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 1qr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQATVWGIKQ 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 0.000 174.601 174.600 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 3.472 112.273 108.800 0.001 0.000 2.421 2 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 2 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 2 G C 1.417 176.317 174.900 0.001 0.000 1.143 2 G CA 0.722 45.822 45.100 0.001 0.000 0.784 2 G HN 0.720 nan 8.290 nan 0.000 0.541 3 I N 0.860 121.430 120.570 0.001 0.000 2.226 3 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 3 I C 2.414 178.532 176.117 0.002 0.000 1.100 3 I CA 1.274 62.575 61.300 0.001 0.000 1.374 3 I CB -0.488 37.513 38.000 0.001 0.000 1.057 3 I HN 0.091 nan 8.210 nan 0.000 0.413 4 V N 1.693 121.608 119.914 0.002 0.000 2.307 4 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 4 V C 2.712 178.807 176.094 0.002 0.000 1.045 4 V CA 1.592 63.894 62.300 0.002 0.000 1.024 4 V CB -0.789 31.035 31.823 0.002 0.000 0.651 4 V HN 0.442 nan 8.190 nan 0.000 0.449 5 Q N -0.342 119.459 119.800 0.002 0.000 2.135 5 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 5 Q C 2.216 178.218 176.000 0.003 0.000 0.981 5 Q CA 1.719 57.523 55.803 0.002 0.000 0.856 5 Q CB -0.493 28.246 28.738 0.002 0.000 0.902 5 Q HN 0.626 nan 8.270 nan 0.000 0.425 6 Q N 0.837 120.638 119.800 0.003 0.000 2.119 6 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 6 Q C 1.823 177.825 176.000 0.003 0.000 0.972 6 Q CA 1.521 57.325 55.803 0.003 0.000 0.847 6 Q CB -0.059 28.680 28.738 0.002 0.000 0.903 6 Q HN 0.431 nan 8.270 nan 0.000 0.433 7 Q N -0.506 119.296 119.800 0.003 0.000 2.167 7 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 7 Q C 1.728 177.731 176.000 0.005 0.000 0.970 7 Q CA 1.392 57.197 55.803 0.004 0.000 0.855 7 Q CB -0.058 28.682 28.738 0.003 0.000 0.911 7 Q HN 0.593 nan 8.270 nan 0.000 0.438 8 N N 0.320 119.023 118.700 0.005 0.000 2.188 8 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 8 N C 1.377 176.892 175.510 0.008 0.000 1.018 8 N CA 0.889 53.943 53.050 0.006 0.000 0.858 8 N CB -0.074 38.416 38.487 0.005 0.000 0.989 8 N HN 0.256 nan 8.380 nan 0.000 0.426 9 N N 0.772 119.476 118.700 0.007 0.000 2.069 9 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 9 N C 1.585 177.100 175.510 0.009 0.000 1.031 9 N CA 0.756 53.811 53.050 0.008 0.000 0.852 9 N CB -0.031 38.459 38.487 0.006 0.000 1.018 9 N HN 0.158 nan 8.380 nan 0.000 0.423 10 L N 0.381 121.608 121.223 0.007 0.000 2.093 10 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 10 L C 2.298 179.173 176.870 0.009 0.000 1.085 10 L CA 0.490 55.334 54.840 0.007 0.000 0.755 10 L CB -0.315 41.747 42.059 0.005 0.000 0.904 10 L HN 0.253 nan 8.230 nan 0.000 0.435 11 L N 0.015 121.244 121.223 0.010 0.000 2.046 11 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 11 L C 2.703 179.583 176.870 0.018 0.000 1.077 11 L CA 1.658 56.505 54.840 0.012 0.000 0.747 11 L CB -0.453 41.613 42.059 0.011 0.000 0.896 11 L HN 0.078 nan 8.230 nan 0.000 0.432 12 R N -0.550 119.962 120.500 0.019 0.000 2.092 12 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 12 R C 2.259 178.579 176.300 0.033 0.000 1.119 12 R CA 1.156 57.273 56.100 0.028 0.000 0.970 12 R CB -0.642 29.672 30.300 0.023 0.000 0.864 12 R HN 0.521 nan 8.270 nan 0.000 0.440 13 A N 1.344 124.178 122.820 0.024 0.000 1.877 13 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 13 A C 2.148 179.746 177.584 0.024 0.000 1.186 13 A CA 1.239 53.290 52.037 0.023 0.000 0.620 13 A CB -0.449 18.559 19.000 0.014 0.000 0.822 13 A HN 0.166 nan 8.150 nan 0.000 0.443 14 I N -0.322 120.257 120.570 0.016 0.000 2.286 14 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 14 I C 2.482 178.604 176.117 0.007 0.000 1.115 14 I CA 1.588 62.892 61.300 0.007 0.000 1.392 14 I CB -0.355 37.647 38.000 0.002 0.000 1.065 14 I HN 0.426 nan 8.210 nan 0.000 0.418 15 E N 0.766 120.978 120.200 0.021 0.000 2.077 15 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 15 E C 2.367 179.010 176.600 0.072 0.000 0.989 15 E CA 1.333 57.745 56.400 0.019 0.000 0.800 15 E CB -0.232 29.502 29.700 0.056 0.000 0.746 15 E HN 0.534 nan 8.360 nan 0.000 0.452 16 A N 1.142 124.037 122.820 0.124 0.000 1.902 16 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 16 A C 2.048 179.704 177.584 0.121 0.000 1.181 16 A CA 1.326 53.467 52.037 0.173 0.000 0.623 16 A CB -0.404 18.653 19.000 0.094 0.000 0.818 16 A HN 0.168 nan 8.150 nan 0.000 0.443 17 Q N -1.386 118.448 119.800 0.057 0.000 2.167 17 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 17 Q C 2.272 178.281 176.000 0.015 0.000 0.970 17 Q CA 1.495 57.318 55.803 0.033 0.000 0.855 17 Q CB -0.096 28.649 28.738 0.011 0.000 0.911 17 Q HN 0.709 nan 8.270 nan 0.000 0.438 18 Q N -0.076 119.710 119.800 -0.023 0.000 2.079 18 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 18 Q C 1.660 177.620 176.000 -0.067 0.000 0.974 18 Q CA 1.600 57.357 55.803 -0.076 0.000 0.840 18 Q CB -0.112 28.550 28.738 -0.127 0.000 0.898 18 Q HN 0.478 nan 8.270 nan 0.000 0.430 19 H N -0.579 118.513 119.070 0.036 0.000 2.353 19 H HA -0.114 4.441 4.556 -0.000 0.000 0.300 19 H C 1.875 177.215 175.328 0.021 0.000 1.090 19 H CA 1.533 57.598 56.048 0.028 0.000 1.327 19 H CB -0.227 29.543 29.762 0.014 0.000 1.383 19 H HN 0.247 nan 8.280 nan 0.000 0.508 20 L N 0.927 122.233 121.223 0.137 0.000 2.017 20 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 20 L C 2.395 179.306 176.870 0.068 0.000 1.073 20 L CA 1.225 56.116 54.840 0.086 0.000 0.745 20 L CB -1.074 41.023 42.059 0.062 0.000 0.894 20 L HN 0.124 nan 8.230 nan 0.000 0.432 21 L N -0.983 120.266 121.223 0.043 0.000 2.042 21 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 21 L C 2.662 179.557 176.870 0.041 0.000 1.076 21 L CA 1.496 56.350 54.840 0.024 0.000 0.749 21 L CB -0.303 41.747 42.059 -0.015 0.000 0.893 21 L HN 0.393 nan 8.230 nan 0.000 0.432 22 Q N -1.001 118.827 119.800 0.047 0.000 2.084 22 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 22 Q C 2.343 178.421 176.000 0.129 0.000 0.978 22 Q CA 1.692 57.537 55.803 0.070 0.000 0.844 22 Q CB -0.230 28.550 28.738 0.070 0.000 0.898 22 Q HN 0.580 nan 8.270 nan 0.000 0.426 23 A N -0.081 122.813 122.820 0.122 0.000 1.930 23 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 23 A C 2.180 179.900 177.584 0.227 0.000 1.175 23 A CA 1.727 53.857 52.037 0.155 0.000 0.627 23 A CB -0.727 18.328 19.000 0.091 0.000 0.815 23 A HN 0.311 nan 8.150 nan 0.000 0.443 24 T N -0.348 114.298 114.554 0.153 0.000 2.746 24 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 24 T C 1.875 176.668 174.700 0.156 0.000 1.039 24 T CA 1.555 63.736 62.100 0.135 0.000 1.142 24 T CB -0.373 68.547 68.868 0.086 0.000 0.866 24 T HN 0.148 nan 8.240 nan 0.000 0.444 25 V N 0.007 120.014 119.914 0.155 0.000 2.343 25 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 25 V C 1.990 178.217 176.094 0.220 0.000 1.051 25 V CA 1.505 63.907 62.300 0.170 0.000 1.036 25 V CB -0.622 31.241 31.823 0.067 0.000 0.654 25 V HN 0.645 nan 8.190 nan 0.000 0.451 26 W N 1.355 122.691 121.300 0.061 0.000 2.363 26 W HA -0.087 4.573 4.660 -0.000 0.000 0.296 26 W C 2.299 178.849 176.519 0.051 0.000 1.212 26 W CA 1.779 59.159 57.345 0.059 0.000 1.260 26 W CB -0.673 28.814 29.460 0.045 0.000 1.131 26 W HN 0.242 nan 8.180 nan 0.000 0.530 27 G N 0.712 109.606 108.800 0.157 0.000 2.440 27 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 27 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 27 G C 1.497 176.303 174.900 -0.158 0.000 1.154 27 G CA 1.487 46.564 45.100 -0.040 0.000 0.767 27 G HN 0.353 nan 8.290 nan 0.000 0.552 28 I N 0.257 120.788 120.570 -0.066 0.000 2.226 28 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 28 I C 2.803 178.793 176.117 -0.213 0.000 1.100 28 I CA 1.104 62.328 61.300 -0.126 0.000 1.374 28 I CB -0.148 37.831 38.000 -0.036 0.000 1.057 28 I HN 0.096 nan 8.210 nan 0.000 0.413 29 K N 0.342 120.650 120.400 -0.154 0.000 2.063 29 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 29 K C 2.215 178.653 176.600 -0.270 0.000 1.048 29 K CA 1.206 57.392 56.287 -0.168 0.000 0.928 29 K CB -0.126 32.320 32.500 -0.089 0.000 0.713 29 K HN 0.299 nan 8.250 nan 0.000 0.442 30 Q N 0.713 120.243 119.800 -0.450 0.000 2.124 30 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 30 Q C 2.236 178.086 176.000 -0.250 0.000 0.977 30 Q CA 1.182 56.727 55.803 -0.430 0.000 0.850 30 Q CB -0.347 27.997 28.738 -0.656 0.000 0.901 30 Q HN 0.370 nan 8.270 nan 0.000 0.429 31 L N 0.452 121.536 121.223 -0.230 0.000 2.056 31 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 31 L C 2.530 179.317 176.870 -0.137 0.000 1.078 31 L CA 1.184 55.925 54.840 -0.164 0.000 0.749 31 L CB -0.324 41.637 42.059 -0.165 0.000 0.901 31 L HN 0.278 nan 8.230 nan 0.000 0.433 32 Q N -0.465 119.228 119.800 -0.178 0.000 2.124 32 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 32 Q C 2.395 178.402 176.000 0.011 0.000 0.977 32 Q CA 1.562 57.304 55.803 -0.102 0.000 0.850 32 Q CB -0.267 28.320 28.738 -0.253 0.000 0.901 32 Q HN 0.558 nan 8.270 nan 0.000 0.429 33 A N 0.926 123.726 122.820 -0.033 0.000 1.908 33 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 33 A C 1.899 179.478 177.584 -0.009 0.000 1.181 33 A CA 1.399 53.431 52.037 -0.009 0.000 0.627 33 A CB -0.277 18.696 19.000 -0.046 0.000 0.818 33 A HN 0.109 nan 8.150 nan 0.000 0.445 34 R N 1.056 121.536 120.500 -0.033 0.000 2.124 34 R HA -0.009 4.331 4.340 -0.000 0.000 0.215 34 R C 1.469 177.766 176.300 -0.005 0.000 1.145 34 R CA 1.412 57.497 56.100 -0.024 0.000 0.898 34 R CB -1.061 29.216 30.300 -0.037 0.000 0.790 34 R HN 0.440 nan 8.270 nan 0.000 0.458 35 S N 0.384 116.079 115.700 -0.008 0.000 3.679 35 S HA 0.222 4.692 4.470 -0.000 0.000 0.178 35 S C 0.880 175.508 174.600 0.047 0.000 0.971 35 S CA 0.546 58.751 58.200 0.009 0.000 1.090 35 S CB -0.953 62.243 63.200 -0.006 0.000 1.529 35 S HN 0.719 nan 8.310 nan 0.000 0.480 36 G N -0.291 108.534 108.800 0.042 0.000 2.255 36 G HA2 0.296 4.255 3.960 -0.000 0.000 0.196 36 G HA3 0.296 4.255 3.960 -0.000 0.000 0.196 36 G C 0.589 175.519 174.900 0.050 0.000 0.998 36 G CA -0.148 44.982 45.100 0.051 0.000 0.656 36 G HN 1.820 nan 8.290 nan 0.000 0.490 37 G N -0.589 108.254 108.800 0.071 0.000 2.757 37 G HA2 0.056 4.016 3.960 -0.000 0.000 0.638 37 G HA3 0.056 4.016 3.960 -0.000 0.000 0.638 37 G C 0.130 175.121 174.900 0.151 0.000 1.344 37 G CA 0.321 45.462 45.100 0.068 0.000 0.855 37 G HN 0.945 nan 8.290 nan 0.000 0.537 38 R N 0.374 120.956 120.500 0.138 0.000 2.476 38 R HA 0.237 4.577 4.340 -0.000 0.000 0.276 38 R C 2.434 178.803 176.300 0.115 0.000 0.941 38 R CA 0.624 56.879 56.100 0.258 0.000 1.088 38 R CB 0.673 31.112 30.300 0.231 0.000 1.216 38 R HN 0.774 nan 8.270 nan 0.000 0.533 39 G N 0.870 109.665 108.800 -0.007 0.000 2.440 39 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 39 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 39 G C 1.304 176.115 174.900 -0.148 0.000 1.154 39 G CA 0.967 46.036 45.100 -0.052 0.000 0.767 39 G HN 0.395 nan 8.290 nan 0.000 0.552 40 G N -0.840 107.735 108.800 -0.376 0.000 2.848 40 G HA2 0.048 4.008 3.960 -0.000 0.000 0.208 40 G HA3 0.048 4.008 3.960 -0.000 0.000 0.208 40 G C 0.904 175.398 174.900 -0.677 0.000 1.152 40 G CA -0.223 44.520 45.100 -0.596 0.000 0.789 40 G HN 0.543 nan 8.290 nan 0.000 0.531 41 W N -0.644 120.679 121.300 0.039 0.000 3.102 41 W HA 0.454 5.114 4.660 -0.000 0.000 0.401 41 W C 1.904 178.536 176.519 0.188 0.000 1.070 41 W CA -0.961 56.450 57.345 0.110 0.000 1.921 41 W CB 0.247 29.757 29.460 0.083 0.000 1.118 41 W HN 0.050 nan 8.180 nan 0.000 0.647 42 M N 0.379 120.128 119.600 0.248 0.000 2.117 42 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 42 M C 2.102 178.518 176.300 0.193 0.000 1.065 42 M CA 1.746 57.160 55.300 0.189 0.000 1.114 42 M CB -0.239 32.419 32.600 0.096 0.000 1.361 42 M HN -0.128 nan 8.290 nan 0.000 0.408 43 E N -1.245 119.072 120.200 0.195 0.000 2.106 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 43 E C 1.779 178.527 176.600 0.247 0.000 0.984 43 E CA 1.051 57.555 56.400 0.173 0.000 0.806 43 E CB -0.464 29.321 29.700 0.143 0.000 0.750 43 E HN 0.664 nan 8.360 nan 0.000 0.458 44 W N 2.678 124.084 121.300 0.176 0.000 2.355 44 W HA -0.159 4.501 4.660 0.000 0.000 0.309 44 W C 1.513 178.103 176.519 0.118 0.000 1.206 44 W CA 1.624 59.074 57.345 0.175 0.000 1.284 44 W CB -0.121 29.502 29.460 0.271 0.000 1.145 44 W HN -0.040 nan 8.180 nan 0.000 0.502 45 D N -0.341 120.217 120.400 0.263 0.000 2.123 45 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 45 D C 2.168 178.435 176.300 -0.055 0.000 0.992 45 D CA 1.679 55.706 54.000 0.046 0.000 0.833 45 D CB -0.564 40.337 40.800 0.168 0.000 0.954 45 D HN 0.214 nan 8.370 nan 0.000 0.455 46 R N 0.807 121.311 120.500 0.006 0.000 2.081 46 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 46 R C 2.101 178.341 176.300 -0.100 0.000 1.131 46 R CA 1.524 57.604 56.100 -0.033 0.000 0.960 46 R CB -0.079 30.221 30.300 0.001 0.000 0.856 46 R HN 0.225 nan 8.270 nan 0.000 0.436 47 E N 0.297 120.434 120.200 -0.104 0.000 2.051 47 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 47 E C 1.963 178.471 176.600 -0.154 0.000 0.991 47 E CA 1.307 57.621 56.400 -0.142 0.000 0.799 47 E CB 0.023 29.700 29.700 -0.039 0.000 0.748 47 E HN 0.305 nan 8.360 nan 0.000 0.449 48 I N 1.806 122.222 120.570 -0.256 0.000 2.179 48 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 48 I C 2.055 178.078 176.117 -0.156 0.000 1.088 48 I CA 1.074 62.221 61.300 -0.255 0.000 1.357 48 I CB -1.415 36.261 38.000 -0.541 0.000 1.051 48 I HN 0.208 nan 8.210 nan 0.000 0.409 49 N N 1.441 120.047 118.700 -0.156 0.000 2.120 49 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 49 N C 1.595 177.031 175.510 -0.123 0.000 1.024 49 N CA 1.313 54.297 53.050 -0.110 0.000 0.852 49 N CB -0.634 37.810 38.487 -0.071 0.000 1.003 49 N HN 0.512 nan 8.380 nan 0.000 0.424 50 N N -0.511 118.090 118.700 -0.166 0.000 2.142 50 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 50 N C 1.249 176.614 175.510 -0.242 0.000 1.023 50 N CA 0.707 53.624 53.050 -0.222 0.000 0.852 50 N CB -0.133 38.167 38.487 -0.312 0.000 0.998 50 N HN 0.210 nan 8.380 nan 0.000 0.424 51 Y N 1.264 121.487 120.300 -0.130 0.000 2.293 51 Y HA -0.090 4.459 4.550 -0.000 0.000 0.291 51 Y C 2.643 178.434 175.900 -0.182 0.000 1.137 51 Y CA 0.889 58.908 58.100 -0.135 0.000 1.202 51 Y CB -0.650 37.728 38.460 -0.136 0.000 0.990 51 Y HN 0.041 nan 8.280 nan 0.000 0.537 52 T N -1.327 113.171 114.554 -0.094 0.000 2.821 52 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 52 T C 2.210 176.663 174.700 -0.413 0.000 1.046 52 T CA 1.591 63.507 62.100 -0.307 0.000 1.139 52 T CB -0.306 68.383 68.868 -0.298 0.000 0.871 52 T HN 0.239 nan 8.240 nan 0.000 0.454 53 S N 1.193 116.775 115.700 -0.195 0.000 2.368 53 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 53 S C 2.013 176.583 174.600 -0.051 0.000 1.029 53 S CA 0.738 58.888 58.200 -0.084 0.000 0.988 53 S CB -0.392 62.780 63.200 -0.048 0.000 0.838 53 S HN 0.353 nan 8.310 nan 0.000 0.462 54 L N 0.722 121.911 121.223 -0.057 0.000 2.046 54 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 54 L C 2.143 179.011 176.870 -0.003 0.000 1.077 54 L CA 1.189 56.022 54.840 -0.012 0.000 0.747 54 L CB -0.560 41.515 42.059 0.027 0.000 0.896 54 L HN 0.299 nan 8.230 nan 0.000 0.432 55 I N -1.320 119.225 120.570 -0.042 0.000 2.202 55 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 55 I C 2.608 178.741 176.117 0.026 0.000 1.091 55 I CA 0.952 62.229 61.300 -0.039 0.000 1.368 55 I CB -0.493 37.448 38.000 -0.098 0.000 1.058 55 I HN 0.243 nan 8.210 nan 0.000 0.410 56 H N 0.298 119.353 119.070 -0.025 0.000 2.352 56 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 56 H C 2.601 177.917 175.328 -0.020 0.000 1.097 56 H CA 1.450 57.479 56.048 -0.032 0.000 1.311 56 H CB -0.532 29.211 29.762 -0.031 0.000 1.377 56 H HN 0.218 nan 8.280 nan 0.000 0.504 57 S N 0.202 115.970 115.700 0.114 0.000 2.359 57 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 57 S C 2.437 177.061 174.600 0.040 0.000 1.035 57 S CA 0.866 59.101 58.200 0.058 0.000 1.018 57 S CB -0.275 62.945 63.200 0.034 0.000 0.876 57 S HN 0.253 nan 8.310 nan 0.000 0.448 58 L N 0.704 121.949 121.223 0.036 0.000 2.141 58 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 58 L C 2.095 178.980 176.870 0.025 0.000 1.094 58 L CA 0.841 55.696 54.840 0.025 0.000 0.763 58 L CB -0.453 41.617 42.059 0.019 0.000 0.908 58 L HN 0.304 nan 8.230 nan 0.000 0.437 59 I N -0.523 120.069 120.570 0.036 0.000 2.202 59 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 59 I C 2.751 178.879 176.117 0.018 0.000 1.091 59 I CA 1.128 62.445 61.300 0.029 0.000 1.368 59 I CB -0.327 37.696 38.000 0.039 0.000 1.058 59 I HN 0.320 nan 8.210 nan 0.000 0.410 60 E N 1.387 121.599 120.200 0.020 0.000 2.077 60 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 60 E C 1.962 178.568 176.600 0.009 0.000 0.989 60 E CA 1.655 58.061 56.400 0.009 0.000 0.800 60 E CB -0.058 29.647 29.700 0.009 0.000 0.746 60 E HN 0.529 nan 8.360 nan 0.000 0.452 61 E N -0.077 120.131 120.200 0.013 0.000 2.085 61 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 61 E C 2.136 178.740 176.600 0.008 0.000 0.994 61 E CA 1.538 57.944 56.400 0.010 0.000 0.801 61 E CB 0.034 29.741 29.700 0.011 0.000 0.743 61 E HN 0.126 nan 8.360 nan 0.000 0.453 62 S N 0.500 116.205 115.700 0.009 0.000 2.368 62 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 62 S C 1.910 176.514 174.600 0.006 0.000 1.030 62 S CA 1.330 59.535 58.200 0.007 0.000 0.999 62 S CB -0.217 62.988 63.200 0.009 0.000 0.844 62 S HN 0.340 nan 8.310 nan 0.000 0.459 63 Q N 0.954 120.757 119.800 0.006 0.000 2.119 63 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 63 Q C 2.102 178.103 176.000 0.002 0.000 0.972 63 Q CA 1.028 56.833 55.803 0.003 0.000 0.847 63 Q CB -0.267 28.472 28.738 0.002 0.000 0.903 63 Q HN 0.613 nan 8.270 nan 0.000 0.433 64 N N 0.478 119.180 118.700 0.003 0.000 2.084 64 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 64 N C 1.926 177.437 175.510 0.002 0.000 1.030 64 N CA 1.298 54.349 53.050 0.002 0.000 0.849 64 N CB 0.131 38.620 38.487 0.002 0.000 1.012 64 N HN 0.212 nan 8.380 nan 0.000 0.423 65 Q N 0.379 120.180 119.800 0.003 0.000 2.378 65 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 65 Q C 1.837 177.839 176.000 0.002 0.000 0.954 65 Q CA 1.009 56.813 55.803 0.003 0.000 0.901 65 Q CB -0.073 28.667 28.738 0.003 0.000 0.981 65 Q HN 0.404 nan 8.270 nan 0.000 0.483 66 Q N 0.736 120.537 119.800 0.002 0.000 2.046 66 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 66 Q C 0.414 176.415 176.000 0.001 0.000 0.975 66 Q CA 0.892 56.696 55.803 0.002 0.000 0.836 66 Q CB 0.101 28.841 28.738 0.003 0.000 0.896 66 Q HN 0.492 nan 8.270 nan 0.000 0.428 67 E N 1.680 121.880 120.200 0.001 0.000 1.774 67 E HA -0.035 4.315 4.350 -0.000 0.000 0.265 67 E C -0.933 175.667 176.600 0.000 0.000 1.207 67 E CA 0.094 56.494 56.400 0.000 0.000 1.054 67 E CB -0.135 29.565 29.700 -0.000 0.000 1.074 67 E HN 0.035 nan 8.360 nan 0.000 0.433 68 K N 0.000 120.400 120.400 0.000 0.000 0.000 68 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 68 K CA 0.000 56.287 56.287 0.000 0.000 0.000 68 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 68 K HN 0.000 nan 8.250 nan 0.000 0.000