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 2jbg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 E N 2.005 122.207 120.200 0.004 0.000 2.197 2 E HA 0.666 5.016 4.350 -0.000 0.000 0.281 2 E C -0.931 175.662 176.600 -0.012 0.000 0.995 2 E CA -0.386 56.003 56.400 -0.019 0.000 0.808 2 E CB 1.531 31.212 29.700 -0.031 0.000 1.093 2 E HN 0.540 nan 8.360 nan 0.000 0.394 3 L N 4.016 125.198 121.223 -0.068 0.000 2.255 3 L HA 0.214 4.554 4.340 -0.000 0.000 0.289 3 L C 0.634 177.501 176.870 -0.005 0.000 1.046 3 L CA -0.681 54.077 54.840 -0.137 0.000 0.816 3 L CB 0.329 42.055 42.059 -0.554 0.000 1.197 3 L HN 0.066 nan 8.230 nan 0.000 0.427 4 K N 2.139 122.611 120.400 0.120 0.000 2.168 4 K HA 0.186 4.506 4.320 -0.000 0.000 0.258 4 K C 0.530 177.332 176.600 0.336 0.000 1.010 4 K CA -0.496 55.814 56.287 0.039 0.000 0.929 4 K CB 0.789 33.047 32.500 -0.403 0.000 0.998 4 K HN 0.400 nan 8.250 nan 0.000 0.479 5 N N 0.141 118.956 118.700 0.192 0.000 2.396 5 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 5 N C 0.469 176.080 175.510 0.167 0.000 1.028 5 N CA 0.561 53.727 53.050 0.194 0.000 0.893 5 N CB 0.151 38.700 38.487 0.103 0.000 0.967 5 N HN 0.653 nan 8.380 nan 0.000 0.440 6 S N -1.316 114.493 115.700 0.182 0.000 2.625 6 S HA 0.388 4.858 4.470 -0.000 0.000 0.271 6 S C 0.778 175.511 174.600 0.221 0.000 1.161 6 S CA -0.776 57.504 58.200 0.133 0.000 0.820 6 S CB 0.870 64.103 63.200 0.055 0.000 1.137 6 S HN -0.223 nan 8.310 nan 0.000 0.470 7 I N 2.178 122.784 120.570 0.061 0.000 2.264 7 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 7 I C 2.785 178.906 176.117 0.007 0.000 1.111 7 I CA 2.199 63.461 61.300 -0.063 0.000 1.382 7 I CB -1.684 36.052 38.000 -0.439 0.000 1.060 7 I HN 0.952 nan 8.210 nan 0.000 0.418 8 S N -0.203 115.496 115.700 -0.001 0.000 2.507 8 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 8 S C 1.289 175.941 174.600 0.088 0.000 0.988 8 S CA 0.895 59.111 58.200 0.027 0.000 0.944 8 S CB -0.312 62.889 63.200 0.001 0.000 0.762 8 S HN 0.407 nan 8.310 nan 0.000 0.526 9 D N -0.167 120.303 120.400 0.116 0.000 2.348 9 D HA 0.144 4.783 4.640 -0.000 0.000 0.211 9 D C -0.596 175.718 176.300 0.023 0.000 0.998 9 D CA 0.404 54.421 54.000 0.028 0.000 0.873 9 D CB 0.058 40.816 40.800 -0.071 0.000 0.925 9 D HN 0.492 nan 8.370 nan 0.000 0.524 10 Y N 0.928 121.356 120.300 0.213 0.000 2.341 10 Y HA 0.199 4.749 4.550 -0.000 0.000 0.337 10 Y C 1.185 177.308 175.900 0.371 0.000 1.014 10 Y CA -0.929 57.364 58.100 0.322 0.000 1.111 10 Y CB 1.240 40.011 38.460 0.519 0.000 1.194 10 Y HN -0.261 nan 8.280 nan 0.000 0.462 11 T N -1.556 113.231 114.554 0.389 0.000 2.788 11 T HA 0.157 4.507 4.350 -0.000 0.000 0.287 11 T C 0.978 175.780 174.700 0.170 0.000 1.007 11 T CA -0.620 61.630 62.100 0.251 0.000 1.005 11 T CB 0.981 69.933 68.868 0.141 0.000 1.012 11 T HN 0.752 nan 8.240 nan 0.000 0.530 12 E N 0.577 120.723 120.200 -0.090 0.000 2.058 12 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 12 E C 2.504 179.042 176.600 -0.104 0.000 0.997 12 E CA 1.208 57.371 56.400 -0.394 0.000 0.801 12 E CB -0.473 29.004 29.700 -0.371 0.000 0.746 12 E HN 0.793 nan 8.360 nan 0.000 0.450 13 A N 1.626 124.439 122.820 -0.012 0.000 1.883 13 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 13 A C 1.935 179.576 177.584 0.095 0.000 1.186 13 A CA 1.704 53.760 52.037 0.032 0.000 0.624 13 A CB -0.515 18.504 19.000 0.032 0.000 0.822 13 A HN 0.206 nan 8.150 nan 0.000 0.444 14 E N -1.679 118.624 120.200 0.171 0.000 2.153 14 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 14 E C 1.721 178.521 176.600 0.333 0.000 0.988 14 E CA 1.162 57.724 56.400 0.269 0.000 0.811 14 E CB -0.249 29.668 29.700 0.362 0.000 0.746 14 E HN 0.701 nan 8.360 nan 0.000 0.466 15 F N 0.886 120.926 119.950 0.150 0.000 2.234 15 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 15 F C 2.053 177.850 175.800 -0.004 0.000 1.087 15 F CA 0.758 58.767 58.000 0.014 0.000 1.340 15 F CB 0.089 39.080 39.000 -0.016 0.000 1.031 15 F HN -0.202 nan 8.300 nan 0.000 0.500 16 V N 0.040 120.010 119.914 0.093 0.000 2.427 16 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 16 V C 2.162 178.231 176.094 -0.041 0.000 1.051 16 V CA 2.057 64.366 62.300 0.014 0.000 1.048 16 V CB -0.684 31.150 31.823 0.018 0.000 0.666 16 V HN 0.369 nan 8.190 nan 0.000 0.456 17 Q N -0.668 119.128 119.800 -0.006 0.000 2.119 17 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 17 Q C 2.246 178.217 176.000 -0.048 0.000 0.972 17 Q CA 1.547 57.345 55.803 -0.008 0.000 0.847 17 Q CB -0.283 28.479 28.738 0.040 0.000 0.903 17 Q HN 0.560 nan 8.270 nan 0.000 0.433 18 L N 0.376 121.539 121.223 -0.101 0.000 2.093 18 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 18 L C 1.776 178.513 176.870 -0.221 0.000 1.085 18 L CA 1.556 56.300 54.840 -0.160 0.000 0.755 18 L CB -0.291 41.581 42.059 -0.311 0.000 0.904 18 L HN 0.177 nan 8.230 nan 0.000 0.435 19 L N -0.679 120.376 121.223 -0.280 0.000 2.093 19 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 19 L C 2.509 179.280 176.870 -0.166 0.000 1.085 19 L CA 0.850 55.541 54.840 -0.248 0.000 0.755 19 L CB -0.690 41.251 42.059 -0.197 0.000 0.904 19 L HN 0.189 nan 8.230 nan 0.000 0.435 20 K N -0.012 120.319 120.400 -0.115 0.000 2.148 20 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 20 K C 1.934 178.491 176.600 -0.071 0.000 1.050 20 K CA 0.992 57.230 56.287 -0.082 0.000 0.942 20 K CB -0.188 32.280 32.500 -0.054 0.000 0.724 20 K HN 0.179 nan 8.250 nan 0.000 0.446 21 E N 1.319 121.477 120.200 -0.069 0.000 2.106 21 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 21 E C 1.886 178.451 176.600 -0.058 0.000 0.984 21 E CA 0.866 57.236 56.400 -0.049 0.000 0.806 21 E CB -0.191 29.489 29.700 -0.034 0.000 0.750 21 E HN 0.253 nan 8.360 nan 0.000 0.458 22 I N 0.639 121.154 120.570 -0.091 0.000 2.226 22 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 22 I C 2.300 178.367 176.117 -0.084 0.000 1.100 22 I CA 1.409 62.651 61.300 -0.096 0.000 1.374 22 I CB -0.309 37.582 38.000 -0.181 0.000 1.057 22 I HN 0.200 nan 8.210 nan 0.000 0.413 23 E N 0.780 120.917 120.200 -0.105 0.000 2.085 23 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 23 E C 2.157 178.729 176.600 -0.047 0.000 0.994 23 E CA 1.375 57.724 56.400 -0.085 0.000 0.801 23 E CB -0.118 29.526 29.700 -0.093 0.000 0.743 23 E HN 0.380 nan 8.360 nan 0.000 0.453 24 K N 0.899 121.273 120.400 -0.042 0.000 2.032 24 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 24 K C 1.936 178.525 176.600 -0.017 0.000 1.048 24 K CA 1.334 57.605 56.287 -0.027 0.000 0.927 24 K CB 0.129 32.614 32.500 -0.024 0.000 0.712 24 K HN -0.070 nan 8.250 nan 0.000 0.441 25 E N 0.673 120.864 120.200 -0.015 0.000 2.268 25 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 25 E C 1.587 178.191 176.600 0.005 0.000 0.995 25 E CA 0.608 57.005 56.400 -0.004 0.000 0.836 25 E CB -0.333 29.366 29.700 -0.001 0.000 0.763 25 E HN 0.457 nan 8.360 nan 0.000 0.491 26 N N 0.622 119.328 118.700 0.011 0.000 2.223 26 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 26 N C 1.537 177.058 175.510 0.018 0.000 1.016 26 N CA 1.308 54.380 53.050 0.037 0.000 0.863 26 N CB 0.345 38.863 38.487 0.052 0.000 0.983 26 N HN 0.048 nan 8.380 nan 0.000 0.429 27 V N -2.333 117.582 119.914 0.003 0.000 3.444 27 V HA 0.503 4.623 4.120 -0.000 0.000 0.308 27 V C 0.527 176.618 176.094 -0.004 0.000 1.371 27 V CA -0.456 61.842 62.300 -0.002 0.000 1.141 27 V CB -0.266 31.552 31.823 -0.007 0.000 1.037 27 V HN 0.103 nan 8.190 nan 0.000 0.433 28 A N 0.348 123.166 122.820 -0.003 0.000 2.332 28 A HA 0.798 5.118 4.320 -0.000 0.000 0.258 28 A C 1.785 179.367 177.584 -0.005 0.000 1.087 28 A CA 0.309 52.343 52.037 -0.004 0.000 0.802 28 A CB 0.791 19.790 19.000 -0.003 0.000 1.042 28 A HN 0.969 nan 8.150 nan 0.000 0.489 29 A N 0.673 123.490 122.820 -0.005 0.000 1.948 29 A HA 0.098 4.418 4.320 -0.000 0.000 0.220 29 A C 1.452 179.033 177.584 -0.007 0.000 1.177 29 A CA 2.378 54.412 52.037 -0.006 0.000 0.636 29 A CB -1.065 17.932 19.000 -0.005 0.000 0.815 29 A HN 1.572 nan 8.150 nan 0.000 0.449 30 T N -5.175 109.375 114.554 -0.005 0.000 2.910 30 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 30 T C -0.473 174.224 174.700 -0.005 0.000 1.050 30 T CA -0.312 61.785 62.100 -0.006 0.000 1.011 30 T CB 1.585 70.451 68.868 -0.004 0.000 1.195 30 T HN -0.002 nan 8.240 nan 0.000 0.540 31 D N -0.106 120.290 120.400 -0.007 0.000 2.368 31 D HA 0.155 4.795 4.640 -0.000 0.000 0.218 31 D C 0.680 176.982 176.300 0.002 0.000 1.112 31 D CA -0.043 53.954 54.000 -0.004 0.000 0.834 31 D CB 0.168 40.959 40.800 -0.015 0.000 0.953 31 D HN 0.472 nan 8.370 nan 0.000 0.505 32 D N 0.258 120.659 120.400 0.002 0.000 2.103 32 D HA -0.144 4.496 4.640 -0.000 0.000 0.190 32 D C 2.164 178.471 176.300 0.011 0.000 0.997 32 D CA 0.985 54.989 54.000 0.006 0.000 0.833 32 D CB -0.066 40.737 40.800 0.004 0.000 0.961 32 D HN 0.088 nan 8.370 nan 0.000 0.447 33 V N 0.606 120.526 119.914 0.010 0.000 2.407 33 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 33 V C 2.376 178.481 176.094 0.019 0.000 1.041 33 V CA 0.768 63.076 62.300 0.012 0.000 1.040 33 V CB -0.460 31.366 31.823 0.006 0.000 0.671 33 V HN 0.112 nan 8.190 nan 0.000 0.455 34 L N 0.959 122.192 121.223 0.018 0.000 2.013 34 L HA -0.245 4.094 4.340 -0.000 0.000 0.212 34 L C 2.023 178.917 176.870 0.041 0.000 1.073 34 L CA 2.326 57.182 54.840 0.027 0.000 0.753 34 L CB -1.008 41.068 42.059 0.028 0.000 0.890 34 L HN 0.299 nan 8.230 nan 0.000 0.432 35 D N -0.814 119.606 120.400 0.035 0.000 2.149 35 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 35 D C 2.311 178.649 176.300 0.062 0.000 0.990 35 D CA 1.595 55.621 54.000 0.043 0.000 0.839 35 D CB -0.297 40.519 40.800 0.026 0.000 0.948 35 D HN 0.324 nan 8.370 nan 0.000 0.460 36 V N 0.725 120.673 119.914 0.056 0.000 2.358 36 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 36 V C 2.521 178.678 176.094 0.105 0.000 1.047 36 V CA 1.022 63.364 62.300 0.070 0.000 1.035 36 V CB -0.401 31.450 31.823 0.047 0.000 0.658 36 V HN 0.215 nan 8.190 nan 0.000 0.452 37 L N -0.781 120.495 121.223 0.088 0.000 2.141 37 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 37 L C 2.363 179.333 176.870 0.166 0.000 1.094 37 L CA 1.305 56.214 54.840 0.115 0.000 0.763 37 L CB -0.522 41.570 42.059 0.055 0.000 0.908 37 L HN 0.298 nan 8.230 nan 0.000 0.437 38 L N -0.472 120.829 121.223 0.130 0.000 2.093 38 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 38 L C 2.522 179.523 176.870 0.220 0.000 1.085 38 L CA 1.135 56.072 54.840 0.160 0.000 0.755 38 L CB -0.414 41.723 42.059 0.130 0.000 0.904 38 L HN 0.296 nan 8.230 nan 0.000 0.435 39 E N -0.948 119.355 120.200 0.173 0.000 2.077 39 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 39 E C 2.065 178.771 176.600 0.176 0.000 0.989 39 E CA 1.022 57.514 56.400 0.153 0.000 0.800 39 E CB -0.224 29.548 29.700 0.120 0.000 0.746 39 E HN 0.519 nan 8.360 nan 0.000 0.452 40 H N 0.042 119.188 119.070 0.126 0.000 2.353 40 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 40 H C 2.058 177.479 175.328 0.154 0.000 1.090 40 H CA 1.509 57.633 56.048 0.126 0.000 1.327 40 H CB -0.100 29.736 29.762 0.122 0.000 1.383 40 H HN 0.187 nan 8.280 nan 0.000 0.508 41 F N 1.191 121.143 119.950 0.004 0.000 2.102 41 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 41 F C 2.365 178.152 175.800 -0.022 0.000 1.105 41 F CA 1.428 59.409 58.000 -0.033 0.000 1.239 41 F CB -0.720 38.278 39.000 -0.003 0.000 0.991 41 F HN -0.064 nan 8.300 nan 0.000 0.474 42 V N 1.054 121.058 119.914 0.149 0.000 2.287 42 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 42 V C 2.535 178.565 176.094 -0.106 0.000 1.053 42 V CA 2.402 64.710 62.300 0.014 0.000 1.027 42 V CB -0.828 31.067 31.823 0.120 0.000 0.646 42 V HN 0.362 nan 8.190 nan 0.000 0.447 43 K N 0.380 120.734 120.400 -0.077 0.000 2.009 43 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 43 K C 2.147 178.662 176.600 -0.141 0.000 1.049 43 K CA 2.324 58.559 56.287 -0.086 0.000 0.929 43 K CB -0.297 32.175 32.500 -0.047 0.000 0.714 43 K HN 0.651 nan 8.250 nan 0.000 0.440 44 I N -0.909 119.517 120.570 -0.240 0.000 2.439 44 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 44 I C 2.199 178.192 176.117 -0.206 0.000 1.139 44 I CA 1.635 62.815 61.300 -0.199 0.000 1.438 44 I CB -0.971 36.903 38.000 -0.209 0.000 1.085 44 I HN 0.163 nan 8.210 nan 0.000 0.427 45 T N -1.148 113.214 114.554 -0.321 0.000 2.857 45 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 45 T C 1.032 175.625 174.700 -0.180 0.000 1.048 45 T CA 1.209 63.106 62.100 -0.337 0.000 1.139 45 T CB -0.542 67.969 68.868 -0.595 0.000 0.874 45 T HN 0.684 nan 8.240 nan 0.000 0.455 46 E N -0.339 119.760 120.200 -0.168 0.000 3.170 46 E HA -0.232 4.118 4.350 -0.000 0.000 0.284 46 E C -0.027 176.419 176.600 -0.257 0.000 0.967 46 E CA 0.626 56.970 56.400 -0.093 0.000 0.919 46 E CB -2.062 27.665 29.700 0.045 0.000 1.469 46 E HN 0.767 nan 8.360 nan 0.000 0.444 47 H N 1.325 120.070 119.070 -0.541 0.000 2.683 47 H HA 0.070 4.626 4.556 -0.000 0.000 0.339 47 H C -1.165 173.837 175.328 -0.543 0.000 1.081 47 H CA -1.290 54.181 56.048 -0.961 0.000 1.432 47 H CB 1.215 30.514 29.762 -0.773 0.000 1.462 47 H HN -0.088 nan 8.280 nan 0.000 0.557 48 P HA -0.132 nan 4.420 nan 0.000 0.218 48 P C 0.438 177.744 177.300 0.011 0.000 1.148 48 P CA 0.999 63.992 63.100 -0.177 0.000 0.822 48 P CB 0.513 32.096 31.700 -0.195 0.000 0.784 49 D N -0.656 119.874 120.400 0.216 0.000 2.349 49 D HA 0.069 4.709 4.640 -0.000 0.000 0.224 49 D C 1.744 178.089 176.300 0.075 0.000 1.029 49 D CA 0.951 55.018 54.000 0.112 0.000 0.879 49 D CB -0.241 40.605 40.800 0.076 0.000 0.906 49 D HN 0.157 nan 8.370 nan 0.000 0.528 50 G N 1.720 110.569 108.800 0.082 0.000 2.702 50 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.342 50 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.342 50 G C 1.430 176.489 174.900 0.265 0.000 1.258 50 G CA 2.271 47.452 45.100 0.135 0.000 0.990 50 G HN 0.344 nan 8.290 nan 0.000 0.548 51 T N -1.528 113.180 114.554 0.256 0.000 2.977 51 T HA -0.005 4.345 4.350 -0.000 0.000 0.271 51 T C 1.657 176.508 174.700 0.252 0.000 1.105 51 T CA 2.012 64.271 62.100 0.266 0.000 1.116 51 T CB -0.261 68.785 68.868 0.298 0.000 0.878 51 T HN 0.435 nan 8.240 nan 0.000 0.509 52 D N 1.628 122.153 120.400 0.209 0.000 2.182 52 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 52 D C 1.972 178.350 176.300 0.130 0.000 0.986 52 D CA 0.611 54.751 54.000 0.233 0.000 0.847 52 D CB -0.420 40.453 40.800 0.120 0.000 0.942 52 D HN 0.402 nan 8.370 nan 0.000 0.467 53 L N 0.052 121.296 121.223 0.034 0.000 2.127 53 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 53 L C 2.293 179.123 176.870 -0.066 0.000 1.089 53 L CA 0.811 55.636 54.840 -0.025 0.000 0.757 53 L CB -0.240 41.836 42.059 0.027 0.000 0.899 53 L HN 0.069 nan 8.230 nan 0.000 0.434 54 I N -2.102 118.364 120.570 -0.173 0.000 2.364 54 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 54 I C 1.897 177.713 176.117 -0.503 0.000 1.082 54 I CA 1.028 62.053 61.300 -0.459 0.000 1.401 54 I CB -0.129 37.365 38.000 -0.844 0.000 1.126 54 I HN 0.061 nan 8.210 nan 0.000 0.429 55 Y N -1.036 119.203 120.300 -0.102 0.000 2.523 55 Y HA 0.038 4.587 4.550 -0.000 0.000 0.279 55 Y C 0.060 175.641 175.900 -0.531 0.000 1.139 55 Y CA 0.257 58.213 58.100 -0.241 0.000 1.296 55 Y CB 0.020 38.394 38.460 -0.144 0.000 1.045 55 Y HN 0.103 nan 8.280 nan 0.000 0.538 56 Y N 0.491 120.825 120.300 0.057 0.000 2.512 56 Y HA 0.296 4.846 4.550 -0.000 0.000 0.326 56 Y C -2.497 173.402 175.900 -0.002 0.000 1.008 56 Y CA -3.005 55.115 58.100 0.034 0.000 1.139 56 Y CB 0.294 38.781 38.460 0.045 0.000 1.137 56 Y HN -0.111 nan 8.280 nan 0.000 0.630 57 P HA 0.080 nan 4.420 nan 0.000 0.269 57 P C 0.071 177.396 177.300 0.043 0.000 1.209 57 P CA 0.184 63.295 63.100 0.019 0.000 0.776 57 P CB 1.443 33.128 31.700 -0.025 0.000 0.876 58 S N 1.351 117.075 115.700 0.039 0.000 2.579 58 S HA 0.014 4.484 4.470 -0.000 0.000 0.275 58 S C 1.225 175.846 174.600 0.035 0.000 1.345 58 S CA -0.389 57.839 58.200 0.046 0.000 1.031 58 S CB 0.066 63.295 63.200 0.049 0.000 0.892 58 S HN 0.474 nan 8.310 nan 0.000 0.529 59 D N 1.786 122.208 120.400 0.037 0.000 2.310 59 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 59 D C 1.437 177.752 176.300 0.025 0.000 0.965 59 D CA 0.604 54.620 54.000 0.028 0.000 0.879 59 D CB -0.197 40.620 40.800 0.028 0.000 0.921 59 D HN 0.659 nan 8.370 nan 0.000 0.510 60 N N 1.283 120.002 118.700 0.031 0.000 2.571 60 N HA -0.106 4.634 4.740 -0.000 0.000 0.189 60 N C 0.515 176.043 175.510 0.029 0.000 1.154 60 N CA 0.242 53.311 53.050 0.031 0.000 0.907 60 N CB 0.282 38.793 38.487 0.039 0.000 0.977 60 N HN 0.232 nan 8.380 nan 0.000 0.449 61 R N -0.856 119.660 120.500 0.026 0.000 2.781 61 R HA 0.412 4.752 4.340 -0.000 0.000 0.269 61 R C -1.717 174.590 176.300 0.012 0.000 1.025 61 R CA -0.845 55.269 56.100 0.022 0.000 0.914 61 R CB 0.008 30.326 30.300 0.030 0.000 1.236 61 R HN -0.287 nan 8.270 nan 0.000 0.465 62 D N 0.540 120.944 120.400 0.007 0.000 2.389 62 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 62 D C -0.586 175.707 176.300 -0.012 0.000 1.128 62 D CA 0.176 54.174 54.000 -0.003 0.000 0.884 62 D CB 0.874 41.672 40.800 -0.004 0.000 1.194 62 D HN 0.526 nan 8.370 nan 0.000 0.441 63 D N 1.082 121.469 120.400 -0.023 0.000 2.508 63 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 63 D C -0.774 175.497 176.300 -0.049 0.000 1.171 63 D CA -0.238 53.737 54.000 -0.042 0.000 1.006 63 D CB -0.376 40.394 40.800 -0.050 0.000 1.073 63 D HN 0.265 nan 8.370 nan 0.000 0.513 64 S N 1.521 117.195 115.700 -0.043 0.000 2.611 64 S HA 0.475 4.945 4.470 -0.000 0.000 0.268 64 S C -2.434 172.147 174.600 -0.032 0.000 1.156 64 S CA -1.101 57.074 58.200 -0.042 0.000 0.817 64 S CB 1.728 64.911 63.200 -0.028 0.000 1.122 64 S HN -0.074 nan 8.310 nan 0.000 0.466 65 P HA -0.039 nan 4.420 nan 0.000 0.216 65 P C 0.884 178.198 177.300 0.023 0.000 1.150 65 P CA 1.421 64.517 63.100 -0.007 0.000 0.837 65 P CB 0.022 31.710 31.700 -0.021 0.000 0.786 66 E N -0.728 119.474 120.200 0.003 0.000 2.072 66 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 66 E C 2.296 178.904 176.600 0.013 0.000 0.985 66 E CA 1.558 57.959 56.400 0.001 0.000 0.801 66 E CB -1.496 28.200 29.700 -0.007 0.000 0.750 66 E HN 0.195 nan 8.360 nan 0.000 0.452 67 G N 0.813 109.621 108.800 0.012 0.000 2.418 67 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 67 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 67 G C 1.644 176.569 174.900 0.041 0.000 1.158 67 G CA 0.859 45.971 45.100 0.020 0.000 0.771 67 G HN 0.181 nan 8.290 nan 0.000 0.545 68 I N 0.330 120.931 120.570 0.053 0.000 2.163 68 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 68 I C 2.795 178.999 176.117 0.145 0.000 1.085 68 I CA 0.622 61.986 61.300 0.106 0.000 1.347 68 I CB -0.395 37.689 38.000 0.141 0.000 1.044 68 I HN 0.027 nan 8.210 nan 0.000 0.408 69 V N 1.043 121.033 119.914 0.127 0.000 2.287 69 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 69 V C 2.562 178.696 176.094 0.067 0.000 1.053 69 V CA 2.107 64.439 62.300 0.053 0.000 1.027 69 V CB -0.705 31.071 31.823 -0.077 0.000 0.646 69 V HN 0.425 nan 8.190 nan 0.000 0.447 70 K N 0.068 120.500 120.400 0.052 0.000 2.002 70 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 70 K C 2.271 178.932 176.600 0.101 0.000 1.048 70 K CA 2.190 58.516 56.287 0.065 0.000 0.930 70 K CB -0.217 32.309 32.500 0.044 0.000 0.714 70 K HN 0.576 nan 8.250 nan 0.000 0.438 71 E N 0.555 120.814 120.200 0.100 0.000 2.058 71 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 71 E C 2.036 178.750 176.600 0.189 0.000 0.997 71 E CA 1.512 57.989 56.400 0.127 0.000 0.801 71 E CB -0.102 29.648 29.700 0.084 0.000 0.746 71 E HN 0.376 nan 8.360 nan 0.000 0.450 72 I N 0.795 121.462 120.570 0.163 0.000 2.163 72 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 72 I C 2.696 178.940 176.117 0.212 0.000 1.085 72 I CA 1.446 62.855 61.300 0.181 0.000 1.347 72 I CB -0.274 37.763 38.000 0.063 0.000 1.044 72 I HN 0.137 nan 8.210 nan 0.000 0.408 73 K N 1.247 121.777 120.400 0.216 0.000 2.057 73 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 73 K C 1.925 178.603 176.600 0.129 0.000 1.049 73 K CA 1.667 58.069 56.287 0.192 0.000 0.931 73 K CB -0.023 32.609 32.500 0.221 0.000 0.714 73 K HN 0.329 nan 8.250 nan 0.000 0.440 74 E N -0.704 119.581 120.200 0.143 0.000 2.106 74 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 74 E C 1.720 178.389 176.600 0.115 0.000 0.984 74 E CA 1.281 57.747 56.400 0.110 0.000 0.806 74 E CB -0.223 29.547 29.700 0.116 0.000 0.750 74 E HN 0.480 nan 8.360 nan 0.000 0.458 75 W N 1.924 123.247 121.300 0.037 0.000 2.379 75 W HA -0.082 4.578 4.660 -0.000 0.000 0.307 75 W C 2.111 178.609 176.519 -0.036 0.000 1.200 75 W CA 1.263 58.617 57.345 0.015 0.000 1.297 75 W CB 0.057 29.566 29.460 0.081 0.000 1.140 75 W HN -0.182 nan 8.180 nan 0.000 0.507 76 R N -0.070 120.480 120.500 0.084 0.000 2.120 76 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 76 R C 2.315 178.463 176.300 -0.252 0.000 1.123 76 R CA 1.445 57.456 56.100 -0.149 0.000 0.975 76 R CB -0.777 29.511 30.300 -0.021 0.000 0.866 76 R HN 0.256 nan 8.270 nan 0.000 0.446 77 A N 1.094 123.822 122.820 -0.154 0.000 1.897 77 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 77 A C 2.306 179.776 177.584 -0.190 0.000 1.181 77 A CA 1.311 53.268 52.037 -0.134 0.000 0.620 77 A CB -0.485 18.478 19.000 -0.061 0.000 0.821 77 A HN 0.352 nan 8.150 nan 0.000 0.443 78 A N -0.362 122.320 122.820 -0.229 0.000 2.125 78 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 78 A C 1.504 178.878 177.584 -0.349 0.000 1.156 78 A CA 1.348 53.238 52.037 -0.246 0.000 0.671 78 A CB -0.389 18.477 19.000 -0.223 0.000 0.794 78 A HN 0.542 nan 8.150 nan 0.000 0.459 79 N N -0.869 117.526 118.700 -0.507 0.000 2.234 79 N HA 0.178 4.918 4.740 -0.000 0.000 0.227 79 N C 0.811 176.116 175.510 -0.343 0.000 1.151 79 N CA 0.673 53.410 53.050 -0.523 0.000 0.865 79 N CB 0.599 38.519 38.487 -0.945 0.000 1.066 79 N HN 0.501 nan 8.380 nan 0.000 0.515 80 G N 1.723 110.372 108.800 -0.251 0.000 2.283 80 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 80 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 80 G C -0.046 174.760 174.900 -0.156 0.000 1.029 80 G CA 0.605 45.603 45.100 -0.170 0.000 0.840 80 G HN 0.300 nan 8.290 nan 0.000 0.505 81 K N 0.647 120.936 120.400 -0.186 0.000 2.118 81 K HA 0.495 4.815 4.320 -0.000 0.000 0.254 81 K C -2.019 174.512 176.600 -0.116 0.000 0.961 81 K CA -1.932 54.270 56.287 -0.140 0.000 0.876 81 K CB 1.653 34.065 32.500 -0.145 0.000 1.077 81 K HN 0.050 nan 8.250 nan 0.000 0.440 82 P HA -0.036 nan 4.420 nan 0.000 0.265 82 P C -0.228 176.994 177.300 -0.131 0.000 1.193 82 P CA -0.011 63.037 63.100 -0.086 0.000 0.765 82 P CB 0.713 32.374 31.700 -0.064 0.000 0.823 83 G N 2.170 110.904 108.800 -0.110 0.000 2.531 83 G HA2 0.445 4.405 3.960 -0.000 0.000 0.281 83 G HA3 0.445 4.405 3.960 -0.000 0.000 0.281 83 G C -0.565 174.235 174.900 -0.166 0.000 1.382 83 G CA -0.806 44.199 45.100 -0.158 0.000 1.045 83 G HN 0.295 nan 8.290 nan 0.000 0.533 84 F N -0.036 119.906 119.950 -0.014 0.000 2.539 84 F HA 0.232 4.759 4.527 -0.000 0.000 0.340 84 F C 1.294 177.117 175.800 0.039 0.000 1.185 84 F CA 0.172 58.183 58.000 0.019 0.000 1.333 84 F CB 0.708 39.712 39.000 0.007 0.000 1.152 84 F HN 0.213 nan 8.300 nan 0.000 0.602 85 K N 1.816 122.382 120.400 0.276 0.000 2.382 85 K HA 0.016 4.336 4.320 -0.000 0.000 0.275 85 K C 0.308 176.994 176.600 0.143 0.000 1.009 85 K CA -0.524 55.861 56.287 0.164 0.000 0.970 85 K CB 0.635 33.222 32.500 0.145 0.000 0.934 85 K HN 0.575 nan 8.250 nan 0.000 0.479 86 Q N 1.299 121.155 119.800 0.093 0.000 2.986 86 Q HA 0.445 4.785 4.340 -0.000 0.000 0.310 86 Q C 0.513 176.546 176.000 0.056 0.000 1.148 86 Q CA 0.089 55.935 55.803 0.071 0.000 0.373 86 Q CB 0.178 28.947 28.738 0.053 0.000 5.539 86 Q HN 0.886 nan 8.270 nan 0.000 0.325 87 G N 0.000 108.825 108.800 0.041 0.000 5.446 87 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 87 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 87 G CA 0.000 nan 45.100 nan 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925