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 2r8d_1_A DATA FIRST_RESID 7 DATA SEQUENCE ALXVTREDGS FLIDGTLPIE ELREVLGAEX XXXXXNNYHT LAGXCISYFG DATA SEQUENCE RIPHVGEYFD WAGWRIEIVD LDGARIDXLL LQRLN 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.575 177.584 -0.015 0.000 1.274 7 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 7 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 11 T N 4.116 118.794 114.554 0.207 0.000 2.767 11 T HA 0.597 4.947 4.350 0.000 0.000 0.288 11 T C 0.167 174.953 174.700 0.143 0.000 0.963 11 T CA -0.439 61.836 62.100 0.291 0.000 1.019 11 T CB 0.798 69.843 68.868 0.295 0.000 0.923 11 T HN 0.832 nan 8.240 nan 0.000 0.468 12 R N 1.510 122.071 120.500 0.101 0.000 2.649 12 R HA 0.198 4.538 4.340 0.000 0.000 0.270 12 R C 1.701 178.016 176.300 0.025 0.000 1.105 12 R CA -0.650 55.478 56.100 0.048 0.000 1.193 12 R CB 0.607 30.923 30.300 0.026 0.000 1.120 12 R HN 0.769 nan 8.270 nan 0.000 0.561 13 E N 0.999 121.207 120.200 0.014 0.000 2.130 13 E HA -0.248 4.102 4.350 0.000 0.000 0.196 13 E C 0.726 177.319 176.600 -0.012 0.000 0.998 13 E CA 1.969 58.372 56.400 0.004 0.000 0.806 13 E CB 0.056 29.757 29.700 0.001 0.000 0.738 13 E HN 0.619 nan 8.360 nan 0.000 0.459 14 D N -1.674 118.710 120.400 -0.028 0.000 2.340 14 D HA 0.041 4.681 4.640 0.000 0.000 0.220 14 D C 1.239 177.492 176.300 -0.079 0.000 1.039 14 D CA 0.818 54.788 54.000 -0.049 0.000 0.866 14 D CB 0.364 41.130 40.800 -0.056 0.000 0.913 14 D HN 0.352 nan 8.370 nan 0.000 0.523 15 G N 0.138 108.889 108.800 -0.080 0.000 2.213 15 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 15 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 15 G C 0.452 175.150 174.900 -0.337 0.000 0.991 15 G CA 0.315 45.330 45.100 -0.142 0.000 0.629 15 G HN 0.809 nan 8.290 nan 0.000 0.517 16 S N 0.086 115.638 115.700 -0.247 0.000 2.593 16 S HA 0.712 5.182 4.470 0.000 0.000 0.269 16 S C -0.199 174.289 174.600 -0.186 0.000 1.334 16 S CA -0.277 57.764 58.200 -0.265 0.000 1.015 16 S CB 1.008 64.150 63.200 -0.097 0.000 0.912 16 S HN 0.529 nan 8.310 nan 0.000 0.541 17 F N 0.279 120.304 119.950 0.125 0.000 2.469 17 F HA 0.535 5.063 4.527 0.001 0.000 0.332 17 F C -0.059 175.762 175.800 0.035 0.000 1.103 17 F CA -1.370 56.667 58.000 0.062 0.000 0.979 17 F CB 1.147 40.162 39.000 0.025 0.000 1.137 17 F HN 0.417 nan 8.300 nan 0.000 0.463 18 L N 4.853 126.206 121.223 0.217 0.000 2.275 18 L HA 0.576 4.916 4.340 0.000 0.000 0.288 18 L C -0.492 176.423 176.870 0.075 0.000 1.046 18 L CA -0.193 54.716 54.840 0.115 0.000 0.805 18 L CB 0.956 43.062 42.059 0.078 0.000 1.193 18 L HN 0.472 nan 8.230 nan 0.000 0.426 19 I N 1.990 122.587 120.570 0.044 0.000 2.582 19 I HA 0.242 4.412 4.170 0.000 0.000 0.292 19 I C -0.551 175.561 176.117 -0.008 0.000 1.066 19 I CA -0.710 60.590 61.300 0.001 0.000 1.053 19 I CB 2.435 40.423 38.000 -0.021 0.000 1.241 19 I HN 0.545 nan 8.210 nan 0.000 0.421 20 D N 3.960 124.347 120.400 -0.021 0.000 2.389 20 D HA 0.055 4.695 4.640 0.000 0.000 0.247 20 D C 1.234 177.515 176.300 -0.031 0.000 1.128 20 D CA 0.232 54.220 54.000 -0.020 0.000 0.884 20 D CB 2.103 42.891 40.800 -0.021 0.000 1.194 20 D HN 0.825 nan 8.370 nan 0.000 0.441 21 G N 2.300 111.084 108.800 -0.027 0.000 2.499 21 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 21 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 21 G C 1.400 176.265 174.900 -0.058 0.000 1.109 21 G CA 1.444 46.520 45.100 -0.039 0.000 0.749 21 G HN 0.636 nan 8.290 nan 0.000 0.568 22 T N -1.630 112.895 114.554 -0.048 0.000 3.148 22 T HA 0.265 4.615 4.350 0.000 0.000 0.253 22 T C 1.011 175.680 174.700 -0.051 0.000 1.134 22 T CA -0.412 61.657 62.100 -0.052 0.000 1.051 22 T CB -0.024 68.827 68.868 -0.027 0.000 0.959 22 T HN 0.053 nan 8.240 nan 0.000 0.525 23 L N 3.495 124.686 121.223 -0.054 0.000 2.559 23 L HA 0.303 4.643 4.340 0.000 0.000 0.274 23 L C -2.473 174.371 176.870 -0.044 0.000 1.205 23 L CA -1.779 53.032 54.840 -0.049 0.000 0.907 23 L CB 0.175 42.194 42.059 -0.067 0.000 1.153 23 L HN -0.026 nan 8.230 nan 0.000 0.490 24 P HA 0.006 nan 4.420 nan 0.000 0.268 24 P C 0.817 178.131 177.300 0.025 0.000 1.205 24 P CA -0.285 62.835 63.100 0.033 0.000 0.771 24 P CB 0.515 32.264 31.700 0.080 0.000 0.858 25 I N 1.998 122.601 120.570 0.055 0.000 2.264 25 I HA -0.196 3.974 4.170 0.000 0.000 0.248 25 I C 1.962 178.142 176.117 0.105 0.000 1.111 25 I CA 1.661 63.005 61.300 0.073 0.000 1.382 25 I CB -1.153 36.938 38.000 0.153 0.000 1.060 25 I HN 0.559 nan 8.210 nan 0.000 0.418 26 E N 0.316 120.572 120.200 0.092 0.000 2.058 26 E HA -0.278 4.072 4.350 0.000 0.000 0.194 26 E C 2.124 178.754 176.600 0.049 0.000 0.997 26 E CA 1.498 57.943 56.400 0.075 0.000 0.801 26 E CB -0.008 29.727 29.700 0.058 0.000 0.746 26 E HN 0.474 nan 8.360 nan 0.000 0.450 27 E N 0.263 120.479 120.200 0.028 0.000 2.072 27 E HA -0.205 4.145 4.350 0.000 0.000 0.191 27 E C 2.168 178.753 176.600 -0.025 0.000 0.985 27 E CA 0.644 57.041 56.400 -0.005 0.000 0.801 27 E CB -0.010 29.680 29.700 -0.017 0.000 0.750 27 E HN 0.106 nan 8.360 nan 0.000 0.452 28 L N 1.351 122.566 121.223 -0.014 0.000 2.012 28 L HA -0.190 4.150 4.340 0.000 0.000 0.210 28 L C 2.285 179.162 176.870 0.012 0.000 1.073 28 L CA 1.775 56.596 54.840 -0.031 0.000 0.748 28 L CB -0.304 41.741 42.059 -0.023 0.000 0.891 28 L HN 0.025 nan 8.230 nan 0.000 0.431 29 R N -0.545 120.018 120.500 0.105 0.000 2.091 29 R HA -0.237 4.103 4.340 0.000 0.000 0.238 29 R C 2.229 178.541 176.300 0.021 0.000 1.136 29 R CA 1.758 57.921 56.100 0.105 0.000 0.959 29 R CB -0.388 29.994 30.300 0.137 0.000 0.856 29 R HN 0.600 nan 8.270 nan 0.000 0.437 30 E N 0.476 120.682 120.200 0.009 0.000 2.107 30 E HA -0.117 4.234 4.350 0.000 0.000 0.191 30 E C 1.799 178.381 176.600 -0.030 0.000 0.982 30 E CA 0.946 57.343 56.400 -0.004 0.000 0.809 30 E CB 0.132 29.829 29.700 -0.005 0.000 0.756 30 E HN 0.041 nan 8.360 nan 0.000 0.459 31 V N 1.081 120.948 119.914 -0.078 0.000 2.307 31 V HA -0.207 3.913 4.120 0.000 0.000 0.245 31 V C 2.304 178.340 176.094 -0.097 0.000 1.045 31 V CA 1.550 63.766 62.300 -0.140 0.000 1.024 31 V CB -0.376 31.282 31.823 -0.275 0.000 0.651 31 V HN 0.369 nan 8.190 nan 0.000 0.449 32 L N 0.486 121.620 121.223 -0.148 0.000 2.478 32 L HA 0.228 4.568 4.340 0.000 0.000 0.223 32 L C 1.655 178.586 176.870 0.102 0.000 1.140 32 L CA 0.794 55.541 54.840 -0.156 0.000 0.842 32 L CB -0.939 40.745 42.059 -0.625 0.000 0.953 32 L HN 0.551 nan 8.230 nan 0.000 0.452 33 G N 1.035 109.869 108.800 0.056 0.000 2.323 33 G HA2 -0.213 3.747 3.960 0.000 0.000 0.292 33 G HA3 -0.213 3.747 3.960 0.000 0.000 0.292 33 G C 0.165 175.103 174.900 0.064 0.000 1.040 33 G CA 0.248 45.392 45.100 0.074 0.000 0.942 33 G HN 0.532 nan 8.290 nan 0.000 0.506 34 A N 0.082 122.906 122.820 0.007 0.000 2.304 34 A HA 0.792 5.112 4.320 0.000 0.000 0.323 34 A C 0.700 178.244 177.584 -0.066 0.000 1.195 34 A CA 0.570 52.570 52.037 -0.061 0.000 0.826 34 A CB 0.637 19.502 19.000 -0.224 0.000 1.184 34 A HN 1.227 nan 8.150 nan 0.000 0.496 43 N N 0.501 119.106 118.700 -0.160 0.000 2.234 43 N HA 0.133 4.873 4.740 0.000 0.000 0.227 43 N C -1.106 174.476 175.510 0.120 0.000 1.151 43 N CA 0.029 53.085 53.050 0.010 0.000 0.865 43 N CB 0.218 38.747 38.487 0.070 0.000 1.066 43 N HN 0.571 nan 8.380 nan 0.000 0.515 44 Y N -2.400 117.928 120.300 0.047 0.000 2.609 44 Y HA 0.522 5.072 4.550 -0.000 0.000 0.336 44 Y C 0.214 176.168 175.900 0.090 0.000 1.129 44 Y CA -1.169 56.951 58.100 0.034 0.000 1.040 44 Y CB 0.555 38.990 38.460 -0.041 0.000 1.310 44 Y HN 0.041 nan 8.280 nan 0.000 0.460 45 H N -0.664 118.518 119.070 0.187 0.000 3.787 45 H HA 0.279 4.835 4.556 0.000 0.000 0.262 45 H C -0.656 174.740 175.328 0.114 0.000 1.181 45 H CA 0.458 56.568 56.048 0.104 0.000 1.159 45 H CB 0.438 30.217 29.762 0.029 0.000 1.563 45 H HN 0.761 nan 8.280 nan 0.000 0.699 46 T N -1.261 113.124 114.554 -0.283 0.000 2.942 46 T HA 0.351 4.701 4.350 0.000 0.000 0.289 46 T C 1.121 175.734 174.700 -0.145 0.000 1.044 46 T CA -0.647 61.325 62.100 -0.214 0.000 1.023 46 T CB 2.452 71.139 68.868 -0.301 0.000 1.123 46 T HN 0.041 nan 8.240 nan 0.000 0.512 47 L N 1.767 122.903 121.223 -0.145 0.000 2.012 47 L HA 0.093 4.433 4.340 0.000 0.000 0.210 47 L C 2.759 179.537 176.870 -0.154 0.000 1.073 47 L CA 2.654 57.387 54.840 -0.177 0.000 0.748 47 L CB -1.528 40.449 42.059 -0.137 0.000 0.891 47 L HN 0.943 nan 8.230 nan 0.000 0.431 48 A N -0.355 122.400 122.820 -0.108 0.000 1.908 48 A HA 0.052 4.373 4.320 0.000 0.000 0.218 48 A C 1.688 179.212 177.584 -0.099 0.000 1.181 48 A CA 1.149 53.143 52.037 -0.071 0.000 0.627 48 A CB -1.747 17.220 19.000 -0.054 0.000 0.818 48 A HN 0.546 nan 8.150 nan 0.000 0.445 52 I N 1.864 122.446 120.570 0.021 0.000 2.208 52 I HA -0.179 3.991 4.170 0.000 0.000 0.245 52 I C 2.570 178.678 176.117 -0.014 0.000 1.097 52 I CA 2.154 63.480 61.300 0.044 0.000 1.363 52 I CB -1.159 36.845 38.000 0.007 0.000 1.051 52 I HN 0.492 nan 8.210 nan 0.000 0.413 53 S N -0.129 115.506 115.700 -0.109 0.000 2.356 53 S HA -0.253 4.217 4.470 0.000 0.000 0.223 53 S C 2.190 176.681 174.600 -0.181 0.000 1.032 53 S CA 1.345 59.482 58.200 -0.105 0.000 1.005 53 S CB -0.472 62.672 63.200 -0.092 0.000 0.867 53 S HN 0.453 nan 8.310 nan 0.000 0.449 54 Y N 0.870 120.878 120.300 -0.486 0.000 2.097 54 Y HA -0.135 4.415 4.550 0.000 0.000 0.282 54 Y C 1.741 177.298 175.900 -0.571 0.000 1.152 54 Y CA 2.129 59.799 58.100 -0.717 0.000 1.136 54 Y CB -0.657 36.883 38.460 -1.534 0.000 0.975 54 Y HN 0.343 nan 8.280 nan 0.000 0.498 55 F N 0.032 119.842 119.950 -0.233 0.000 2.367 55 F HA 0.152 4.679 4.527 -0.000 0.000 0.298 55 F C 2.179 177.875 175.800 -0.174 0.000 1.094 55 F CA 1.223 59.113 58.000 -0.183 0.000 1.409 55 F CB -0.789 38.196 39.000 -0.026 0.000 1.064 55 F HN 0.202 nan 8.300 nan 0.000 0.528 56 G N 1.177 109.984 108.800 0.012 0.000 2.176 56 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 56 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 56 G C 0.172 175.088 174.900 0.027 0.000 1.024 56 G CA 0.430 45.525 45.100 -0.009 0.000 0.755 56 G HN 0.645 nan 8.290 nan 0.000 0.507 57 R N -2.128 118.410 120.500 0.063 0.000 2.829 57 R HA 0.516 4.856 4.340 0.000 0.000 0.283 57 R C -0.909 175.401 176.300 0.017 0.000 1.013 57 R CA -1.329 54.789 56.100 0.029 0.000 0.848 57 R CB 0.435 30.747 30.300 0.020 0.000 1.291 57 R HN 0.220 nan 8.270 nan 0.000 0.496 58 I N 2.869 123.417 120.570 -0.038 0.000 2.436 58 I HA 0.249 4.419 4.170 0.000 0.000 0.289 58 I C -1.689 174.327 176.117 -0.168 0.000 1.083 58 I CA -1.788 59.464 61.300 -0.079 0.000 1.372 58 I CB 0.716 38.664 38.000 -0.088 0.000 1.408 58 I HN 0.423 nan 8.210 nan 0.000 0.516 59 P HA 0.207 nan 4.420 nan 0.000 0.276 59 P C -0.850 176.294 177.300 -0.261 0.000 1.244 59 P CA -0.375 62.476 63.100 -0.416 0.000 0.801 59 P CB 0.542 31.705 31.700 -0.895 0.000 1.006 60 H N -0.974 117.953 119.070 -0.238 0.000 2.707 60 H HA 0.160 4.716 4.556 0.000 0.000 0.359 60 H C 0.234 175.501 175.328 -0.103 0.000 1.113 60 H CA -0.252 55.717 56.048 -0.131 0.000 1.422 60 H CB 0.018 29.722 29.762 -0.096 0.000 1.443 60 H HN 0.026 nan 8.280 nan 0.000 0.591 61 V N 2.268 122.218 119.914 0.059 0.000 2.720 61 V HA 0.086 4.206 4.120 0.000 0.000 0.307 61 V C 1.554 177.697 176.094 0.082 0.000 1.071 61 V CA 1.892 64.225 62.300 0.055 0.000 1.199 61 V CB 0.363 32.211 31.823 0.042 0.000 0.900 61 V HN 1.163 nan 8.190 nan 0.000 0.494 62 G N 3.147 112.003 108.800 0.093 0.000 2.241 62 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 62 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 62 G C 0.126 175.142 174.900 0.192 0.000 0.998 62 G CA 0.171 45.347 45.100 0.127 0.000 0.621 62 G HN 0.677 nan 8.290 nan 0.000 0.519 63 E N 0.077 120.349 120.200 0.120 0.000 2.404 63 E HA 0.516 4.866 4.350 0.000 0.000 0.261 63 E C -0.011 176.788 176.600 0.332 0.000 1.074 63 E CA 0.372 56.836 56.400 0.107 0.000 0.917 63 E CB 0.473 30.087 29.700 -0.142 0.000 0.965 63 E HN 0.730 nan 8.360 nan 0.000 0.433 64 Y N -0.316 120.205 120.300 0.369 0.000 2.625 64 Y HA 0.645 5.195 4.550 0.000 0.000 0.338 64 Y C -1.208 174.933 175.900 0.401 0.000 1.123 64 Y CA -1.605 56.697 58.100 0.336 0.000 1.046 64 Y CB 0.915 39.449 38.460 0.124 0.000 1.299 64 Y HN 0.440 nan 8.280 nan 0.000 0.464 65 F N -0.967 119.066 119.950 0.137 0.000 2.662 65 F HA 0.745 5.272 4.527 0.000 0.000 0.312 65 F C -1.742 174.058 175.800 -0.000 0.000 1.113 65 F CA -1.418 56.464 58.000 -0.197 0.000 0.951 65 F CB 1.403 39.683 39.000 -1.199 0.000 1.344 65 F HN 0.366 nan 8.300 nan 0.000 0.462 66 D N 1.029 121.475 120.400 0.078 0.000 2.193 66 D HA 0.304 4.944 4.640 0.000 0.000 0.244 66 D C -1.842 174.594 176.300 0.226 0.000 1.064 66 D CA 0.414 54.471 54.000 0.095 0.000 0.845 66 D CB 1.688 42.566 40.800 0.129 0.000 1.148 66 D HN 0.765 nan 8.370 nan 0.000 0.464 67 W N 1.888 123.184 121.300 -0.006 0.000 3.132 67 W HA 0.440 5.100 4.660 -0.000 0.000 0.337 67 W C -0.294 176.308 176.519 0.140 0.000 1.082 67 W CA -0.830 56.564 57.345 0.082 0.000 1.242 67 W CB 0.928 30.428 29.460 0.068 0.000 1.354 67 W HN 0.593 nan 8.180 nan 0.000 0.461 68 A N 4.542 127.068 122.820 -0.489 0.000 2.745 68 A HA 0.179 4.499 4.320 0.000 0.000 0.296 68 A C 1.605 179.148 177.584 -0.068 0.000 1.500 68 A CA 2.204 53.933 52.037 -0.513 0.000 0.766 68 A CB -1.845 16.445 19.000 -1.183 0.000 1.030 68 A HN 2.673 nan 8.150 nan 0.000 0.489 69 G N -4.330 104.463 108.800 -0.011 0.000 2.148 69 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 69 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 69 G C -0.147 174.686 174.900 -0.112 0.000 0.981 69 G CA 0.753 45.830 45.100 -0.039 0.000 0.670 69 G HN 1.579 nan 8.290 nan 0.000 0.528 70 W N -0.662 120.606 121.300 -0.052 0.000 2.844 70 W HA 0.747 5.408 4.660 0.001 0.000 0.340 70 W C 0.380 176.876 176.519 -0.038 0.000 1.093 70 W CA -1.273 56.060 57.345 -0.021 0.000 1.212 70 W CB 1.153 30.643 29.460 0.049 0.000 1.422 70 W HN 0.191 nan 8.180 nan 0.000 0.515 71 R N 2.891 123.476 120.500 0.142 0.000 2.265 71 R HA 0.624 4.964 4.340 0.000 0.000 0.319 71 R C -0.980 175.323 176.300 0.005 0.000 1.006 71 R CA -0.279 55.834 56.100 0.020 0.000 0.880 71 R CB 0.417 30.675 30.300 -0.071 0.000 1.077 71 R HN 0.577 nan 8.270 nan 0.000 0.454 72 I N 3.683 124.139 120.570 -0.190 0.000 2.339 72 I HA 0.279 4.449 4.170 0.000 0.000 0.290 72 I C -0.243 175.825 176.117 -0.083 0.000 0.994 72 I CA -0.479 60.672 61.300 -0.249 0.000 1.191 72 I CB 1.721 39.297 38.000 -0.706 0.000 1.343 72 I HN 0.643 nan 8.210 nan 0.000 0.458 73 E N 6.914 127.142 120.200 0.046 0.000 2.210 73 E HA 0.398 4.748 4.350 0.000 0.000 0.266 73 E C -0.991 175.688 176.600 0.131 0.000 0.883 73 E CA -0.868 55.627 56.400 0.158 0.000 0.761 73 E CB 1.740 31.506 29.700 0.109 0.000 1.156 73 E HN 0.376 nan 8.360 nan 0.000 0.412 74 I N 5.672 126.339 120.570 0.161 0.000 2.533 74 I HA -0.015 4.155 4.170 0.000 0.000 0.284 74 I C 1.220 177.381 176.117 0.074 0.000 1.109 74 I CA 0.224 61.586 61.300 0.104 0.000 1.412 74 I CB 0.644 38.687 38.000 0.073 0.000 1.396 74 I HN 0.558 nan 8.210 nan 0.000 0.543 75 V N 1.364 121.310 119.914 0.053 0.000 3.612 75 V HA 0.386 4.506 4.120 0.000 0.000 0.268 75 V C 0.131 176.242 176.094 0.029 0.000 1.365 75 V CA 0.157 62.483 62.300 0.042 0.000 1.044 75 V CB 0.576 32.423 31.823 0.039 0.000 0.820 75 V HN 0.705 nan 8.190 nan 0.000 0.444 76 D N 0.300 120.713 120.400 0.023 0.000 2.890 76 D HA 0.535 5.175 4.640 0.000 0.000 0.233 76 D C -1.536 174.766 176.300 0.003 0.000 1.306 76 D CA -0.159 53.848 54.000 0.012 0.000 0.929 76 D CB 2.081 42.887 40.800 0.011 0.000 1.512 76 D HN 0.243 nan 8.370 nan 0.000 0.568 77 L N 3.488 124.706 121.223 -0.007 0.000 2.316 77 L HA 0.553 4.893 4.340 0.000 0.000 0.280 77 L C -1.388 175.470 176.870 -0.021 0.000 1.006 77 L CA -0.400 54.428 54.840 -0.021 0.000 0.836 77 L CB 1.588 43.623 42.059 -0.041 0.000 1.221 77 L HN 0.270 nan 8.230 nan 0.000 0.418 78 D N 5.424 125.813 120.400 -0.019 0.000 2.473 78 D HA 0.562 5.203 4.640 0.000 0.000 0.226 78 D C 0.845 177.132 176.300 -0.020 0.000 1.089 78 D CA 0.830 54.821 54.000 -0.016 0.000 0.883 78 D CB 1.267 42.061 40.800 -0.011 0.000 1.029 78 D HN 0.860 nan 8.370 nan 0.000 0.517 79 G N 2.673 111.458 108.800 -0.025 0.000 2.565 79 G HA2 -0.340 3.620 3.960 0.000 0.000 0.295 79 G HA3 -0.340 3.620 3.960 0.000 0.000 0.295 79 G C 0.958 175.836 174.900 -0.037 0.000 1.165 79 G CA 0.436 45.520 45.100 -0.028 0.000 0.977 79 G HN 0.649 nan 8.290 nan 0.000 0.546 80 A N 0.298 123.098 122.820 -0.032 0.000 2.238 80 A HA 0.504 4.824 4.320 0.000 0.000 0.210 80 A C 1.474 179.040 177.584 -0.030 0.000 1.179 80 A CA 1.352 53.368 52.037 -0.036 0.000 0.827 80 A CB -0.045 18.938 19.000 -0.030 0.000 0.856 80 A HN 0.712 nan 8.150 nan 0.000 0.488 81 R N 0.957 121.443 120.500 -0.024 0.000 2.248 81 R HA 0.350 4.691 4.340 0.000 0.000 0.328 81 R C -1.040 175.249 176.300 -0.018 0.000 1.067 81 R CA -0.348 55.741 56.100 -0.019 0.000 0.924 81 R CB 0.061 30.352 30.300 -0.015 0.000 1.013 81 R HN 0.334 nan 8.270 nan 0.000 0.454 82 I N 4.922 125.483 120.570 -0.015 0.000 2.460 82 I HA -0.046 4.124 4.170 0.000 0.000 0.297 82 I C 0.554 176.668 176.117 -0.005 0.000 1.139 82 I CA 0.210 61.506 61.300 -0.006 0.000 1.340 82 I CB 0.112 38.118 38.000 0.009 0.000 1.444 82 I HN 0.627 nan 8.210 nan 0.000 0.557 86 L N 2.528 123.784 121.223 0.056 0.000 2.296 86 L HA 0.725 5.065 4.340 0.000 0.000 0.286 86 L C -1.212 175.707 176.870 0.081 0.000 1.023 86 L CA -0.104 54.776 54.840 0.067 0.000 0.812 86 L CB 1.399 43.486 42.059 0.046 0.000 1.223 86 L HN 0.475 nan 8.230 nan 0.000 0.421 87 L N 5.300 126.610 121.223 0.145 0.000 2.305 87 L HA 0.578 4.918 4.340 0.000 0.000 0.284 87 L C -0.460 176.592 176.870 0.303 0.000 1.013 87 L CA 0.049 55.035 54.840 0.244 0.000 0.819 87 L CB 1.740 43.958 42.059 0.265 0.000 1.227 87 L HN 0.630 nan 8.230 nan 0.000 0.417 88 Q N 2.656 122.608 119.800 0.254 0.000 2.356 88 Q HA 0.515 4.855 4.340 0.000 0.000 0.270 88 Q C -0.817 175.073 176.000 -0.183 0.000 1.058 88 Q CA -1.010 54.811 55.803 0.030 0.000 0.802 88 Q CB 2.831 31.522 28.738 -0.079 0.000 1.303 88 Q HN 0.352 nan 8.270 nan 0.000 0.444 89 R N 2.050 122.137 120.500 -0.690 0.000 2.401 89 R HA 0.201 4.541 4.340 0.000 0.000 0.299 89 R C -0.732 175.240 176.300 -0.548 0.000 1.064 89 R CA -0.139 55.290 56.100 -1.118 0.000 1.000 89 R CB 0.291 29.806 30.300 -1.309 0.000 0.973 89 R HN 0.529 nan 8.270 nan 0.000 0.438 90 L N 5.848 126.804 121.223 -0.444 0.000 2.455 90 L HA 0.097 4.437 4.340 0.000 0.000 0.272 90 L C 0.348 177.069 176.870 -0.249 0.000 1.174 90 L CA -0.057 54.626 54.840 -0.262 0.000 0.869 90 L CB 0.029 41.982 42.059 -0.177 0.000 1.130 90 L HN 0.922 nan 8.230 nan 0.000 0.474 91 N N 0.000 118.589 118.700 -0.186 0.000 1.763 91 N HA 0.000 4.740 4.740 0.000 0.000 0.220 91 N CA 0.000 52.959 53.050 -0.151 0.000 0.885 91 N CB 0.000 38.414 38.487 -0.122 0.000 1.341 91 N HN 0.000 nan 8.380 nan 0.000 0.667