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 2gbr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGRWALA IPPDQQRLIF DATA SEQUENCE AGKQLEDGRT LSDYNIQKES TLHLVLR 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 0.000 1 M C 0.000 176.228 176.300 -0.121 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 4.457 124.159 119.800 -0.163 0.000 2.330 2 Q HA 0.814 5.154 4.340 -0.000 0.000 0.269 2 Q C -1.483 174.286 176.000 -0.384 0.000 1.022 2 Q CA -0.748 54.900 55.803 -0.259 0.000 0.796 2 Q CB 1.980 30.565 28.738 -0.256 0.000 1.271 2 Q HN 0.672 nan 8.270 nan 0.000 0.450 3 I N -0.916 119.395 120.570 -0.432 0.000 2.785 3 I HA 0.626 4.796 4.170 -0.000 0.000 0.302 3 I C -1.277 174.493 176.117 -0.578 0.000 1.069 3 I CA -1.103 59.922 61.300 -0.457 0.000 1.045 3 I CB 1.605 39.461 38.000 -0.240 0.000 1.236 3 I HN 0.348 nan 8.210 nan 0.000 0.429 4 F N 3.247 123.168 119.950 -0.048 0.000 2.422 4 F HA 0.715 5.241 4.527 -0.000 0.000 0.333 4 F C -0.025 175.730 175.800 -0.075 0.000 1.095 4 F CA -0.883 57.087 58.000 -0.050 0.000 1.038 4 F CB 1.980 40.955 39.000 -0.042 0.000 1.156 4 F HN 0.131 nan 8.300 nan 0.000 0.483 5 V N 3.023 123.004 119.914 0.110 0.000 2.588 5 V HA 0.388 4.508 4.120 -0.000 0.000 0.304 5 V C -0.559 175.542 176.094 0.011 0.000 1.042 5 V CA -1.221 61.090 62.300 0.017 0.000 0.877 5 V CB 1.876 33.706 31.823 0.011 0.000 0.996 5 V HN 0.484 nan 8.190 nan 0.000 0.425 6 K N 3.374 123.732 120.400 -0.069 0.000 2.262 6 K HA 0.404 4.724 4.320 -0.000 0.000 0.282 6 K C 0.511 177.155 176.600 0.073 0.000 1.066 6 K CA -0.204 56.080 56.287 -0.005 0.000 0.901 6 K CB 1.486 33.971 32.500 -0.025 0.000 1.089 6 K HN 0.955 nan 8.250 nan 0.000 0.476 7 T N -0.871 113.745 114.554 0.104 0.000 2.732 7 T HA 0.208 4.557 4.350 -0.000 0.000 0.287 7 T C 1.715 176.518 174.700 0.172 0.000 0.993 7 T CA -0.621 61.571 62.100 0.153 0.000 0.966 7 T CB 0.453 69.448 68.868 0.212 0.000 1.047 7 T HN 0.460 nan 8.240 nan 0.000 0.527 8 L N 0.639 122.003 121.223 0.236 0.000 2.265 8 L HA -0.006 4.333 4.340 -0.000 0.000 0.215 8 L C 2.728 179.650 176.870 0.087 0.000 1.117 8 L CA 1.475 56.430 54.840 0.192 0.000 0.782 8 L CB -0.888 41.345 42.059 0.289 0.000 0.914 8 L HN 0.976 nan 8.230 nan 0.000 0.441 9 T N -4.219 110.378 114.554 0.071 0.000 3.144 9 T HA 0.268 4.618 4.350 -0.000 0.000 0.249 9 T C 1.419 176.121 174.700 0.004 0.000 1.089 9 T CA 0.364 62.432 62.100 -0.052 0.000 0.989 9 T CB 0.555 69.337 68.868 -0.145 0.000 0.992 9 T HN 0.431 nan 8.240 nan 0.000 0.540 10 G N 1.310 110.142 108.800 0.054 0.000 2.162 10 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 10 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 10 G C 0.002 174.932 174.900 0.051 0.000 0.976 10 G CA 0.281 45.414 45.100 0.055 0.000 0.655 10 G HN 0.739 nan 8.290 nan 0.000 0.533 11 K N 0.798 121.237 120.400 0.065 0.000 2.326 11 K HA 0.445 4.765 4.320 -0.000 0.000 0.275 11 K C 0.034 176.672 176.600 0.063 0.000 1.018 11 K CA 0.288 56.613 56.287 0.064 0.000 0.962 11 K CB 0.316 32.871 32.500 0.092 0.000 0.953 11 K HN 0.070 nan 8.250 nan 0.000 0.475 12 T N 5.111 119.693 114.554 0.048 0.000 2.753 12 T HA 0.306 4.656 4.350 -0.000 0.000 0.297 12 T C 0.002 174.755 174.700 0.089 0.000 0.981 12 T CA -0.596 61.536 62.100 0.053 0.000 0.956 12 T CB -0.252 68.618 68.868 0.004 0.000 0.936 12 T HN 0.480 nan 8.240 nan 0.000 0.463 13 I N 0.429 121.062 120.570 0.104 0.000 2.577 13 I HA 0.702 4.872 4.170 -0.000 0.000 0.305 13 I C -0.106 176.099 176.117 0.147 0.000 0.986 13 I CA -0.705 60.658 61.300 0.104 0.000 1.189 13 I CB 1.620 39.659 38.000 0.065 0.000 1.355 13 I HN 0.251 nan 8.210 nan 0.000 0.476 14 T N 6.381 121.007 114.554 0.120 0.000 2.795 14 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 14 T C -0.220 174.451 174.700 -0.049 0.000 0.980 14 T CA -0.436 61.689 62.100 0.042 0.000 1.012 14 T CB 1.172 70.086 68.868 0.078 0.000 0.936 14 T HN 0.390 nan 8.240 nan 0.000 0.457 15 L N 2.215 123.361 121.223 -0.129 0.000 2.354 15 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 15 L C -0.189 176.603 176.870 -0.129 0.000 1.005 15 L CA -1.107 53.671 54.840 -0.104 0.000 0.819 15 L CB 2.205 44.210 42.059 -0.091 0.000 1.311 15 L HN 0.495 nan 8.230 nan 0.000 0.423 16 E N 1.955 122.100 120.200 -0.091 0.000 2.134 16 E HA 0.535 4.884 4.350 -0.000 0.000 0.278 16 E C -1.139 175.417 176.600 -0.075 0.000 0.959 16 E CA -0.469 55.879 56.400 -0.086 0.000 0.783 16 E CB 1.475 31.137 29.700 -0.063 0.000 1.095 16 E HN 0.353 nan 8.360 nan 0.000 0.399 17 V N 0.413 120.278 119.914 -0.081 0.000 3.130 17 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 17 V C -0.407 175.651 176.094 -0.060 0.000 1.158 17 V CA -0.993 61.266 62.300 -0.068 0.000 1.029 17 V CB 1.933 33.710 31.823 -0.077 0.000 1.057 17 V HN 0.630 nan 8.190 nan 0.000 0.436 18 E N 2.120 122.291 120.200 -0.048 0.000 2.248 18 E HA 0.399 4.749 4.350 -0.000 0.000 0.272 18 E C -1.934 174.640 176.600 -0.043 0.000 1.008 18 E CA -1.898 54.477 56.400 -0.042 0.000 0.856 18 E CB 1.930 31.611 29.700 -0.032 0.000 1.120 18 E HN 0.586 nan 8.360 nan 0.000 0.397 19 P HA -0.149 nan 4.420 nan 0.000 0.216 19 P C 0.654 177.934 177.300 -0.032 0.000 1.150 19 P CA 1.291 64.367 63.100 -0.040 0.000 0.843 19 P CB 0.241 31.921 31.700 -0.033 0.000 0.787 20 S N -0.959 114.724 115.700 -0.028 0.000 2.634 20 S HA 0.053 4.522 4.470 -0.000 0.000 0.221 20 S C 0.550 175.138 174.600 -0.020 0.000 0.952 20 S CA -0.228 57.958 58.200 -0.023 0.000 0.930 20 S CB -0.675 62.512 63.200 -0.022 0.000 0.780 20 S HN 0.158 nan 8.310 nan 0.000 0.498 21 D N 3.798 124.184 120.400 -0.023 0.000 2.472 21 D HA 0.033 4.673 4.640 -0.000 0.000 0.237 21 D C 0.797 177.093 176.300 -0.006 0.000 1.141 21 D CA 0.648 54.637 54.000 -0.019 0.000 0.875 21 D CB 0.904 41.687 40.800 -0.028 0.000 1.192 21 D HN 0.325 nan 8.370 nan 0.000 0.450 22 T N -0.115 114.438 114.554 -0.001 0.000 2.828 22 T HA 0.118 4.468 4.350 -0.000 0.000 0.290 22 T C 1.893 176.606 174.700 0.021 0.000 1.019 22 T CA -0.914 61.196 62.100 0.016 0.000 1.031 22 T CB 0.804 69.680 68.868 0.013 0.000 1.001 22 T HN 0.160 nan 8.240 nan 0.000 0.531 23 I N 0.570 121.168 120.570 0.047 0.000 2.286 23 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 23 I C 2.564 178.691 176.117 0.016 0.000 1.115 23 I CA 1.414 62.736 61.300 0.036 0.000 1.392 23 I CB -1.544 36.494 38.000 0.063 0.000 1.065 23 I HN 0.819 nan 8.210 nan 0.000 0.418 24 E N 1.811 122.022 120.200 0.018 0.000 2.085 24 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 24 E C 1.858 178.456 176.600 -0.005 0.000 0.994 24 E CA 1.561 57.965 56.400 0.006 0.000 0.801 24 E CB -0.222 29.483 29.700 0.007 0.000 0.743 24 E HN 0.347 nan 8.360 nan 0.000 0.453 25 N N -0.313 118.383 118.700 -0.006 0.000 2.120 25 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 25 N C 1.788 177.285 175.510 -0.020 0.000 1.024 25 N CA 1.425 54.467 53.050 -0.014 0.000 0.852 25 N CB -0.396 38.081 38.487 -0.015 0.000 1.003 25 N HN 0.099 nan 8.380 nan 0.000 0.424 26 V N 1.267 121.169 119.914 -0.019 0.000 2.343 26 V HA -0.197 3.922 4.120 -0.000 0.000 0.247 26 V C 2.086 178.164 176.094 -0.026 0.000 1.051 26 V CA 1.463 63.746 62.300 -0.028 0.000 1.036 26 V CB -0.369 31.435 31.823 -0.031 0.000 0.654 26 V HN 0.302 nan 8.190 nan 0.000 0.451 27 K N 0.328 120.716 120.400 -0.019 0.000 2.103 27 K HA -0.140 4.179 4.320 -0.000 0.000 0.207 27 K C 2.246 178.826 176.600 -0.033 0.000 1.048 27 K CA 1.505 57.779 56.287 -0.022 0.000 0.930 27 K CB -0.405 32.086 32.500 -0.015 0.000 0.716 27 K HN 0.489 nan 8.250 nan 0.000 0.444 28 A N 1.422 124.223 122.820 -0.031 0.000 1.969 28 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 28 A C 1.803 179.363 177.584 -0.040 0.000 1.169 28 A CA 1.338 53.354 52.037 -0.036 0.000 0.635 28 A CB -0.167 18.816 19.000 -0.030 0.000 0.810 28 A HN 0.169 nan 8.150 nan 0.000 0.445 29 K N -0.413 119.965 120.400 -0.036 0.000 2.062 29 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 29 K C 1.732 178.308 176.600 -0.039 0.000 1.051 29 K CA 1.245 57.510 56.287 -0.036 0.000 0.941 29 K CB -0.284 32.194 32.500 -0.036 0.000 0.719 29 K HN 0.503 nan 8.250 nan 0.000 0.440 30 I N 1.207 121.754 120.570 -0.038 0.000 2.179 30 I HA -0.340 3.829 4.170 -0.000 0.000 0.242 30 I C 2.760 178.838 176.117 -0.065 0.000 1.088 30 I CA 1.365 62.642 61.300 -0.038 0.000 1.357 30 I CB -0.260 37.723 38.000 -0.028 0.000 1.051 30 I HN 0.276 nan 8.210 nan 0.000 0.409 31 Q N 0.725 120.475 119.800 -0.082 0.000 2.112 31 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 31 Q C 1.665 177.595 176.000 -0.116 0.000 0.987 31 Q CA 1.997 57.726 55.803 -0.124 0.000 0.858 31 Q CB 0.043 28.715 28.738 -0.111 0.000 0.905 31 Q HN 0.456 nan 8.270 nan 0.000 0.420 32 D N -0.011 120.342 120.400 -0.077 0.000 2.178 32 D HA -0.110 4.529 4.640 -0.000 0.000 0.202 32 D C 1.372 177.640 176.300 -0.052 0.000 0.974 32 D CA 1.070 55.033 54.000 -0.062 0.000 0.841 32 D CB 0.034 40.807 40.800 -0.044 0.000 0.953 32 D HN 0.277 nan 8.370 nan 0.000 0.478 33 K N 0.360 120.734 120.400 -0.044 0.000 2.366 33 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 33 K C 0.739 177.328 176.600 -0.017 0.000 1.044 33 K CA 0.285 56.560 56.287 -0.020 0.000 0.973 33 K CB 0.377 32.874 32.500 -0.004 0.000 0.767 33 K HN 0.266 nan 8.250 nan 0.000 0.475 34 E N 0.096 120.254 120.200 -0.071 0.000 2.312 34 E HA 0.196 4.546 4.350 -0.000 0.000 0.259 34 E C 0.293 176.809 176.600 -0.139 0.000 1.122 34 E CA -0.624 55.712 56.400 -0.106 0.000 0.922 34 E CB 0.946 30.462 29.700 -0.306 0.000 1.109 34 E HN 0.145 nan 8.360 nan 0.000 0.442 35 G N -0.029 108.709 108.800 -0.102 0.000 2.580 35 G HA2 0.013 3.972 3.960 -0.000 0.000 0.278 35 G HA3 0.013 3.972 3.960 -0.000 0.000 0.278 35 G C 0.615 175.360 174.900 -0.259 0.000 1.212 35 G CA -0.246 44.831 45.100 -0.038 0.000 0.939 35 G HN 0.598 nan 8.290 nan 0.000 0.513 36 R N -0.571 119.899 120.500 -0.051 0.000 2.140 36 R HA -0.182 4.158 4.340 -0.000 0.000 0.250 36 R C 2.262 178.506 176.300 -0.093 0.000 1.150 36 R CA 2.673 58.740 56.100 -0.056 0.000 0.966 36 R CB -0.375 29.947 30.300 0.036 0.000 0.869 36 R HN 0.846 nan 8.270 nan 0.000 0.445 37 W N -0.190 121.113 121.300 0.005 0.000 2.313 37 W HA -0.190 4.470 4.660 -0.000 0.000 0.293 37 W C 1.529 178.051 176.519 0.006 0.000 1.216 37 W CA 0.901 58.249 57.345 0.006 0.000 1.223 37 W CB -0.934 28.530 29.460 0.006 0.000 1.138 37 W HN 0.205 nan 8.180 nan 0.000 0.535 38 A N 1.567 123.799 122.820 -0.981 0.000 2.066 38 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 38 A C 2.257 179.617 177.584 -0.374 0.000 1.157 38 A CA 1.297 52.751 52.037 -0.972 0.000 0.670 38 A CB -0.938 17.271 19.000 -1.319 0.000 0.804 38 A HN 0.362 nan 8.150 nan 0.000 0.453 39 L N -0.865 120.202 121.223 -0.260 0.000 2.265 39 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 39 L C 2.949 179.782 176.870 -0.062 0.000 1.117 39 L CA 0.807 55.568 54.840 -0.131 0.000 0.782 39 L CB -0.518 41.483 42.059 -0.095 0.000 0.914 39 L HN 0.444 nan 8.230 nan 0.000 0.441 40 A N 0.312 123.117 122.820 -0.025 0.000 1.972 40 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 40 A C 1.255 178.854 177.584 0.026 0.000 1.169 40 A CA 0.738 52.790 52.037 0.026 0.000 0.635 40 A CB -0.514 18.535 19.000 0.083 0.000 0.810 40 A HN 0.327 nan 8.150 nan 0.000 0.446 41 I N 1.595 122.174 120.570 0.015 0.000 2.322 41 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 41 I C -2.389 173.723 176.117 -0.007 0.000 1.060 41 I CA -2.146 59.168 61.300 0.023 0.000 1.309 41 I CB 1.122 39.151 38.000 0.048 0.000 1.415 41 I HN 0.025 nan 8.210 nan 0.000 0.492 42 P HA 0.071 nan 4.420 nan 0.000 0.269 42 P C -1.963 175.332 177.300 -0.009 0.000 1.215 42 P CA -1.257 61.839 63.100 -0.007 0.000 0.780 42 P CB -0.021 31.680 31.700 0.001 0.000 0.898 43 P HA -0.139 nan 4.420 nan 0.000 0.226 43 P C 0.776 178.075 177.300 -0.001 0.000 1.153 43 P CA 1.269 64.361 63.100 -0.014 0.000 0.777 43 P CB 0.171 31.860 31.700 -0.019 0.000 0.794 44 D N -0.608 119.793 120.400 0.002 0.000 2.348 44 D HA -0.033 4.607 4.640 -0.000 0.000 0.211 44 D C 1.192 177.499 176.300 0.013 0.000 0.998 44 D CA 0.529 54.534 54.000 0.008 0.000 0.873 44 D CB 0.246 41.050 40.800 0.007 0.000 0.925 44 D HN 0.112 nan 8.370 nan 0.000 0.524 45 Q N 0.447 120.256 119.800 0.014 0.000 2.247 45 Q HA 0.138 4.478 4.340 -0.000 0.000 0.205 45 Q C -0.150 175.866 176.000 0.026 0.000 0.896 45 Q CA 0.231 56.046 55.803 0.021 0.000 0.950 45 Q CB 0.762 29.514 28.738 0.023 0.000 1.054 45 Q HN 0.436 nan 8.270 nan 0.000 0.482 46 Q N 0.104 119.917 119.800 0.022 0.000 2.372 46 Q HA 0.537 4.877 4.340 -0.000 0.000 0.273 46 Q C -0.626 175.389 176.000 0.025 0.000 1.078 46 Q CA -0.534 55.286 55.803 0.028 0.000 0.806 46 Q CB 2.635 31.386 28.738 0.022 0.000 1.332 46 Q HN -0.045 nan 8.270 nan 0.000 0.435 47 R N 1.561 122.079 120.500 0.031 0.000 2.686 47 R HA 0.557 4.897 4.340 -0.000 0.000 0.286 47 R C -1.099 175.221 176.300 0.033 0.000 0.969 47 R CA -0.829 55.287 56.100 0.026 0.000 0.898 47 R CB 1.742 32.056 30.300 0.023 0.000 1.183 47 R HN 0.505 nan 8.270 nan 0.000 0.456 48 L N 3.543 124.779 121.223 0.022 0.000 2.325 48 L HA 0.482 4.822 4.340 -0.000 0.000 0.279 48 L C -0.321 176.563 176.870 0.024 0.000 1.054 48 L CA -0.624 54.234 54.840 0.030 0.000 0.804 48 L CB 1.121 43.185 42.059 0.008 0.000 1.200 48 L HN 0.320 nan 8.230 nan 0.000 0.436 49 I N 2.862 123.479 120.570 0.078 0.000 2.569 49 I HA 0.424 4.594 4.170 -0.000 0.000 0.296 49 I C -0.889 175.341 176.117 0.188 0.000 1.028 49 I CA -0.501 60.846 61.300 0.079 0.000 1.082 49 I CB 1.772 39.814 38.000 0.071 0.000 1.264 49 I HN 0.369 nan 8.210 nan 0.000 0.429 50 F N 4.829 124.752 119.950 -0.045 0.000 2.573 50 F HA 0.660 5.187 4.527 -0.001 0.000 0.316 50 F C 0.431 176.227 175.800 -0.007 0.000 1.148 50 F CA -0.560 57.436 58.000 -0.007 0.000 0.940 50 F CB 1.695 40.662 39.000 -0.055 0.000 1.214 50 F HN 0.733 nan 8.300 nan 0.000 0.448 51 A N 3.949 126.336 122.820 -0.721 0.000 2.610 51 A HA 0.184 4.503 4.320 -0.000 0.000 0.299 51 A C 1.670 179.087 177.584 -0.279 0.000 1.487 51 A CA 1.507 53.177 52.037 -0.612 0.000 0.743 51 A CB -2.188 16.253 19.000 -0.930 0.000 1.070 51 A HN 2.817 nan 8.150 nan 0.000 0.439 52 G N -1.567 107.132 108.800 -0.168 0.000 2.175 52 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.265 52 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.265 52 G C 0.144 175.002 174.900 -0.069 0.000 0.979 52 G CA 1.356 46.396 45.100 -0.100 0.000 0.663 52 G HN 1.335 nan 8.290 nan 0.000 0.533 53 K N 0.802 121.157 120.400 -0.075 0.000 2.265 53 K HA 0.371 4.691 4.320 -0.000 0.000 0.267 53 K C 0.396 176.959 176.600 -0.063 0.000 0.994 53 K CA -0.474 55.783 56.287 -0.050 0.000 0.860 53 K CB 0.486 32.960 32.500 -0.044 0.000 1.099 53 K HN 0.359 nan 8.250 nan 0.000 0.448 54 Q N 4.275 124.052 119.800 -0.039 0.000 2.307 54 Q HA 0.144 4.483 4.340 -0.000 0.000 0.261 54 Q C -0.409 175.541 176.000 -0.082 0.000 1.051 54 Q CA 0.007 55.787 55.803 -0.039 0.000 0.911 54 Q CB 0.606 29.342 28.738 -0.003 0.000 1.227 54 Q HN 0.369 nan 8.270 nan 0.000 0.418 55 L N 2.497 123.626 121.223 -0.158 0.000 2.375 55 L HA 0.279 4.618 4.340 -0.000 0.000 0.271 55 L C 0.265 177.133 176.870 -0.005 0.000 1.107 55 L CA -0.401 54.268 54.840 -0.285 0.000 0.806 55 L CB 0.681 42.501 42.059 -0.398 0.000 1.146 55 L HN 0.511 nan 8.230 nan 0.000 0.447 56 E N 0.976 121.283 120.200 0.178 0.000 2.197 56 E HA 0.087 4.437 4.350 -0.000 0.000 0.281 56 E C -0.312 176.371 176.600 0.139 0.000 0.995 56 E CA -0.666 55.829 56.400 0.158 0.000 0.808 56 E CB 1.521 31.328 29.700 0.178 0.000 1.093 56 E HN 0.468 nan 8.360 nan 0.000 0.394 57 D N 2.537 122.985 120.400 0.079 0.000 2.158 57 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 57 D C 1.774 178.107 176.300 0.056 0.000 0.995 57 D CA 1.469 55.503 54.000 0.056 0.000 0.846 57 D CB -0.111 40.709 40.800 0.034 0.000 0.941 57 D HN 0.687 nan 8.370 nan 0.000 0.456 58 G N -0.651 108.182 108.800 0.055 0.000 2.985 58 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.209 58 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.209 58 G C 0.867 175.788 174.900 0.035 0.000 1.165 58 G CA -0.164 44.958 45.100 0.036 0.000 0.776 58 G HN 0.014 nan 8.290 nan 0.000 0.541 59 R N 0.317 120.859 120.500 0.070 0.000 2.553 59 R HA 0.457 4.797 4.340 -0.000 0.000 0.263 59 R C 0.378 176.716 176.300 0.064 0.000 1.066 59 R CA -0.116 56.005 56.100 0.036 0.000 1.135 59 R CB 0.674 30.982 30.300 0.013 0.000 1.148 59 R HN 0.224 nan 8.270 nan 0.000 0.558 60 T N -2.469 112.087 114.554 0.004 0.000 2.944 60 T HA 0.322 4.671 4.350 -0.000 0.000 0.284 60 T C 1.794 176.543 174.700 0.081 0.000 1.010 60 T CA -0.855 61.260 62.100 0.025 0.000 1.025 60 T CB 0.794 69.651 68.868 -0.018 0.000 1.079 60 T HN 0.421 nan 8.240 nan 0.000 0.516 61 L N 0.988 122.246 121.223 0.058 0.000 2.042 61 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 61 L C 3.125 180.017 176.870 0.037 0.000 1.076 61 L CA 1.599 56.468 54.840 0.049 0.000 0.749 61 L CB -0.834 41.201 42.059 -0.041 0.000 0.893 61 L HN 0.874 nan 8.230 nan 0.000 0.432 62 S N -0.290 115.407 115.700 -0.005 0.000 2.382 62 S HA -0.206 4.263 4.470 -0.000 0.000 0.228 62 S C 1.641 176.219 174.600 -0.037 0.000 1.027 62 S CA 1.462 59.651 58.200 -0.018 0.000 0.991 62 S CB -0.277 62.907 63.200 -0.028 0.000 0.823 62 S HN 0.406 nan 8.310 nan 0.000 0.469 63 D N -0.108 120.230 120.400 -0.103 0.000 2.228 63 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 63 D C 0.728 176.852 176.300 -0.294 0.000 0.988 63 D CA 1.153 55.007 54.000 -0.244 0.000 0.864 63 D CB -0.217 40.323 40.800 -0.432 0.000 0.928 63 D HN 0.580 nan 8.370 nan 0.000 0.469 64 Y N -0.142 120.176 120.300 0.029 0.000 2.485 64 Y HA 0.145 4.694 4.550 -0.000 0.000 0.260 64 Y C 0.794 176.757 175.900 0.105 0.000 1.173 64 Y CA -0.549 57.600 58.100 0.082 0.000 1.252 64 Y CB -0.047 38.474 38.460 0.102 0.000 1.123 64 Y HN -0.179 nan 8.280 nan 0.000 0.524 65 N N 1.110 119.897 118.700 0.145 0.000 2.721 65 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 65 N C -0.644 174.922 175.510 0.092 0.000 1.072 65 N CA 0.431 53.550 53.050 0.114 0.000 0.710 65 N CB -1.255 37.316 38.487 0.141 0.000 0.993 65 N HN 0.384 nan 8.380 nan 0.000 0.547 66 I N 1.508 122.052 120.570 -0.043 0.000 2.436 66 I HA -0.005 4.164 4.170 -0.000 0.000 0.289 66 I C 1.097 177.115 176.117 -0.166 0.000 1.083 66 I CA 0.027 61.135 61.300 -0.321 0.000 1.372 66 I CB 0.632 38.332 38.000 -0.499 0.000 1.408 66 I HN 0.033 nan 8.210 nan 0.000 0.516 67 Q N 6.400 126.132 119.800 -0.113 0.000 2.207 67 Q HA 0.327 4.666 4.340 -0.000 0.000 0.237 67 Q C -0.305 175.654 176.000 -0.068 0.000 0.998 67 Q CA -1.053 54.721 55.803 -0.049 0.000 0.951 67 Q CB 0.992 29.738 28.738 0.013 0.000 1.213 67 Q HN 0.500 nan 8.270 nan 0.000 0.499 68 K N 0.541 120.914 120.400 -0.046 0.000 2.484 68 K HA -0.048 4.272 4.320 -0.000 0.000 0.280 68 K C -0.373 176.209 176.600 -0.031 0.000 1.013 68 K CA 0.370 56.622 56.287 -0.059 0.000 1.029 68 K CB 0.351 32.828 32.500 -0.039 0.000 0.902 68 K HN 0.602 nan 8.250 nan 0.000 0.481 69 E N -0.145 120.002 120.200 -0.088 0.000 3.286 69 E HA -0.167 4.183 4.350 -0.000 0.000 0.292 69 E C -0.871 175.824 176.600 0.159 0.000 0.928 69 E CA 0.692 57.099 56.400 0.011 0.000 0.982 69 E CB -1.479 28.330 29.700 0.180 0.000 1.500 69 E HN 0.776 nan 8.360 nan 0.000 0.441 70 S N 0.750 116.478 115.700 0.048 0.000 2.585 70 S HA 0.268 4.738 4.470 -0.000 0.000 0.273 70 S C 0.347 175.039 174.600 0.154 0.000 1.339 70 S CA -0.052 58.216 58.200 0.112 0.000 1.028 70 S CB 1.342 64.473 63.200 -0.114 0.000 0.906 70 S HN 0.147 nan 8.310 nan 0.000 0.528 71 T N 3.274 117.974 114.554 0.243 0.000 2.779 71 T HA 0.518 4.867 4.350 -0.000 0.000 0.280 71 T C -0.575 174.208 174.700 0.138 0.000 0.987 71 T CA -0.544 61.653 62.100 0.163 0.000 0.966 71 T CB 0.430 69.355 68.868 0.096 0.000 0.933 71 T HN 0.175 nan 8.240 nan 0.000 0.442 72 L N 3.196 124.428 121.223 0.015 0.000 2.334 72 L HA 0.485 4.824 4.340 -0.000 0.000 0.272 72 L C 0.323 177.114 176.870 -0.131 0.000 1.020 72 L CA -0.634 54.234 54.840 0.047 0.000 0.812 72 L CB 0.962 43.030 42.059 0.015 0.000 1.264 72 L HN 0.604 nan 8.230 nan 0.000 0.439 73 H N 2.154 121.280 119.070 0.092 0.000 2.505 73 H HA 0.378 4.933 4.556 -0.001 0.000 0.338 73 H C -1.083 174.277 175.328 0.053 0.000 1.057 73 H CA -0.856 55.233 56.048 0.069 0.000 1.202 73 H CB 2.461 32.256 29.762 0.055 0.000 1.466 73 H HN 0.290 nan 8.280 nan 0.000 0.499 74 L N 5.157 126.470 121.223 0.151 0.000 2.281 74 L HA 0.233 4.573 4.340 -0.000 0.000 0.285 74 L C -0.136 176.804 176.870 0.118 0.000 1.074 74 L CA -0.263 54.643 54.840 0.110 0.000 0.817 74 L CB 0.387 42.501 42.059 0.091 0.000 1.168 74 L HN 0.452 nan 8.230 nan 0.000 0.434 75 V N 2.963 122.931 119.914 0.090 0.000 3.155 75 V HA 0.616 4.736 4.120 -0.000 0.000 0.313 75 V C -0.279 175.852 176.094 0.061 0.000 1.162 75 V CA -1.192 61.152 62.300 0.073 0.000 1.048 75 V CB 1.800 33.655 31.823 0.052 0.000 1.092 75 V HN 0.590 nan 8.190 nan 0.000 0.447 76 L N 1.928 123.183 121.223 0.054 0.000 2.375 76 L HA 0.628 4.967 4.340 -0.000 0.000 0.271 76 L C 0.523 177.414 176.870 0.034 0.000 1.107 76 L CA -0.333 54.536 54.840 0.048 0.000 0.806 76 L CB 1.123 43.212 42.059 0.050 0.000 1.146 76 L HN 0.795 nan 8.230 nan 0.000 0.447 77 R N 0.000 120.518 120.500 0.031 0.000 0.000 77 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 77 R CA 0.000 56.114 56.100 0.024 0.000 0.000 77 R CB 0.000 30.314 30.300 0.023 0.000 0.000 77 R HN 0.000 nan 8.270 nan 0.000 0.000