 L CA 1.471 56.125 54.840 -0.310 0.000 0.782 14 L CB -0.579 41.346 42.059 -0.223 0.000 0.914 14 L HN 0.089 nan 8.230 nan 0.000 0.441 15 E N -0.644 119.444 120.200 -0.186 0.000 2.102 15 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 15 E C 2.259 178.712 176.600 -0.245 0.000 0.971 15 E CA 1.057 57.362 56.400 -0.159 0.000 0.821 15 E CB 0.080 29.729 29.700 -0.084 0.000 0.777 15 E HN 0.434 nan 8.360 nan 0.000 0.460 16 S N 1.403 116.956 115.700 -0.245 0.000 2.465 16 S HA -0.147 4.323 4.470 -0.000 0.000 0.241 16 S C 1.753 176.040 174.600 -0.521 0.000 1.000 16 S CA 1.013 59.043 58.200 -0.283 0.000 0.964 16 S CB -0.634 62.490 63.200 -0.127 0.000 0.763 16 S HN 0.440 nan 8.310 nan 0.000 0.512 17 I N -2.864 117.352 120.570 -0.589 0.000 3.877 17 I HA 0.475 4.645 4.170 -0.000 0.000 0.332 17 I C -0.274 175.552 176.117 -0.484 0.000 1.525 17 I CA -0.821 60.109 61.300 -0.617 0.000 1.146 17 I CB -1.104 36.522 38.000 -0.622 0.000 1.137 17 I HN 0.162 nan 8.210 nan 0.000 0.424 18 H N 0.707 119.662 119.070 -0.193 0.000 2.770 18 H HA -0.111 4.444 4.556 -0.000 0.000 0.309 18 H C 0.027 175.237 175.328 -0.195 0.000 1.206 18 H CA 0.495 56.448 56.048 -0.159 0.000 1.147 18 H CB -1.878 27.810 29.762 -0.123 0.000 1.422 18 H HN 0.499 nan 8.280 nan 0.000 0.420 19 L N -0.578 120.549 121.223 -0.159 0.000 3.347 19 L HA 0.258 4.598 4.340 -0.000 0.000 0.306 19 L C 2.095 178.892 176.870 -0.122 0.000 1.301 19 L CA 0.383 55.126 54.840 -0.161 0.000 0.985 19 L CB 0.718 42.658 42.059 -0.199 0.000 1.400 19 L HN 0.508 nan 8.230 nan 0.000 0.601 20 G N 0.452 109.187 108.800 -0.108 0.000 2.499 20 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 20 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 20 G C 1.326 176.179 174.900 -0.079 0.000 1.109 20 G CA 0.827 45.880 45.100 -0.079 0.000 0.749 20 G HN 0.623 nan 8.290 nan 0.000 0.568 21 E N 0.293 120.404 120.200 -0.148 0.000 2.515 21 E HA -0.139 4.211 4.350 -0.000 0.000 0.201 21 E C 1.007 177.454 176.600 -0.256 0.000 1.071 21 E CA 0.673 56.950 56.400 -0.206 0.000 0.880 21 E CB -0.401 29.135 29.700 -0.273 0.000 0.828 21 E HN 0.558 nan 8.360 nan 0.000 0.540 22 H N 0.651 119.715 119.070 -0.010 0.000 2.740 22 H HA 0.147 4.703 4.556 -0.000 0.000 0.265 22 H C 2.063 177.437 175.328 0.077 0.000 0.978 22 H CA 0.716 56.797 56.048 0.054 0.000 1.198 22 H CB 0.368 30.102 29.762 -0.047 0.000 1.467 22 H HN 0.326 nan 8.280 nan 0.000 0.511 23 R N 1.222 121.776 120.500 0.090 0.000 2.120 23 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 23 R C 1.631 178.050 176.300 0.198 0.000 1.123 23 R CA 1.783 57.948 56.100 0.109 0.000 0.975 23 R CB -0.154 30.176 30.300 0.051 0.000 0.866 23 R HN 0.051 nan 8.270 nan 0.000 0.446 24 D N 1.025 121.527 120.400 0.169 0.000 2.087 24 D HA -0.231 4.409 4.640 -0.000 0.000 0.192 24 D C 1.959 178.385 176.300 0.211 0.000 0.993 24 D CA 1.497 55.592 54.000 0.159 0.000 0.828 24 D CB -0.171 40.699 40.800 0.116 0.000 0.968 24 D HN 0.174 nan 8.370 nan 0.000 0.448 25 R N -0.777 119.889 120.500 0.277 0.000 2.091 25 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 25 R C 2.485 179.005 176.300 0.366 0.000 1.136 25 R CA 1.219 57.510 56.100 0.319 0.000 0.959 25 R CB -1.121 29.392 30.300 0.355 0.000 0.856 25 R HN 0.195 nan 8.270 nan 0.000 0.437 26 F N 0.806 120.866 119.950 0.184 0.000 2.216 26 F HA -0.103 4.424 4.527 0.000 0.000 0.300 26 F C 2.023 177.899 175.800 0.128 0.000 1.085 26 F CA 1.522 59.620 58.000 0.164 0.000 1.326 26 F CB -0.149 38.949 39.000 0.164 0.000 1.027 26 F HN 0.199 nan 8.300 nan 0.000 0.497 27 E N -0.773 119.589 120.200 0.270 0.000 2.230 27 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 27 E C 1.553 178.189 176.600 0.061 0.000 0.987 27 E CA 0.931 57.398 56.400 0.112 0.000 0.841 27 E CB -0.124 29.626 29.700 0.085 0.000 0.783 27 E HN 0.324 nan 8.360 nan 0.000 0.481 28 D N 0.208 120.656 120.400 0.080 0.000 2.183 28 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 28 D C 1.505 177.739 176.300 -0.109 0.000 0.969 28 D CA 0.975 54.964 54.000 -0.018 0.000 0.842 28 D CB 0.093 40.873 40.800 -0.034 0.000 0.957 28 D HN 0.156 nan 8.370 nan 0.000 0.484 29 H N 0.541 119.605 119.070 -0.010 0.000 2.543 29 H HA 0.090 4.646 4.556 -0.000 0.000 0.269 29 H C 0.033 175.343 175.328 -0.029 0.000 1.005 29 H CA 0.653 56.672 56.048 -0.050 0.000 1.146 29 H CB 0.114 29.805 29.762 -0.119 0.000 1.353 29 H HN 0.353 nan 8.280 nan 0.000 0.595 30 E N 0.621 120.860 120.200 0.065 0.000 2.228 30 E HA -0.195 4.155 4.350 -0.000 0.000 0.213 30 E C -0.314 176.374 176.600 0.146 0.000 1.282 30 E CA 0.105 56.534 56.400 0.048 0.000 0.707 30 E CB -1.204 28.508 29.700 0.021 0.000 1.150 30 E HN 0.346 nan 8.360 nan 0.000 0.362 31 I N 1.753 122.430 120.570 0.177 0.000 2.452 31 I HA 0.065 4.234 4.170 -0.000 0.000 0.287 31 I C 1.154 177.367 176.117 0.160 0.000 1.079 31 I CA 0.692 62.171 61.300 0.298 0.000 1.387 31 I CB 0.419 38.562 38.000 0.239 0.000 1.404 31 I HN 0.126 nan 8.210 nan 0.000 0.522 32 E N 3.398 123.545 120.200 -0.089 0.000 2.249 32 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 32 E C 1.096 177.595 176.600 -0.168 0.000 0.950 32 E CA -0.616 55.627 56.400 -0.261 0.000 0.827 32 E CB 1.256 30.656 29.700 -0.500 0.000 1.220 32 E HN 0.689 nan 8.360 nan 0.000 0.411 33 G N 1.060 109.869 108.800 0.015 0.000 2.505 33 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 33 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 33 G C 1.384 176.214 174.900 -0.117 0.000 1.145 33 G CA 1.211 46.337 45.100 0.045 0.000 0.761 33 G HN 0.548 nan 8.290 nan 0.000 0.571 34 A N 0.147 122.867 122.820 -0.166 0.000 2.019 34 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 34 A C 2.001 179.582 177.584 -0.006 0.000 1.164 34 A CA 1.703 53.669 52.037 -0.117 0.000 0.644 34 A CB -0.617 18.319 19.000 -0.107 0.000 0.805 34 A HN 0.658 nan 8.150 nan 0.000 0.449 35 H N -0.632 118.426 119.070 -0.020 0.000 2.436 35 H HA 0.079 4.635 4.556 0.000 0.000 0.294 35 H C 1.875 177.181 175.328 -0.036 0.000 1.048 35 H CA 0.660 56.688 56.048 -0.033 0.000 1.353 35 H CB -0.105 29.638 29.762 -0.032 0.000 1.414 35 H HN 0.359 nan 8.280 nan 0.000 0.536 36 L N 0.748 122.037 121.223 0.109 0.000 2.010 36 L HA -0.200 4.140 4.340 -0.000 0.000 0.219 36 L C -0.441 176.471 176.870 0.070 0.000 1.077 36 L CA 1.542 56.440 54.840 0.097 0.000 0.773 36 L CB -1.463 40.609 42.059 0.022 0.000 0.892 36 L HN 0.290 nan 8.230 nan 0.000 0.436 37 P HA -0.135 nan 4.420 nan 0.000 0.222 37 P C 0.978 178.293 177.300 0.026 0.000 1.147 37 P CA 1.573 64.687 63.100 0.024 0.000 0.790 37 P CB 0.038 31.729 31.700 -0.015 0.000 0.780 38 A N -1.516 121.307 122.820 0.006 0.000 2.267 38 A HA 0.130 4.450 4.320 -0.000 0.000 0.213 38 A C 0.860 178.398 177.584 -0.076 0.000 1.192 38 A CA -0.137 51.887 52.037 -0.023 0.000 0.851 38 A CB -0.782 18.201 19.000 -0.027 0.000 0.881 38 A HN 0.074 nan 8.150 nan 0.000 0.494 39 L N 1.939 123.082 121.223 -0.133 0.000 2.525 39 L HA 0.114 4.454 4.340 -0.000 0.000 0.278 39 L C 1.070 177.790 176.870 -0.250 0.000 1.218 39 L CA 0.201 54.823 54.840 -0.363 0.000 0.878 39 L CB 0.409 42.004 42.059 -0.774 0.000 1.127 39 L HN 0.464 nan 8.230 nan 0.000 0.492 40 T N -1.091 113.316 114.554 -0.246 0.000 2.948 40 T HA 0.224 4.574 4.350 -0.000 0.000 0.285 40 T C 0.810 175.565 174.700 0.091 0.000 1.019 40 T CA -0.945 61.136 62.100 -0.032 0.000 1.013 40 T CB 1.818 70.663 68.868 -0.038 0.000 1.117 40 T HN 0.648 nan 8.240 nan 0.000 0.533 41 K N 0.157 120.681 120.400 0.207 0.000 2.103 41 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 41 K C 1.609 178.306 176.600 0.161 0.000 1.048 41 K CA 1.817 58.264 56.287 0.268 0.000 0.930 41 K CB -0.190 32.395 32.500 0.141 0.000 0.716 41 K HN 0.638 nan 8.250 nan 0.000 0.444 42 E N 1.053 121.285 120.200 0.055 0.000 2.106 42 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 42 E C 1.659 178.226 176.600 -0.054 0.000 0.984 42 E CA 1.312 57.714 56.400 0.004 0.000 0.806 42 E CB -0.108 29.581 29.700 -0.019 0.000 0.750 42 E HN 0.375 nan 8.360 nan 0.000 0.458 43 D N -0.300 120.018 120.400 -0.137 0.000 2.117 43 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 43 D C 1.624 177.746 176.300 -0.297 0.000 0.982 43 D CA 0.735 54.565 54.000 -0.283 0.000 0.828 43 D CB -0.225 40.327 40.800 -0.413 0.000 0.967 43 D HN 0.145 nan 8.370 nan 0.000 0.464 44 F N 1.083 120.973 119.950 -0.101 0.000 2.126 44 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 44 F C 2.569 178.330 175.800 -0.065 0.000 1.096 44 F CA 0.529 58.487 58.000 -0.071 0.000 1.255 44 F CB -0.902 38.099 39.000 0.001 0.000 0.997 44 F HN -0.172 nan 8.300 nan 0.000 0.479 45 V N -0.245 119.754 119.914 0.141 0.000 2.343 45 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 45 V C 2.333 178.439 176.094 0.019 0.000 1.051 45 V CA 2.166 64.513 62.300 0.078 0.000 1.036 45 V CB -0.589 31.267 31.823 0.054 0.000 0.654 45 V HN 0.350 nan 8.190 nan 0.000 0.451 46 E N -0.077 120.088 120.200 -0.059 0.000 2.150 46 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 46 E C 1.946 178.426 176.600 -0.200 0.000 0.985 46 E CA 0.880 57.204 56.400 -0.126 0.000 0.814 46 E CB -0.054 29.521 29.700 -0.208 0.000 0.752 46 E HN 0.572 nan 8.360 nan 0.000 0.466 47 L N -0.510 120.561 121.223 -0.253 0.000 2.610 47 L HA 0.139 4.479 4.340 -0.000 0.000 0.232 47 L C 1.332 178.245 176.870 0.072 0.000 1.149 47 L CA 0.475 55.149 54.840 -0.277 0.000 0.872 47 L CB 0.071 41.768 42.059 -0.602 0.000 0.992 47 L HN 0.410 nan 8.230 nan 0.000 0.447 48 G N -0.054 108.815 108.800 0.115 0.000 2.141 48 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 48 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 48 G C 0.214 175.288 174.900 0.290 0.000 0.982 48 G CA 0.011 45.246 45.100 0.226 0.000 0.662 48 G HN 0.123 nan 8.290 nan 0.000 0.527 49 V N 2.521 122.548 119.914 0.187 0.000 2.174 49 V HA 0.376 4.496 4.120 -0.000 0.000 0.259 49 V C 1.649 177.809 176.094 0.109 0.000 1.261 49 V CA 0.798 63.147 62.300 0.081 0.000 1.137 49 V CB 0.157 31.995 31.823 0.025 0.000 1.290 49 V HN 0.630 nan 8.190 nan 0.000 0.486 50 T N 0.392 115.023 114.554 0.129 0.000 3.081 50 T HA 0.130 4.480 4.350 -0.000 0.000 0.255 50 T C 0.843 175.557 174.700 0.023 0.000 1.113 50 T CA 0.034 62.178 62.100 0.074 0.000 1.082 50 T CB 0.069 68.981 68.868 0.074 0.000 0.939 50 T HN 0.492 nan 8.240 nan 0.000 0.506 51 R N 1.252 121.754 120.500 0.004 0.000 2.216 51 R HA 0.434 4.773 4.340 -0.000 0.000 0.332 51 R C 0.945 177.190 176.300 -0.092 0.000 1.056 51 R CA -0.367 55.669 56.100 -0.106 0.000 0.901 51 R CB 1.327 31.429 30.300 -0.330 0.000 1.039 51 R HN -0.004 nan 8.270 nan 0.000 0.456 52 V N 3.277 123.144 119.914 -0.077 0.000 2.324 52 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 52 V C 2.390 178.443 176.094 -0.067 0.000 1.060 52 V CA 2.483 64.743 62.300 -0.068 0.000 1.042 52 V CB -0.682 31.112 31.823 -0.049 0.000 0.650 52 V HN 1.110 nan 8.190 nan 0.000 0.450 53 G N -1.341 107.415 108.800 -0.074 0.000 2.469 53 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 53 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 53 G C 1.337 176.277 174.900 0.068 0.000 1.150 53 G CA 1.240 46.325 45.100 -0.026 0.000 0.763 53 G HN 0.662 nan 8.290 nan 0.000 0.561 54 H N -0.296 118.739 119.070 -0.059 0.000 2.395 54 H HA 0.078 4.634 4.556 -0.000 0.000 0.299 54 H C 2.992 178.209 175.328 -0.185 0.000 1.070 54 H CA 0.487 56.487 56.048 -0.080 0.000 1.356 54 H CB 0.150 29.906 29.762 -0.011 0.000 1.401 54 H HN 0.211 nan 8.280 nan 0.000 0.524 55 R N 0.746 121.168 120.500 -0.130 0.000 2.091 55 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 55 R C 2.066 178.187 176.300 -0.298 0.000 1.136 55 R CA 1.150 56.992 56.100 -0.432 0.000 0.959 55 R CB 0.006 30.015 30.300 -0.486 0.000 0.856 55 R HN 0.412 nan 8.270 nan 0.000 0.437 56 E N 0.471 120.584 120.200 -0.146 0.000 2.153 56 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 56 E C 1.579 178.149 176.600 -0.051 0.000 0.988 56 E CA 0.875 57.227 56.400 -0.080 0.000 0.811 56 E CB -0.325 29.350 29.700 -0.041 0.000 0.746 56 E HN 0.287 nan 8.360 nan 0.000 0.466 57 N N 0.680 119.351 118.700 -0.048 0.000 2.244 57 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 57 N C 1.976 177.439 175.510 -0.078 0.000 1.016 57 N CA 0.634 53.651 53.050 -0.054 0.000 0.866 57 N CB -0.139 38.309 38.487 -0.064 0.000 0.980 57 N HN 0.236 nan 8.380 nan 0.000 0.430 58 I N 0.794 121.311 120.570 -0.087 0.000 2.193 58 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 58 I C 2.070 178.273 176.117 0.144 0.000 1.084 58 I CA 0.888 62.196 61.300 0.013 0.000 1.365 58 I CB -0.218 37.809 38.000 0.045 0.000 1.064 58 I HN 0.034 nan 8.210 nan 0.000 0.410 59 E N 0.668 120.903 120.200 0.058 0.000 2.086 59 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 59 E C 2.252 178.912 176.600 0.100 0.000 1.012 59 E CA 1.661 58.120 56.400 0.098 0.000 0.812 59 E CB -0.117 29.602 29.700 0.031 0.000 0.743 59 E HN 0.248 nan 8.360 nan 0.000 0.453 60 R N 0.087 120.624 120.500 0.061 0.000 2.062 60 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 60 R C 2.269 178.626 176.300 0.095 0.000 1.136 60 R CA 1.432 57.567 56.100 0.058 0.000 0.948 60 R CB -0.353 29.964 30.300 0.027 0.000 0.845 60 R HN 0.188 nan 8.270 nan 0.000 0.430 61 A N 1.345 124.230 122.820 0.108 0.000 1.892 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 61 A C 2.036 179.825 177.584 0.342 0.000 1.188 61 A CA 1.424 53.569 52.037 0.179 0.000 0.631 61 A CB -0.747 18.282 19.000 0.048 0.000 0.822 61 A HN 0.403 nan 8.150 nan 0.000 0.447 62 L N -1.519 119.943 121.223 0.399 0.000 2.551 62 L HA -0.082 4.258 4.340 -0.000 0.000 0.230 62 L C 0.778 177.714 176.870 0.109 0.000 1.163 62 L CA 0.804 55.798 54.840 0.256 0.000 0.826 62 L CB -0.818 41.373 42.059 0.221 0.000 0.943 62 L HN 0.441 nan 8.230 nan 0.000 0.452 63 R N 0.000 120.569 120.500 0.115 0.000 0.000 63 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 63 R CA 0.000 56.138 56.100 0.063 0.000 0.000 63 R CB 0.000 30.322 30.300 0.036 0.000 0.000 63 R HN 0.000 nan 8.270 nan 0.000 0.000