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 1qr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVRGIKQ LQARSGGRGG WMEWDREINN DATA SEQUENCE YTSLIHSLIE ESQNQQEK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 G N 1.321 110.121 108.800 -0.000 0.000 5.356 2 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.309 2 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.309 2 G C 0.787 175.686 174.900 -0.000 0.000 1.451 2 G CA 0.637 45.737 45.100 -0.000 0.000 0.978 2 G HN 0.786 nan 8.290 nan 0.000 0.771 3 I N 2.112 122.682 120.570 -0.000 0.000 2.546 3 I HA -0.016 4.152 4.170 -0.003 0.000 0.255 3 I C 2.733 178.849 176.117 -0.001 0.000 1.163 3 I CA 1.447 62.747 61.300 -0.001 0.000 1.457 3 I CB 0.037 38.036 38.000 -0.000 0.000 1.092 3 I HN 0.318 nan 8.210 nan 0.000 0.434 4 V N -0.456 119.457 119.914 -0.001 0.000 2.591 4 V HA -0.169 3.949 4.120 -0.003 0.000 0.249 4 V C 2.155 178.248 176.094 -0.001 0.000 1.053 4 V CA 1.136 63.435 62.300 -0.001 0.000 1.068 4 V CB -0.730 31.092 31.823 -0.001 0.000 0.689 4 V HN 0.418 nan 8.190 nan 0.000 0.462 5 Q N -0.227 119.573 119.800 -0.001 0.000 2.488 5 Q HA -0.101 4.238 4.340 -0.003 0.000 0.211 5 Q C 2.080 178.080 176.000 -0.001 0.000 0.967 5 Q CA 0.805 56.608 55.803 -0.001 0.000 0.926 5 Q CB -0.003 28.735 28.738 -0.001 0.000 0.992 5 Q HN 0.619 nan 8.270 nan 0.000 0.506 6 Q N 0.125 119.924 119.800 -0.001 0.000 2.259 6 Q HA 0.010 4.348 4.340 -0.003 0.000 0.201 6 Q C 1.562 177.561 176.000 -0.002 0.000 0.938 6 Q CA 0.557 56.360 55.803 -0.001 0.000 0.872 6 Q CB 0.336 29.074 28.738 -0.001 0.000 0.971 6 Q HN 0.441 nan 8.270 nan 0.000 0.494 7 Q N 0.261 120.060 119.800 -0.002 0.000 2.437 7 Q HA -0.051 4.287 4.340 -0.003 0.000 0.210 7 Q C 1.608 177.606 176.000 -0.003 0.000 0.972 7 Q CA 0.532 56.333 55.803 -0.002 0.000 0.903 7 Q CB 0.083 28.820 28.738 -0.002 0.000 0.967 7 Q HN 0.335 nan 8.270 nan 0.000 0.486 8 N N -0.005 118.693 118.700 -0.003 0.000 2.305 8 N HA -0.087 4.652 4.740 -0.003 0.000 0.179 8 N C 1.263 176.771 175.510 -0.004 0.000 1.019 8 N CA 0.456 53.504 53.050 -0.004 0.000 0.869 8 N CB 0.291 38.776 38.487 -0.003 0.000 1.000 8 N HN 0.182 nan 8.380 nan 0.000 0.431 9 N N 1.441 120.139 118.700 -0.003 0.000 2.142 9 N HA -0.058 4.680 4.740 -0.003 0.000 0.186 9 N C 1.913 177.421 175.510 -0.003 0.000 1.023 9 N CA 0.558 53.606 53.050 -0.002 0.000 0.852 9 N CB -0.390 38.097 38.487 -0.001 0.000 0.998 9 N HN 0.282 nan 8.380 nan 0.000 0.424 10 L N 0.225 121.446 121.223 -0.004 0.000 2.083 10 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 10 L C 2.201 179.067 176.870 -0.007 0.000 1.083 10 L CA 0.641 55.478 54.840 -0.004 0.000 0.752 10 L CB -0.299 41.758 42.059 -0.004 0.000 0.899 10 L HN 0.143 nan 8.230 nan 0.000 0.433 11 L N -0.372 120.846 121.223 -0.008 0.000 2.109 11 L HA -0.123 4.215 4.340 -0.003 0.000 0.207 11 L C 2.696 179.555 176.870 -0.018 0.000 1.086 11 L CA 1.489 56.321 54.840 -0.013 0.000 0.760 11 L CB -0.365 41.687 42.059 -0.012 0.000 0.910 11 L HN 0.048 nan 8.230 nan 0.000 0.437 12 R N -0.614 119.878 120.500 -0.013 0.000 2.092 12 R HA -0.074 4.264 4.340 -0.003 0.000 0.231 12 R C 2.228 178.521 176.300 -0.011 0.000 1.119 12 R CA 1.174 57.268 56.100 -0.011 0.000 0.970 12 R CB -0.565 29.734 30.300 -0.003 0.000 0.864 12 R HN 0.503 nan 8.270 nan 0.000 0.440 13 A N 0.998 123.813 122.820 -0.008 0.000 1.930 13 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 13 A C 2.089 179.665 177.584 -0.013 0.000 1.175 13 A CA 1.081 53.114 52.037 -0.006 0.000 0.627 13 A CB -0.335 18.663 19.000 -0.003 0.000 0.815 13 A HN 0.171 nan 8.150 nan 0.000 0.443 14 I N -0.528 120.030 120.570 -0.020 0.000 2.286 14 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 14 I C 2.421 178.506 176.117 -0.052 0.000 1.104 14 I CA 1.330 62.614 61.300 -0.026 0.000 1.397 14 I CB -0.317 37.671 38.000 -0.021 0.000 1.072 14 I HN 0.406 nan 8.210 nan 0.000 0.417 15 E N 0.872 121.030 120.200 -0.070 0.000 2.110 15 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 15 E C 2.284 178.762 176.600 -0.204 0.000 0.988 15 E CA 1.300 57.613 56.400 -0.145 0.000 0.804 15 E CB -0.161 29.466 29.700 -0.121 0.000 0.745 15 E HN 0.516 nan 8.360 nan 0.000 0.458 16 A N 1.031 123.807 122.820 -0.074 0.000 1.930 16 A HA -0.164 4.154 4.320 -0.003 0.000 0.215 16 A C 2.034 179.630 177.584 0.019 0.000 1.176 16 A CA 0.858 52.903 52.037 0.014 0.000 0.632 16 A CB -0.206 18.823 19.000 0.048 0.000 0.819 16 A HN 0.127 nan 8.150 nan 0.000 0.445 17 Q N -1.052 118.743 119.800 -0.008 0.000 2.124 17 Q HA -0.253 4.086 4.340 -0.003 0.000 0.202 17 Q C 2.239 178.240 176.000 0.002 0.000 0.977 17 Q CA 1.678 57.483 55.803 0.003 0.000 0.850 17 Q CB -0.152 28.582 28.738 -0.007 0.000 0.901 17 Q HN 0.707 nan 8.270 nan 0.000 0.429 18 Q N 0.221 119.997 119.800 -0.040 0.000 2.170 18 Q HA -0.163 4.175 4.340 -0.003 0.000 0.203 18 Q C 1.233 177.241 176.000 0.012 0.000 0.976 18 Q CA 1.683 57.465 55.803 -0.035 0.000 0.858 18 Q CB -0.137 28.553 28.738 -0.080 0.000 0.907 18 Q HN 0.568 nan 8.270 nan 0.000 0.433 19 H N -1.238 117.845 119.070 0.022 0.000 2.428 19 H HA 0.032 4.586 4.556 -0.003 0.000 0.296 19 H C 1.721 177.058 175.328 0.015 0.000 1.062 19 H CA 0.842 56.900 56.048 0.016 0.000 1.350 19 H CB 0.287 30.052 29.762 0.004 0.000 1.403 19 H HN 0.195 nan 8.280 nan 0.000 0.533 20 L N 0.074 121.376 121.223 0.131 0.000 2.109 20 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 20 L C 1.886 178.790 176.870 0.056 0.000 1.086 20 L CA 0.309 55.194 54.840 0.075 0.000 0.760 20 L CB 0.014 42.103 42.059 0.050 0.000 0.910 20 L HN 0.316 nan 8.230 nan 0.000 0.437 21 L N -0.197 121.055 121.223 0.049 0.000 2.056 21 L HA -0.230 4.108 4.340 -0.003 0.000 0.207 21 L C 2.419 179.312 176.870 0.038 0.000 1.078 21 L CA 1.793 56.651 54.840 0.030 0.000 0.749 21 L CB -0.887 41.179 42.059 0.011 0.000 0.901 21 L HN 0.303 nan 8.230 nan 0.000 0.433 22 Q N -1.323 118.516 119.800 0.064 0.000 2.297 22 Q HA -0.101 4.237 4.340 -0.003 0.000 0.204 22 Q C 2.258 178.294 176.000 0.059 0.000 0.962 22 Q CA 0.752 56.595 55.803 0.067 0.000 0.879 22 Q CB 0.079 28.885 28.738 0.114 0.000 0.947 22 Q HN 0.459 nan 8.270 nan 0.000 0.462 23 L N -0.139 121.119 121.223 0.058 0.000 2.131 23 L HA -0.121 4.217 4.340 -0.003 0.000 0.206 23 L C 2.549 179.440 176.870 0.035 0.000 1.087 23 L CA 1.527 56.391 54.840 0.040 0.000 0.767 23 L CB -0.545 41.535 42.059 0.035 0.000 0.917 23 L HN 0.390 nan 8.230 nan 0.000 0.441 24 T N -3.758 110.819 114.554 0.039 0.000 2.904 24 T HA -0.084 4.265 4.350 -0.003 0.000 0.267 24 T C 1.768 176.505 174.700 0.061 0.000 1.059 24 T CA 0.816 62.941 62.100 0.041 0.000 1.137 24 T CB -0.510 68.383 68.868 0.041 0.000 0.879 24 T HN 0.060 nan 8.240 nan 0.000 0.467 25 V N 1.467 121.422 119.914 0.068 0.000 2.427 25 V HA -0.027 4.091 4.120 -0.003 0.000 0.248 25 V C 2.938 179.090 176.094 0.096 0.000 1.051 25 V CA 1.834 64.199 62.300 0.109 0.000 1.048 25 V CB -0.717 31.129 31.823 0.038 0.000 0.666 25 V HN 0.427 nan 8.190 nan 0.000 0.456 26 R N 0.426 120.958 120.500 0.054 0.000 2.075 26 R HA -0.091 4.247 4.340 -0.003 0.000 0.232 26 R C 2.309 178.619 176.300 0.016 0.000 1.126 26 R CA 1.638 57.759 56.100 0.035 0.000 0.963 26 R CB -0.741 29.574 30.300 0.026 0.000 0.858 26 R HN 0.505 nan 8.270 nan 0.000 0.435 27 G N 0.541 109.350 108.800 0.014 0.000 2.422 27 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.218 27 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.218 27 G C 1.424 176.306 174.900 -0.031 0.000 1.146 27 G CA 0.855 45.952 45.100 -0.006 0.000 0.769 27 G HN 0.282 nan 8.290 nan 0.000 0.547 28 I N -0.019 120.540 120.570 -0.018 0.000 2.252 28 I HA -0.097 4.071 4.170 -0.003 0.000 0.245 28 I C 2.778 178.784 176.117 -0.185 0.000 1.102 28 I CA 1.090 62.335 61.300 -0.091 0.000 1.385 28 I CB -0.101 37.887 38.000 -0.021 0.000 1.064 28 I HN 0.062 nan 8.210 nan 0.000 0.414 29 K N 0.451 120.799 120.400 -0.087 0.000 2.063 29 K HA -0.252 4.067 4.320 -0.003 0.000 0.208 29 K C 2.176 178.698 176.600 -0.130 0.000 1.048 29 K CA 1.386 57.605 56.287 -0.114 0.000 0.928 29 K CB -0.157 32.348 32.500 0.009 0.000 0.713 29 K HN 0.260 nan 8.250 nan 0.000 0.442 30 Q N 0.173 119.924 119.800 -0.081 0.000 2.297 30 Q HA -0.091 4.247 4.340 -0.003 0.000 0.204 30 Q C 1.777 177.723 176.000 -0.089 0.000 0.962 30 Q CA 0.817 56.580 55.803 -0.065 0.000 0.879 30 Q CB 0.167 28.883 28.738 -0.037 0.000 0.947 30 Q HN 0.345 nan 8.270 nan 0.000 0.462 31 L N -0.067 121.078 121.223 -0.129 0.000 2.131 31 L HA -0.140 4.198 4.340 -0.003 0.000 0.206 31 L C 2.348 179.105 176.870 -0.189 0.000 1.087 31 L CA 0.900 55.658 54.840 -0.136 0.000 0.767 31 L CB -0.084 41.893 42.059 -0.138 0.000 0.917 31 L HN 0.264 nan 8.230 nan 0.000 0.441 32 Q N -0.384 119.208 119.800 -0.347 0.000 2.083 32 Q HA -0.127 4.211 4.340 -0.003 0.000 0.198 32 Q C 2.404 178.292 176.000 -0.187 0.000 0.969 32 Q CA 1.346 56.845 55.803 -0.506 0.000 0.838 32 Q CB -0.235 27.740 28.738 -1.272 0.000 0.900 32 Q HN 0.510 nan 8.270 nan 0.000 0.436 33 A N 1.755 124.489 122.820 -0.143 0.000 1.849 33 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 33 A C 1.526 179.108 177.584 -0.003 0.000 1.202 33 A CA 1.131 53.148 52.037 -0.033 0.000 0.629 33 A CB -0.501 18.480 19.000 -0.032 0.000 0.834 33 A HN 0.142 nan 8.150 nan 0.000 0.447 34 R N 0.674 121.162 120.500 -0.021 0.000 4.154 34 R HA 0.157 4.495 4.340 -0.003 0.000 0.186 34 R C -0.239 176.063 176.300 0.002 0.000 1.750 34 R CA 0.746 56.842 56.100 -0.006 0.000 1.431 34 R CB -0.456 29.836 30.300 -0.013 0.000 1.383 34 R HN 0.697 nan 8.270 nan 0.000 0.788 35 S N -1.651 114.065 115.700 0.026 0.000 4.504 35 S HA 0.072 4.541 4.470 -0.003 0.000 0.056 35 S C 0.470 175.117 174.600 0.078 0.000 0.859 35 S CA -0.348 57.878 58.200 0.043 0.000 0.883 35 S CB -0.534 62.690 63.200 0.040 0.000 0.592 35 S HN 0.723 nan 8.310 nan 0.000 0.782 36 G N 1.716 110.561 108.800 0.073 0.000 2.552 36 G HA2 0.201 4.159 3.960 -0.003 0.000 0.267 36 G HA3 0.201 4.159 3.960 -0.003 0.000 0.267 36 G C 1.353 176.347 174.900 0.157 0.000 1.174 36 G CA 0.797 45.950 45.100 0.088 0.000 0.955 36 G HN 2.137 nan 8.290 nan 0.000 0.546 37 G N -0.462 108.450 108.800 0.186 0.000 2.505 37 G HA2 0.030 3.988 3.960 -0.003 0.000 0.542 37 G HA3 0.030 3.988 3.960 -0.003 0.000 0.542 37 G C 0.990 176.104 174.900 0.358 0.000 1.383 37 G CA 2.290 47.572 45.100 0.305 0.000 0.915 37 G HN 2.119 nan 8.290 nan 0.000 0.515 38 R N -2.295 118.626 120.500 0.701 0.000 3.728 38 R HA -0.185 4.153 4.340 -0.003 0.000 0.478 38 R C 1.762 178.248 176.300 0.309 0.000 0.932 38 R CA 2.334 58.735 56.100 0.503 0.000 1.317 38 R CB -1.915 28.521 30.300 0.227 0.000 1.987 38 R HN 1.577 nan 8.270 nan 0.000 0.509 39 G N -1.076 107.838 108.800 0.190 0.000 2.673 39 G HA2 0.141 4.099 3.960 -0.003 0.000 0.208 39 G HA3 0.141 4.099 3.960 -0.003 0.000 0.208 39 G C 1.178 176.094 174.900 0.027 0.000 1.128 39 G CA 0.735 45.887 45.100 0.087 0.000 0.805 39 G HN 0.325 nan 8.290 nan 0.000 0.526 40 G N -0.889 107.851 108.800 -0.100 0.000 3.042 40 G HA2 0.043 4.001 3.960 -0.003 0.000 0.212 40 G HA3 0.043 4.001 3.960 -0.003 0.000 0.212 40 G C 0.851 175.615 174.900 -0.226 0.000 1.166 40 G CA -0.208 44.757 45.100 -0.225 0.000 0.767 40 G HN 0.319 nan 8.290 nan 0.000 0.546 41 W N 0.539 121.860 121.300 0.036 0.000 3.330 41 W HA 0.297 4.956 4.660 -0.002 0.000 0.348 41 W C 1.453 178.081 176.519 0.182 0.000 1.205 41 W CA -0.473 56.926 57.345 0.090 0.000 1.841 41 W CB 0.007 29.482 29.460 0.026 0.000 1.084 41 W HN 0.129 nan 8.180 nan 0.000 0.665 42 M N -0.060 119.703 119.600 0.272 0.000 2.108 42 M HA -0.209 4.269 4.480 -0.003 0.000 0.261 42 M C 1.945 178.364 176.300 0.199 0.000 1.066 42 M CA 1.758 57.181 55.300 0.205 0.000 1.107 42 M CB -1.308 31.364 32.600 0.120 0.000 1.356 42 M HN -0.037 nan 8.290 nan 0.000 0.406 43 E N -0.497 119.816 120.200 0.188 0.000 2.106 43 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 43 E C 1.830 178.571 176.600 0.235 0.000 0.984 43 E CA 1.313 57.811 56.400 0.164 0.000 0.806 43 E CB -0.455 29.322 29.700 0.128 0.000 0.750 43 E HN 0.485 nan 8.360 nan 0.000 0.458 44 W N 1.367 122.752 121.300 0.142 0.000 2.358 44 W HA -0.134 4.524 4.660 -0.003 0.000 0.303 44 W C 1.427 178.021 176.519 0.126 0.000 1.208 44 W CA 2.009 59.454 57.345 0.167 0.000 1.274 44 W CB -0.266 29.373 29.460 0.300 0.000 1.138 44 W HN 0.075 nan 8.180 nan 0.000 0.515 45 D N -0.500 120.079 120.400 0.298 0.000 2.117 45 D HA -0.187 4.452 4.640 -0.003 0.000 0.197 45 D C 2.205 178.491 176.300 -0.022 0.000 0.987 45 D CA 1.363 55.416 54.000 0.088 0.000 0.829 45 D CB -0.568 40.342 40.800 0.183 0.000 0.961 45 D HN 0.173 nan 8.370 nan 0.000 0.460 46 R N 0.572 121.090 120.500 0.030 0.000 2.083 46 R HA -0.138 4.200 4.340 -0.003 0.000 0.237 46 R C 2.060 178.329 176.300 -0.051 0.000 1.137 46 R CA 1.302 57.398 56.100 -0.006 0.000 0.951 46 R CB -0.042 30.269 30.300 0.019 0.000 0.851 46 R HN 0.351 nan 8.270 nan 0.000 0.434 47 E N 0.067 120.239 120.200 -0.048 0.000 2.072 47 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 47 E C 2.048 178.635 176.600 -0.022 0.000 0.985 47 E CA 0.887 57.271 56.400 -0.027 0.000 0.801 47 E CB -0.025 29.693 29.700 0.030 0.000 0.750 47 E HN 0.279 nan 8.360 nan 0.000 0.452 48 I N 1.875 122.325 120.570 -0.201 0.000 2.179 48 I HA -0.258 3.911 4.170 -0.003 0.000 0.242 48 I C 1.834 177.872 176.117 -0.132 0.000 1.088 48 I CA 1.450 62.603 61.300 -0.245 0.000 1.357 48 I CB -1.276 36.430 38.000 -0.490 0.000 1.051 48 I HN 0.165 nan 8.210 nan 0.000 0.409 49 N N 1.059 119.683 118.700 -0.126 0.000 2.069 49 N HA -0.213 4.526 4.740 -0.003 0.000 0.191 49 N C 1.559 176.997 175.510 -0.120 0.000 1.031 49 N CA 1.380 54.366 53.050 -0.106 0.000 0.852 49 N CB -0.193 38.250 38.487 -0.073 0.000 1.018 49 N HN 0.344 nan 8.380 nan 0.000 0.423 50 N N 0.280 118.903 118.700 -0.130 0.000 2.104 50 N HA -0.142 4.596 4.740 -0.003 0.000 0.190 50 N C 1.304 176.678 175.510 -0.227 0.000 1.024 50 N CA 1.147 54.080 53.050 -0.194 0.000 0.853 50 N CB -0.420 37.908 38.487 -0.264 0.000 1.008 50 N HN 0.357 nan 8.380 nan 0.000 0.424 51 Y N 0.789 121.006 120.300 -0.139 0.000 2.373 51 Y HA -0.006 4.542 4.550 -0.004 0.000 0.293 51 Y C 2.393 178.188 175.900 -0.176 0.000 1.129 51 Y CA 0.945 58.964 58.100 -0.135 0.000 1.226 51 Y CB -0.452 37.930 38.460 -0.130 0.000 1.000 51 Y HN 0.049 nan 8.280 nan 0.000 0.549 52 T N -1.632 112.867 114.554 -0.092 0.000 2.857 52 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 52 T C 2.216 176.602 174.700 -0.522 0.000 1.048 52 T CA 1.475 63.389 62.100 -0.309 0.000 1.139 52 T CB -0.289 68.385 68.868 -0.324 0.000 0.874 52 T HN 0.194 nan 8.240 nan 0.000 0.455 53 S N 0.927 116.442 115.700 -0.307 0.000 2.368 53 S HA 0.005 4.474 4.470 -0.003 0.000 0.224 53 S C 1.878 176.409 174.600 -0.115 0.000 1.029 53 S CA 0.624 58.697 58.200 -0.212 0.000 0.988 53 S CB -0.300 62.822 63.200 -0.129 0.000 0.838 53 S HN 0.171 nan 8.310 nan 0.000 0.462 54 L N 1.430 122.594 121.223 -0.098 0.000 2.083 54 L HA 0.020 4.358 4.340 -0.003 0.000 0.209 54 L C 1.967 178.838 176.870 0.003 0.000 1.083 54 L CA 1.459 56.274 54.840 -0.042 0.000 0.752 54 L CB -0.843 41.191 42.059 -0.041 0.000 0.899 54 L HN 0.335 nan 8.230 nan 0.000 0.433 55 I N -1.820 118.752 120.570 0.003 0.000 2.202 55 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 55 I C 2.460 178.664 176.117 0.145 0.000 1.091 55 I CA 0.780 62.116 61.300 0.059 0.000 1.368 55 I CB -0.503 37.533 38.000 0.059 0.000 1.058 55 I HN 0.274 nan 8.210 nan 0.000 0.410 56 H N 0.333 119.394 119.070 -0.014 0.000 2.387 56 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 56 H C 2.597 177.915 175.328 -0.016 0.000 1.099 56 H CA 1.338 57.374 56.048 -0.020 0.000 1.315 56 H CB -0.526 29.227 29.762 -0.016 0.000 1.380 56 H HN 0.185 nan 8.280 nan 0.000 0.513 57 S N -0.037 115.732 115.700 0.116 0.000 2.383 57 S HA -0.073 4.396 4.470 -0.003 0.000 0.227 57 S C 2.126 176.748 174.600 0.036 0.000 1.026 57 S CA 0.495 58.728 58.200 0.054 0.000 0.981 57 S CB -0.096 63.120 63.200 0.027 0.000 0.818 57 S HN 0.106 nan 8.310 nan 0.000 0.472 58 L N 1.476 122.722 121.223 0.038 0.000 2.056 58 L HA 0.083 4.422 4.340 -0.003 0.000 0.207 58 L C 1.978 178.860 176.870 0.019 0.000 1.078 58 L CA 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