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 2q4p_1_A DATA FIRST_RESID 22 DATA SEQUENCE PFRFSPEPTL EDIRRLHAEF AAERDWEQFH QPRNLLLALV GEVGELAELF DATA SEQUENCE QWKSDTEPGP QAWPPKERAA LQEELSDVLI YLVALAARCH VDLPQAVISK DATA SEQUENCE XDTNRQRYPV HLS 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.364 177.300 0.107 0.000 1.155 22 P CA 0.000 63.136 63.100 0.060 0.000 0.800 22 P CB 0.000 31.714 31.700 0.023 0.000 0.726 23 F N 3.942 123.870 119.950 -0.035 0.000 2.410 23 F HA 0.642 5.169 4.527 -0.000 0.000 0.349 23 F C 0.672 176.438 175.800 -0.057 0.000 1.117 23 F CA -0.408 57.577 58.000 -0.025 0.000 1.104 23 F CB 1.222 40.218 39.000 -0.006 0.000 1.122 23 F HN 0.203 nan 8.300 nan 0.000 0.483 24 R N 3.701 123.796 120.500 -0.675 0.000 2.981 24 R HA 0.593 4.933 4.340 -0.000 0.000 0.228 24 R C -0.612 175.117 176.300 -0.953 0.000 1.421 24 R CA -0.775 54.868 56.100 -0.760 0.000 1.073 24 R CB 0.403 30.493 30.300 -0.349 0.000 1.568 24 R HN 0.486 nan 8.270 nan 0.000 0.514 25 F N -0.814 118.789 119.950 -0.578 0.000 2.446 25 F HA 0.493 5.020 4.527 -0.000 0.000 0.234 25 F C 0.454 176.123 175.800 -0.218 0.000 1.067 25 F CA -0.257 57.510 58.000 -0.389 0.000 0.986 25 F CB -0.237 38.633 39.000 -0.217 0.000 1.145 25 F HN 0.561 nan 8.300 nan 0.000 0.661 26 S N -0.687 115.076 115.700 0.105 0.000 2.714 26 S HA 0.279 4.749 4.470 -0.000 0.000 0.297 26 S C -2.186 172.436 174.600 0.036 0.000 0.993 26 S CA -0.716 57.500 58.200 0.027 0.000 0.844 26 S CB 0.628 63.833 63.200 0.009 0.000 1.043 26 S HN 0.051 nan 8.310 nan 0.000 0.457 27 P HA 0.002 nan 4.420 nan 0.000 0.215 27 P C 0.040 177.342 177.300 0.004 0.000 1.157 27 P CA 1.145 64.247 63.100 0.003 0.000 0.859 27 P CB -0.182 31.513 31.700 -0.007 0.000 0.786 28 E N 1.228 121.427 120.200 -0.001 0.000 2.212 28 E HA 0.499 4.849 4.350 -0.000 0.000 0.270 28 E C -2.443 174.149 176.600 -0.013 0.000 0.956 28 E CA -2.776 53.621 56.400 -0.006 0.000 0.825 28 E CB -0.042 29.654 29.700 -0.006 0.000 1.167 28 E HN 0.074 nan 8.360 nan 0.000 0.400 29 P HA 0.056 nan 4.420 nan 0.000 0.272 29 P C -0.304 176.988 177.300 -0.013 0.000 1.230 29 P CA -0.408 62.684 63.100 -0.015 0.000 0.788 29 P CB 0.636 32.325 31.700 -0.020 0.000 0.949 30 T N 1.045 115.594 114.554 -0.008 0.000 2.640 30 T HA 0.030 4.380 4.350 -0.000 0.000 0.316 30 T C 1.612 176.306 174.700 -0.011 0.000 1.036 30 T CA -0.189 61.908 62.100 -0.006 0.000 1.009 30 T CB 0.083 68.949 68.868 -0.003 0.000 1.017 30 T HN 0.314 nan 8.240 nan 0.000 0.530 31 L N 0.286 121.504 121.223 -0.009 0.000 2.240 31 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 31 L C 2.632 179.495 176.870 -0.011 0.000 1.106 31 L CA 0.917 55.748 54.840 -0.014 0.000 0.793 31 L CB -0.292 41.762 42.059 -0.009 0.000 0.927 31 L HN 0.663 nan 8.230 nan 0.000 0.446 32 E N 0.944 121.141 120.200 -0.005 0.000 2.035 32 E HA -0.303 4.047 4.350 -0.000 0.000 0.204 32 E C 1.576 178.176 176.600 0.001 0.000 1.025 32 E CA 2.406 58.806 56.400 -0.001 0.000 0.835 32 E CB -0.491 29.209 29.700 -0.001 0.000 0.764 32 E HN 0.452 nan 8.360 nan 0.000 0.457 33 D N 0.015 120.414 120.400 -0.001 0.000 2.228 33 D HA -0.169 4.471 4.640 -0.000 0.000 0.203 33 D C 2.174 178.473 176.300 -0.001 0.000 0.988 33 D CA 1.344 55.346 54.000 0.002 0.000 0.864 33 D CB -0.153 40.647 40.800 -0.001 0.000 0.928 33 D HN 0.377 nan 8.370 nan 0.000 0.469 34 I N 0.596 121.156 120.570 -0.017 0.000 2.617 34 I HA -0.128 4.042 4.170 -0.000 0.000 0.256 34 I C 2.641 178.747 176.117 -0.018 0.000 1.167 34 I CA 0.283 61.562 61.300 -0.035 0.000 1.469 34 I CB -0.128 37.831 38.000 -0.068 0.000 1.098 34 I HN -0.133 nan 8.210 nan 0.000 0.436 35 R N 1.480 121.979 120.500 -0.003 0.000 2.148 35 R HA -0.182 4.158 4.340 -0.000 0.000 0.227 35 R C 2.343 178.666 176.300 0.037 0.000 1.103 35 R CA 1.255 57.365 56.100 0.017 0.000 0.983 35 R CB -0.090 30.221 30.300 0.017 0.000 0.874 35 R HN 0.260 nan 8.270 nan 0.000 0.451 36 R N 0.370 120.890 120.500 0.033 0.000 2.057 36 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 36 R C 2.298 178.639 176.300 0.068 0.000 1.136 36 R CA 1.346 57.474 56.100 0.047 0.000 0.952 36 R CB -0.297 30.023 30.300 0.034 0.000 0.848 36 R HN 0.215 nan 8.270 nan 0.000 0.430 37 L N -0.748 120.511 121.223 0.061 0.000 2.083 37 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 37 L C 1.396 178.354 176.870 0.147 0.000 1.083 37 L CA 1.185 56.084 54.840 0.098 0.000 0.752 37 L CB -0.253 41.847 42.059 0.068 0.000 0.899 37 L HN 0.296 nan 8.230 nan 0.000 0.433 38 H N -0.883 118.146 119.070 -0.069 0.000 2.638 38 H HA 0.372 4.928 4.556 -0.000 0.000 0.293 38 H C 0.642 175.939 175.328 -0.052 0.000 1.316 38 H CA 0.297 56.254 56.048 -0.152 0.000 1.099 38 H CB 0.359 29.948 29.762 -0.289 0.000 1.515 38 H HN 0.224 nan 8.280 nan 0.000 0.505 39 A N -0.657 122.209 122.820 0.077 0.000 1.853 39 A HA 0.098 4.418 4.320 -0.000 0.000 0.204 39 A C 1.906 179.574 177.584 0.140 0.000 1.724 39 A CA -0.083 51.995 52.037 0.069 0.000 1.105 39 A CB 0.373 19.431 19.000 0.097 0.000 1.101 39 A HN 0.304 nan 8.150 nan 0.000 0.495 40 E N -0.627 119.661 120.200 0.146 0.000 2.122 40 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 40 E C 1.615 178.286 176.600 0.118 0.000 0.977 40 E CA 0.696 57.184 56.400 0.145 0.000 0.820 40 E CB -0.219 29.544 29.700 0.106 0.000 0.770 40 E HN 0.460 nan 8.360 nan 0.000 0.462 41 F N 1.566 121.471 119.950 -0.074 0.000 2.102 41 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 41 F C 2.098 177.734 175.800 -0.273 0.000 1.105 41 F CA 1.694 59.583 58.000 -0.185 0.000 1.239 41 F CB -0.553 38.288 39.000 -0.265 0.000 0.991 41 F HN -0.001 nan 8.300 nan 0.000 0.474 42 A N -0.047 122.805 122.820 0.053 0.000 2.066 42 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 42 A C 2.324 180.049 177.584 0.235 0.000 1.157 42 A CA 1.211 53.201 52.037 -0.077 0.000 0.670 42 A CB -1.347 17.409 19.000 -0.407 0.000 0.804 42 A HN 0.472 nan 8.150 nan 0.000 0.453 43 A N 0.810 123.800 122.820 0.283 0.000 1.930 43 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 43 A C 1.565 179.337 177.584 0.315 0.000 1.175 43 A CA 1.279 53.604 52.037 0.479 0.000 0.627 43 A CB -0.436 18.835 19.000 0.452 0.000 0.815 43 A HN 0.663 nan 8.150 nan 0.000 0.443 44 E N -0.234 120.041 120.200 0.125 0.000 2.365 44 E HA 0.180 4.530 4.350 -0.000 0.000 0.188 44 E C 0.204 176.828 176.600 0.041 0.000 1.102 44 E CA -0.057 56.368 56.400 0.041 0.000 0.927 44 E CB 0.005 29.662 29.700 -0.072 0.000 1.073 44 E HN 0.489 nan 8.360 nan 0.000 0.467 45 R N 0.212 120.793 120.500 0.135 0.000 2.869 45 R HA 0.198 4.538 4.340 -0.000 0.000 0.261 45 R C -1.140 175.322 176.300 0.269 0.000 1.116 45 R CA -1.098 55.094 56.100 0.154 0.000 0.979 45 R CB 0.683 31.041 30.300 0.097 0.000 1.241 45 R HN -0.050 nan 8.270 nan 0.000 0.463 46 D N 0.891 121.450 120.400 0.265 0.000 2.502 46 D HA -0.144 4.496 4.640 -0.000 0.000 0.249 46 D C 0.515 177.045 176.300 0.384 0.000 1.188 46 D CA 0.433 54.601 54.000 0.281 0.000 0.890 46 D CB 0.531 41.462 40.800 0.217 0.000 1.140 46 D HN 0.290 nan 8.370 nan 0.000 0.505 47 W N 3.514 124.899 121.300 0.141 0.000 2.309 47 W HA -0.208 4.452 4.660 -0.000 0.000 0.326 47 W C 1.540 178.230 176.519 0.284 0.000 1.222 47 W CA 0.795 58.164 57.345 0.039 0.000 1.237 47 W CB -0.118 29.231 29.460 -0.185 0.000 1.180 47 W HN 0.511 nan 8.180 nan 0.000 0.456 48 E N 0.357 120.728 120.200 0.284 0.000 2.333 48 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 48 E C 1.781 178.431 176.600 0.083 0.000 1.010 48 E CA 1.238 57.736 56.400 0.163 0.000 0.841 48 E CB -0.570 29.214 29.700 0.140 0.000 0.757 48 E HN 0.568 nan 8.360 nan 0.000 0.508 49 Q N -0.720 119.148 119.800 0.114 0.000 1.946 49 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 49 Q C 1.142 177.051 176.000 -0.152 0.000 0.979 49 Q CA 0.914 56.715 55.803 -0.003 0.000 0.834 49 Q CB -0.089 28.697 28.738 0.081 0.000 0.899 49 Q HN 0.238 nan 8.270 nan 0.000 0.431 50 F N -0.219 119.682 119.950 -0.081 0.000 2.725 50 F HA 0.051 4.578 4.527 -0.000 0.000 0.303 50 F C 0.799 176.183 175.800 -0.694 0.000 1.167 50 F CA 0.414 58.238 58.000 -0.293 0.000 1.403 50 F CB 0.292 39.125 39.000 -0.278 0.000 1.077 50 F HN 0.299 nan 8.300 nan 0.000 0.537 51 H N -3.112 115.838 119.070 -0.200 0.000 3.017 51 H HA 0.152 4.708 4.556 -0.000 0.000 0.255 51 H C 0.919 176.150 175.328 -0.162 0.000 0.990 51 H CA -0.024 55.837 56.048 -0.311 0.000 1.205 51 H CB 0.190 29.479 29.762 -0.788 0.000 1.460 51 H HN -0.163 nan 8.280 nan 0.000 0.478 52 Q N 2.248 122.017 119.800 -0.052 0.000 2.286 52 Q HA 0.047 4.387 4.340 -0.000 0.000 0.267 52 Q C -1.720 174.235 176.000 -0.076 0.000 1.028 52 Q CA -1.851 53.928 55.803 -0.040 0.000 0.901 52 Q CB 1.275 29.986 28.738 -0.045 0.000 1.183 52 Q HN 0.199 nan 8.270 nan 0.000 0.392 53 P HA -0.186 nan 4.420 nan 0.000 0.215 53 P C 0.769 178.021 177.300 -0.080 0.000 1.163 53 P CA 1.490 64.558 63.100 -0.053 0.000 0.894 53 P CB 0.161 31.842 31.700 -0.032 0.000 0.791 54 R N -1.034 119.423 120.500 -0.072 0.000 2.261 54 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 54 R C 1.647 177.869 176.300 -0.130 0.000 1.141 54 R CA 1.287 57.336 56.100 -0.085 0.000 1.001 54 R CB -0.753 29.510 30.300 -0.062 0.000 0.866 54 R HN 0.290 nan 8.270 nan 0.000 0.468 55 N N 0.279 118.881 118.700 -0.163 0.000 2.207 55 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 55 N C 1.731 177.022 175.510 -0.365 0.000 1.020 55 N CA 0.796 53.695 53.050 -0.251 0.000 0.858 55 N CB -0.117 38.207 38.487 -0.273 0.000 0.991 55 N HN 0.112 nan 8.380 nan 0.000 0.427 56 L N 0.036 121.070 121.223 -0.314 0.000 2.093 56 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 56 L C 2.089 178.790 176.870 -0.281 0.000 1.085 56 L CA 0.564 55.218 54.840 -0.309 0.000 0.755 56 L CB -0.401 41.620 42.059 -0.062 0.000 0.904 56 L HN 0.201 nan 8.230 nan 0.000 0.435 57 L N 0.075 121.192 121.223 -0.175 0.000 1.973 57 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 57 L C 2.290 179.066 176.870 -0.156 0.000 1.073 57 L CA 1.789 56.557 54.840 -0.119 0.000 0.746 57 L CB -0.593 41.415 42.059 -0.085 0.000 0.891 57 L HN 0.055 nan 8.230 nan 0.000 0.433 58 L N -0.164 120.955 121.223 -0.174 0.000 2.187 58 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 58 L C 2.668 179.399 176.870 -0.233 0.000 1.100 58 L CA 1.008 55.749 54.840 -0.165 0.000 0.765 58 L CB -0.880 41.090 42.059 -0.147 0.000 0.904 58 L HN 0.495 nan 8.230 nan 0.000 0.437 59 A N 0.007 122.590 122.820 -0.396 0.000 1.902 59 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 59 A C 2.169 179.483 177.584 -0.450 0.000 1.181 59 A CA 1.604 53.260 52.037 -0.635 0.000 0.623 59 A CB -0.527 17.680 19.000 -1.323 0.000 0.818 59 A HN 0.332 nan 8.150 nan 0.000 0.443 60 L N 0.070 121.129 121.223 -0.274 0.000 2.005 60 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 60 L C 2.324 179.187 176.870 -0.012 0.000 1.072 60 L CA 2.032 56.883 54.840 0.019 0.000 0.744 60 L CB -0.869 41.221 42.059 0.053 0.000 0.895 60 L HN 0.129 nan 8.230 nan 0.000 0.433 61 V N 0.683 120.564 119.914 -0.056 0.000 2.324 61 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 61 V C 2.638 178.708 176.094 -0.040 0.000 1.060 61 V CA 1.898 64.171 62.300 -0.046 0.000 1.042 61 V CB -1.827 29.962 31.823 -0.058 0.000 0.650 61 V HN 0.659 nan 8.190 nan 0.000 0.450 62 G N -0.893 107.874 108.800 -0.054 0.000 2.402 62 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 62 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 62 G C 1.491 176.388 174.900 -0.005 0.000 1.162 62 G CA 0.846 45.924 45.100 -0.037 0.000 0.777 62 G HN 0.493 nan 8.290 nan 0.000 0.539 63 E N 0.095 120.308 120.200 0.022 0.000 2.077 63 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 63 E C 2.722 179.338 176.600 0.028 0.000 0.989 63 E CA 0.683 57.122 56.400 0.065 0.000 0.800 63 E CB -0.354 29.443 29.700 0.162 0.000 0.746 63 E HN 0.197 nan 8.360 nan 0.000 0.452 64 V N -0.149 119.770 119.914 0.008 0.000 2.626 64 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 64 V C 2.115 178.193 176.094 -0.027 0.000 1.067 64 V CA 1.710 63.999 62.300 -0.019 0.000 1.081 64 V CB -0.775 31.032 31.823 -0.028 0.000 0.686 64 V HN 0.424 nan 8.190 nan 0.000 0.468 65 G N -0.411 108.377 108.800 -0.019 0.000 2.404 65 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 65 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 65 G C 1.443 176.335 174.900 -0.014 0.000 1.174 65 G CA 0.385 45.471 45.100 -0.025 0.000 0.780 65 G HN 0.459 nan 8.290 nan 0.000 0.537 66 E N 0.100 120.303 120.200 0.006 0.000 2.204 66 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 66 E C 2.436 179.061 176.600 0.042 0.000 0.990 66 E CA 0.346 56.759 56.400 0.023 0.000 0.821 66 E CB -0.239 29.485 29.700 0.040 0.000 0.750 66 E HN 0.359 nan 8.360 nan 0.000 0.477 67 L N 0.917 122.161 121.223 0.035 0.000 2.027 67 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 67 L C 2.253 179.144 176.870 0.035 0.000 1.074 67 L CA 1.841 56.712 54.840 0.051 0.000 0.745 67 L CB -0.870 41.171 42.059 -0.030 0.000 0.898 67 L HN 0.044 nan 8.230 nan 0.000 0.433 68 A N -0.522 122.278 122.820 -0.033 0.000 1.869 68 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 68 A C 2.159 179.722 177.584 -0.035 0.000 1.203 68 A CA 2.354 54.357 52.037 -0.057 0.000 0.638 68 A CB -0.898 18.057 19.000 -0.075 0.000 0.831 68 A HN 0.612 nan 8.150 nan 0.000 0.450 69 E N -0.638 119.527 120.200 -0.058 0.000 2.153 69 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 69 E C 1.444 178.013 176.600 -0.053 0.000 0.988 69 E CA 0.535 56.865 56.400 -0.117 0.000 0.811 69 E CB -0.216 29.434 29.700 -0.083 0.000 0.746 69 E HN 0.566 nan 8.360 nan 0.000 0.466 70 L N 0.195 121.468 121.223 0.084 0.000 2.693 70 L HA 0.031 4.371 4.340 -0.000 0.000 0.242 70 L C 0.233 177.275 176.870 0.286 0.000 1.157 70 L CA 0.513 55.444 54.840 0.151 0.000 0.929 70 L CB 0.063 42.262 42.059 0.233 0.000 1.103 70 L HN 0.154 nan 8.230 nan 0.000 0.430 71 F N -2.307 117.576 119.950 -0.111 0.000 3.087 71 F HA -0.040 4.487 4.527 -0.000 0.000 0.371 71 F C 1.943 177.634 175.800 -0.181 0.000 1.144 71 F CA -0.222 57.726 58.000 -0.086 0.000 1.030 71 F CB 0.379 39.386 39.000 0.011 0.000 1.366 71 F HN 0.059 nan 8.300 nan 0.000 0.522 72 Q N 0.537 120.232 119.800 -0.175 0.000 2.061 72 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 72 Q C 0.808 176.470 176.000 -0.565 0.000 0.984 72 Q CA 2.455 57.953 55.803 -0.509 0.000 0.846 72 Q CB -0.558 27.643 28.738 -0.896 0.000 0.902 72 Q HN 0.636 nan 8.270 nan 0.000 0.421 73 W N 1.396 122.679 121.300 -0.029 0.000 3.239 73 W HA 0.358 5.018 4.660 -0.000 0.000 0.348 73 W C -0.010 176.470 176.519 -0.066 0.000 1.183 73 W CA -1.037 56.281 57.345 -0.045 0.000 1.819 73 W CB 0.713 30.134 29.460 -0.064 0.000 1.091 73 W HN -0.176 nan 8.180 nan 0.000 0.629 74 K N 1.124 121.547 120.400 0.039 0.000 2.270 74 K HA 0.226 4.546 4.320 -0.000 0.000 0.276 74 K C 0.292 176.932 176.600 0.068 0.000 1.023 74 K CA -0.046 56.236 56.287 -0.008 0.000 0.955 74 K CB 1.397 33.836 32.500 -0.101 0.000 0.975 74 K HN -0.255 nan 8.250 nan 0.000 0.471 75 S N 2.293 118.031 115.700 0.063 0.000 2.505 75 S HA -0.010 4.460 4.470 -0.000 0.000 0.276 75 S C 0.873 175.529 174.600 0.094 0.000 1.274 75 S CA -0.456 57.790 58.200 0.076 0.000 1.053 75 S CB 0.461 63.696 63.200 0.059 0.000 0.919 75 S HN 0.434 nan 8.310 nan 0.000 0.490 76 D N 2.718 123.174 120.400 0.094 0.000 2.322 76 D HA -0.107 4.533 4.640 -0.000 0.000 0.210 76 D C 1.388 177.742 176.300 0.090 0.000 0.983 76 D CA 1.478 55.538 54.000 0.099 0.000 0.902 76 D CB 0.211 41.056 40.800 0.075 0.000 0.905 76 D HN 0.480 nan 8.370 nan 0.000 0.483 77 T N 0.398 114.997 114.554 0.076 0.000 3.246 77 T HA -0.037 4.313 4.350 -0.000 0.000 0.231 77 T C 0.610 175.353 174.700 0.070 0.000 0.986 77 T CA -0.088 62.050 62.100 0.063 0.000 1.340 77 T CB 0.012 68.909 68.868 0.048 0.000 1.063 77 T HN 0.324 nan 8.240 nan 0.000 0.427 78 E N 2.638 122.877 120.200 0.065 0.000 2.721 78 E HA -0.123 4.227 4.350 -0.000 0.000 0.284 78 E C -2.518 174.146 176.600 0.106 0.000 1.053 78 E CA -0.752 55.688 56.400 0.067 0.000 1.015 78 E CB -0.662 29.066 29.700 0.045 0.000 1.051 78 E HN 0.097 nan 8.360 nan 0.000 0.465 79 P HA -0.093 nan 4.420 nan 0.000 0.235 79 P C 0.170 177.655 177.300 0.309 0.000 1.068 79 P CA 1.241 64.439 63.100 0.162 0.000 0.934 79 P CB -0.216 31.580 31.700 0.161 0.000 0.863 80 G N 5.416 114.317 108.800 0.168 0.000 2.794 80 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.249 80 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.249 80 G C -1.265 173.408 174.900 -0.378 0.000 1.236 80 G CA -0.965 44.200 45.100 0.108 0.000 0.880 80 G HN 0.283 nan 8.290 nan 0.000 0.586 81 P HA -0.268 nan 4.420 nan 0.000 0.225 81 P C 1.849 178.172 177.300 -1.629 0.000 1.154 81 P CA 2.208 63.974 63.100 -2.224 0.000 0.933 81 P CB 0.047 31.133 31.700 -1.023 0.000 0.790 82 Q N -1.518 117.819 119.800 -0.771 0.000 2.167 82 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 82 Q C 1.421 177.238 176.000 -0.304 0.000 0.970 82 Q CA 1.269 56.803 55.803 -0.449 0.000 0.855 82 Q CB -0.445 28.122 28.738 -0.285 0.000 0.911 82 Q HN 0.179 nan 8.270 nan 0.000 0.438 83 A N 0.267 122.938 122.820 -0.249 0.000 3.197 83 A HA 0.204 4.524 4.320 -0.000 0.000 0.263 83 A C -1.031 176.715 177.584 0.271 0.000 1.524 83 A CA -0.423 51.616 52.037 0.004 0.000 1.176 83 A CB -0.404 18.623 19.000 0.046 0.000 1.096 83 A HN 0.201 nan 8.150 nan 0.000 0.655 84 W N -1.367 119.900 121.300 -0.055 0.000 3.165 84 W HA 0.531 5.191 4.660 -0.000 0.000 0.351 84 W C -2.663 173.831 176.519 -0.040 0.000 1.164 84 W CA -2.788 54.523 57.345 -0.057 0.000 1.074 84 W CB -0.951 28.459 29.460 -0.083 0.000 1.499 84 W HN -0.013 nan 8.180 nan 0.000 0.600 85 P HA 0.198 nan 4.420 nan 0.000 0.275 85 P C -1.961 175.425 177.300 0.144 0.000 1.270 85 P CA -0.357 62.820 63.100 0.128 0.000 0.791 85 P CB 0.405 32.155 31.700 0.083 0.000 1.089 86 P HA 0.103 nan 4.420 nan 0.000 0.238 86 P C 0.457 177.801 177.300 0.074 0.000 1.183 86 P CA 0.961 64.100 63.100 0.065 0.000 0.813 86 P CB 0.221 31.943 31.700 0.037 0.000 0.944 87 K N -0.144 120.303 120.400 0.077 0.000 2.504 87 K HA -0.020 4.300 4.320 -0.000 0.000 0.195 87 K C 1.552 178.211 176.600 0.098 0.000 1.036 87 K CA 0.847 57.176 56.287 0.070 0.000 0.984 87 K CB -0.131 32.401 32.500 0.052 0.000 0.788 87 K HN 0.281 nan 8.250 nan 0.000 0.488 88 E N 0.128 120.421 120.200 0.155 0.000 2.134 88 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 88 E C 1.862 178.663 176.600 0.335 0.000 0.937 88 E CA 0.184 56.745 56.400 0.268 0.000 0.874 88 E CB 0.035 29.971 29.700 0.394 0.000 0.853 88 E HN 0.136 nan 8.360 nan 0.000 0.471 89 R N 1.368 122.006 120.500 0.230 0.000 2.105 89 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 89 R C 2.429 178.750 176.300 0.035 0.000 1.135 89 R CA 1.125 57.211 56.100 -0.023 0.000 0.967 89 R CB -0.450 29.758 30.300 -0.153 0.000 0.861 89 R HN 0.103 nan 8.270 nan 0.000 0.442 90 A N 1.513 124.369 122.820 0.059 0.000 1.869 90 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 90 A C 2.376 179.995 177.584 0.058 0.000 1.203 90 A CA 2.224 54.290 52.037 0.047 0.000 0.638 90 A CB -0.855 18.176 19.000 0.052 0.000 0.831 90 A HN 0.437 nan 8.150 nan 0.000 0.450 91 A N -0.941 121.932 122.820 0.089 0.000 1.975 91 A HA 0.220 4.540 4.320 -0.000 0.000 0.215 91 A C 2.085 179.741 177.584 0.119 0.000 1.170 91 A CA 1.360 53.451 52.037 0.091 0.000 0.656 91 A CB -0.541 18.516 19.000 0.094 0.000 0.821 91 A HN 1.062 nan 8.150 nan 0.000 0.449 92 L N -0.670 120.662 121.223 0.181 0.000 2.046 92 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 92 L C 2.083 179.041 176.870 0.146 0.000 1.077 92 L CA 2.628 57.625 54.840 0.262 0.000 0.747 92 L CB -0.797 41.506 42.059 0.406 0.000 0.896 92 L HN 0.420 nan 8.230 nan 0.000 0.432 93 Q N -0.045 119.799 119.800 0.074 0.000 2.291 93 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 93 Q C 1.937 177.938 176.000 0.002 0.000 0.970 93 Q CA 1.665 57.477 55.803 0.015 0.000 0.876 93 Q CB 0.086 28.818 28.738 -0.009 0.000 0.935 93 Q HN 0.780 nan 8.270 nan 0.000 0.455 94 E N -0.044 120.171 120.200 0.025 0.000 2.051 94 E HA -0.133 4.217 4.350 -0.000 0.000 0.189 94 E C 1.777 178.378 176.600 0.001 0.000 0.979 94 E CA 0.719 57.123 56.400 0.005 0.000 0.803 94 E CB 0.160 29.876 29.700 0.026 0.000 0.761 94 E HN 0.279 nan 8.360 nan 0.000 0.451 95 E N 0.892 121.115 120.200 0.039 0.000 2.204 95 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 95 E C 2.187 178.787 176.600 -0.002 0.000 0.990 95 E CA 0.663 57.084 56.400 0.036 0.000 0.821 95 E CB -0.180 29.560 29.700 0.066 0.000 0.750 95 E HN 0.313 nan 8.360 nan 0.000 0.477 96 L N 0.691 121.907 121.223 -0.010 0.000 2.023 96 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 96 L C 2.491 179.307 176.870 -0.091 0.000 1.073 96 L CA 1.217 56.029 54.840 -0.047 0.000 0.745 96 L CB -0.505 41.529 42.059 -0.042 0.000 0.900 96 L HN -0.011 nan 8.230 nan 0.000 0.435 97 S N -0.371 115.267 115.700 -0.103 0.000 2.387 97 S HA -0.217 4.253 4.470 -0.000 0.000 0.230 97 S C 1.585 176.053 174.600 -0.219 0.000 1.035 97 S CA 1.530 59.637 58.200 -0.155 0.000 1.014 97 S CB -0.328 62.790 63.200 -0.136 0.000 0.836 97 S HN 0.422 nan 8.310 nan 0.000 0.466 98 D N 0.656 120.938 120.400 -0.197 0.000 2.162 98 D HA 0.022 4.662 4.640 -0.000 0.000 0.203 98 D C 1.992 178.163 176.300 -0.215 0.000 0.967 98 D CA 0.538 54.352 54.000 -0.309 0.000 0.840 98 D CB -0.201 40.516 40.800 -0.138 0.000 0.972 98 D HN 0.177 nan 8.370 nan 0.000 0.482 99 V N 1.220 121.093 119.914 -0.068 0.000 2.490 99 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 99 V C 2.313 178.376 176.094 -0.052 0.000 1.061 99 V CA 0.987 63.285 62.300 -0.003 0.000 1.064 99 V CB -0.174 31.639 31.823 -0.017 0.000 0.670 99 V HN 0.149 nan 8.190 nan 0.000 0.461 100 L N -0.482 120.667 121.223 -0.123 0.000 2.162 100 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 100 L C 2.055 178.810 176.870 -0.192 0.000 1.086 100 L CA 1.593 56.353 54.840 -0.134 0.000 0.778 100 L CB -0.424 41.549 42.059 -0.144 0.000 0.928 100 L HN 0.202 nan 8.230 nan 0.000 0.446 101 I N -1.380 118.991 120.570 -0.332 0.000 2.179 101 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 101 I C 2.034 177.897 176.117 -0.422 0.000 1.088 101 I CA 1.284 62.280 61.300 -0.507 0.000 1.357 101 I CB -0.459 37.017 38.000 -0.875 0.000 1.051 101 I HN 0.210 nan 8.210 nan 0.000 0.409 102 Y N 0.108 120.287 120.300 -0.201 0.000 2.439 102 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 102 Y C 2.167 178.012 175.900 -0.091 0.000 1.130 102 Y CA 0.614 58.639 58.100 -0.124 0.000 1.254 102 Y CB -0.599 37.808 38.460 -0.089 0.000 1.000 102 Y HN 0.135 nan 8.280 nan 0.000 0.554 103 L N -1.137 120.105 121.223 0.031 0.000 2.095 103 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 103 L C 2.122 178.988 176.870 -0.007 0.000 1.080 103 L CA 1.243 56.088 54.840 0.008 0.000 0.759 103 L CB -0.702 41.347 42.059 -0.016 0.000 0.914 103 L HN -0.028 nan 8.230 nan 0.000 0.439 104 V N 0.072 119.961 119.914 -0.043 0.000 2.358 104 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 104 V C 2.770 178.859 176.094 -0.008 0.000 1.047 104 V CA 1.528 63.805 62.300 -0.039 0.000 1.035 104 V CB -1.013 30.763 31.823 -0.079 0.000 0.658 104 V HN 0.590 nan 8.190 nan 0.000 0.452 105 A N -0.368 122.452 122.820 -0.000 0.000 1.933 105 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 105 A C 2.116 179.730 177.584 0.050 0.000 1.175 105 A CA 2.022 54.090 52.037 0.052 0.000 0.628 105 A CB -0.510 18.574 19.000 0.140 0.000 0.814 105 A HN 0.437 nan 8.150 nan 0.000 0.444 106 L N -0.138 121.111 121.223 0.043 0.000 1.948 106 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 106 L C 2.736 179.625 176.870 0.031 0.000 1.074 106 L CA 2.430 57.286 54.840 0.026 0.000 0.753 106 L CB -1.226 40.842 42.059 0.015 0.000 0.888 106 L HN 0.363 nan 8.230 nan 0.000 0.432 107 A N -0.191 122.645 122.820 0.028 0.000 1.909 107 A HA -0.357 3.963 4.320 -0.000 0.000 0.221 107 A C 2.457 180.078 177.584 0.061 0.000 1.223 107 A CA 3.212 55.270 52.037 0.035 0.000 0.658 107 A CB -1.621 17.392 19.000 0.023 0.000 0.831 107 A HN 0.749 nan 8.150 nan 0.000 0.462 108 A N -0.379 122.478 122.820 0.061 0.000 1.859 108 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 108 A C 2.165 179.846 177.584 0.162 0.000 1.198 108 A CA 2.816 54.906 52.037 0.089 0.000 0.629 108 A CB -0.597 18.444 19.000 0.069 0.000 0.830 108 A HN 0.581 nan 8.150 nan 0.000 0.446 109 R N -0.025 120.546 120.500 0.119 0.000 2.139 109 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 109 R C 1.548 177.887 176.300 0.064 0.000 1.145 109 R CA 2.266 58.433 56.100 0.113 0.000 0.976 109 R CB -1.498 28.829 30.300 0.044 0.000 0.866 109 R HN 0.540 nan 8.270 nan 0.000 0.449 110 C N -0.405 118.929 119.300 0.057 0.000 2.626 110 C HA 0.244 4.704 4.460 -0.000 0.000 0.266 110 C C 0.194 175.228 174.990 0.074 0.000 1.317 110 C CA 0.219 59.240 59.018 0.005 0.000 1.716 110 C CB -1.846 25.904 27.740 0.015 0.000 1.819 110 C HN 0.740 nan 8.230 nan 0.000 0.578 111 H N -1.690 117.395 119.070 0.024 0.000 2.820 111 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 111 H C 0.061 175.400 175.328 0.018 0.000 1.187 111 H CA -0.019 56.044 56.048 0.025 0.000 1.144 111 H CB -1.377 28.401 29.762 0.027 0.000 1.354 111 H HN 0.317 nan 8.280 nan 0.000 0.395 112 V N 1.613 121.602 119.914 0.125 0.000 2.461 112 V HA -0.005 4.115 4.120 -0.000 0.000 0.275 112 V C 0.882 177.008 176.094 0.053 0.000 1.047 112 V CA 0.069 62.413 62.300 0.072 0.000 0.955 112 V CB 1.524 33.374 31.823 0.046 0.000 0.988 112 V HN 0.267 nan 8.190 nan 0.000 0.471 113 D N 4.811 125.235 120.400 0.040 0.000 2.713 113 D HA 0.073 4.713 4.640 -0.000 0.000 0.229 113 D C 1.155 177.466 176.300 0.019 0.000 1.136 113 D CA -0.372 53.643 54.000 0.025 0.000 1.010 113 D CB 0.255 41.066 40.800 0.019 0.000 1.084 113 D HN 0.341 nan 8.370 nan 0.000 0.495 114 L N 3.499 124.733 121.223 0.018 0.000 2.095 114 L HA -0.232 4.108 4.340 -0.000 0.000 0.229 114 L C -0.827 176.049 176.870 0.011 0.000 1.097 114 L CA 2.371 57.218 54.840 0.013 0.000 0.813 114 L CB -1.460 40.604 42.059 0.009 0.000 0.907 114 L HN 0.327 nan 8.230 nan 0.000 0.445 115 P HA -0.198 nan 4.420 nan 0.000 0.215 115 P C 1.624 178.929 177.300 0.008 0.000 1.163 115 P CA 1.504 64.608 63.100 0.008 0.000 0.894 115 P CB -0.061 31.642 31.700 0.006 0.000 0.791 116 Q N -1.149 118.656 119.800 0.009 0.000 2.123 116 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 116 Q C 2.233 178.239 176.000 0.011 0.000 0.966 116 Q CA 1.715 57.523 55.803 0.010 0.000 0.845 116 Q CB -1.344 27.400 28.738 0.010 0.000 0.907 116 Q HN 0.144 nan 8.270 nan 0.000 0.439 117 A N 0.229 123.057 122.820 0.013 0.000 1.865 117 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 117 A C 2.417 180.008 177.584 0.012 0.000 1.191 117 A CA 1.812 53.857 52.037 0.013 0.000 0.623 117 A CB -0.909 18.101 19.000 0.015 0.000 0.826 117 A HN 0.211 nan 8.150 nan 0.000 0.444 118 V N 0.540 120.460 119.914 0.011 0.000 2.324 118 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 118 V C 2.380 178.479 176.094 0.009 0.000 1.060 118 V CA 2.069 64.375 62.300 0.010 0.000 1.042 118 V CB -0.828 31.001 31.823 0.010 0.000 0.650 118 V HN 0.574 nan 8.190 nan 0.000 0.450 119 I N 0.035 120.610 120.570 0.008 0.000 2.077 119 I HA -0.376 3.794 4.170 -0.000 0.000 0.231 119 I C 2.713 178.835 176.117 0.008 0.000 1.011 119 I CA 2.389 63.692 61.300 0.006 0.000 1.304 119 I CB -0.829 37.174 38.000 0.006 0.000 1.019 119 I HN 0.366 nan 8.210 nan 0.000 0.388 120 S N 0.252 115.957 115.700 0.009 0.000 2.399 120 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 120 S C 1.174 175.782 174.600 0.013 0.000 1.022 120 S CA 0.904 59.110 58.200 0.011 0.000 0.983 120 S CB -0.225 62.981 63.200 0.011 0.000 0.803 120 S HN 0.234 nan 8.310 nan 0.000 0.480 124 T N 1.311 115.878 114.554 0.021 0.000 2.708 124 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 124 T C 1.546 176.270 174.700 0.040 0.000 1.037 124 T CA 1.434 63.550 62.100 0.027 0.000 1.146 124 T CB -0.209 68.673 68.868 0.023 0.000 0.865 124 T HN 0.039 nan 8.240 nan 0.000 0.435 125 N N 0.788 119.513 118.700 0.043 0.000 2.166 125 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 125 N C 1.879 177.439 175.510 0.083 0.000 1.019 125 N CA 0.781 53.871 53.050 0.066 0.000 0.856 125 N CB -0.311 38.204 38.487 0.047 0.000 0.993 125 N HN 0.330 nan 8.380 nan 0.000 0.426 126 R N 0.915 121.444 120.500 0.050 0.000 2.081 126 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 126 R C 2.052 178.397 176.300 0.075 0.000 1.131 126 R CA 1.306 57.435 56.100 0.048 0.000 0.960 126 R CB -0.039 30.275 30.300 0.023 0.000 0.856 126 R HN 0.354 nan 8.270 nan 0.000 0.436 127 Q N 0.398 120.234 119.800 0.060 0.000 1.809 127 Q HA -0.209 4.131 4.340 -0.000 0.000 0.269 127 Q C 1.845 177.890 176.000 0.075 0.000 0.984 127 Q CA 1.769 57.605 55.803 0.055 0.000 0.885 127 Q CB -0.112 28.648 28.738 0.036 0.000 0.933 127 Q HN 0.273 nan 8.270 nan 0.000 0.422 128 R N -1.061 119.476 120.500 0.061 0.000 2.292 128 R HA -0.246 4.094 4.340 -0.000 0.000 0.268 128 R C 0.496 176.830 176.300 0.056 0.000 1.150 128 R CA 1.592 57.720 56.100 0.047 0.000 0.993 128 R CB -0.681 29.648 30.300 0.049 0.000 0.901 128 R HN 0.339 nan 8.270 nan 0.000 0.470 129 Y N 1.693 121.999 120.300 0.009 0.000 2.841 129 Y HA 0.319 4.869 4.550 -0.000 0.000 0.329 129 Y C -2.336 173.574 175.900 0.017 0.000 1.062 129 Y CA -3.919 54.189 58.100 0.014 0.000 1.281 129 Y CB 0.619 39.086 38.460 0.012 0.000 1.147 129 Y HN -0.105 nan 8.280 nan 0.000 0.521 130 P HA 0.034 nan 4.420 nan 0.000 0.268 130 P C -0.415 177.038 177.300 0.255 0.000 1.205 130 P CA -0.065 63.132 63.100 0.162 0.000 0.771 130 P CB 0.720 32.466 31.700 0.076 0.000 0.858 131 V N 0.887 120.905 119.914 0.173 0.000 3.185 131 V HA 0.220 4.340 4.120 -0.000 0.000 0.305 131 V C 0.038 176.254 176.094 0.203 0.000 1.090 131 V CA -0.049 62.355 62.300 0.172 0.000 1.107 131 V CB 0.530 32.406 31.823 0.087 0.000 1.061 131 V HN 0.579 nan 8.190 nan 0.000 0.480 132 H N 3.194 122.318 119.070 0.091 0.000 2.551 132 H HA 0.544 5.100 4.556 -0.000 0.000 0.321 132 H C -0.475 174.877 175.328 0.040 0.000 1.028 132 H CA -0.622 55.466 56.048 0.066 0.000 1.215 132 H CB 1.192 31.001 29.762 0.078 0.000 1.414 132 H HN 0.784 nan 8.280 nan 0.000 0.480 133 L N 2.771 124.089 121.223 0.158 0.000 2.606 133 L HA 0.266 4.606 4.340 -0.000 0.000 0.147 133 L C 1.025 177.999 176.870 0.173 0.000 1.620 133 L CA -0.202 54.725 54.840 0.146 0.000 3.110 133 L CB -0.432 41.645 42.059 0.031 0.000 3.027 133 L HN 0.607 nan 8.230 nan 0.000 0.899 134 S N 0.000 115.724 115.700 0.040 0.000 2.498 134 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 134 S CA 0.000 58.230 58.200 0.051 0.000 1.107 134 S CB 0.000 63.237 63.200 0.061 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517