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 3l74_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.911 174.900 0.018 0.000 0.946 10 G CA 0.000 45.107 45.100 0.012 0.000 0.502 11 R N 0.658 121.169 120.500 0.018 0.000 2.700 11 R HA 0.362 4.702 4.340 0.000 0.000 0.377 11 R C 1.487 177.800 176.300 0.023 0.000 1.130 11 R CA -0.308 55.807 56.100 0.026 0.000 1.055 11 R CB 0.600 30.917 30.300 0.028 0.000 1.387 11 R HN 0.285 nan 8.270 nan 0.000 0.580 12 L N 0.555 121.788 121.223 0.016 0.000 1.988 12 L HA -0.123 4.217 4.340 0.000 0.000 0.207 12 L C 1.930 178.812 176.870 0.020 0.000 1.071 12 L CA 1.916 56.761 54.840 0.009 0.000 0.744 12 L CB -0.147 41.912 42.059 0.000 0.000 0.893 12 L HN 0.186 nan 8.230 nan 0.000 0.433 13 M N -0.584 119.033 119.600 0.029 0.000 2.082 13 M HA -0.257 4.223 4.480 0.000 0.000 0.258 13 M C 2.156 178.492 176.300 0.060 0.000 1.069 13 M CA 2.095 57.421 55.300 0.044 0.000 1.102 13 M CB -1.500 31.128 32.600 0.046 0.000 1.336 13 M HN 0.429 nan 8.290 nan 0.000 0.404 14 D N -0.289 120.148 120.400 0.061 0.000 2.123 14 D HA -0.154 4.486 4.640 0.000 0.000 0.196 14 D C 2.105 178.419 176.300 0.024 0.000 0.992 14 D CA 1.368 55.411 54.000 0.073 0.000 0.833 14 D CB 0.112 40.962 40.800 0.084 0.000 0.954 14 D HN 0.254 nan 8.370 nan 0.000 0.455 15 R N -0.323 120.194 120.500 0.027 0.000 2.073 15 R HA -0.050 4.290 4.340 0.000 0.000 0.234 15 R C 2.542 178.881 176.300 0.065 0.000 1.134 15 R CA 1.236 57.350 56.100 0.025 0.000 0.952 15 R CB -0.312 29.998 30.300 0.017 0.000 0.850 15 R HN 0.326 nan 8.270 nan 0.000 0.433 16 I N 0.390 121.007 120.570 0.078 0.000 2.142 16 I HA -0.310 3.860 4.170 0.000 0.000 0.240 16 I C 2.506 178.779 176.117 0.261 0.000 1.078 16 I CA 1.412 62.813 61.300 0.168 0.000 1.343 16 I CB -0.261 37.800 38.000 0.102 0.000 1.046 16 I HN 0.156 nan 8.210 nan 0.000 0.405 17 R N 0.643 121.224 120.500 0.136 0.000 2.103 17 R HA -0.248 4.092 4.340 0.000 0.000 0.242 17 R C 2.324 178.575 176.300 -0.082 0.000 1.142 17 R CA 1.653 57.826 56.100 0.121 0.000 0.960 17 R CB -0.419 29.965 30.300 0.140 0.000 0.858 17 R HN 0.333 nan 8.270 nan 0.000 0.439 18 K N 0.009 120.182 120.400 -0.378 0.000 2.097 18 K HA -0.198 4.122 4.320 0.000 0.000 0.205 18 K C 1.902 178.419 176.600 -0.138 0.000 1.050 18 K CA 1.337 57.215 56.287 -0.682 0.000 0.938 18 K CB -0.190 31.960 32.500 -0.584 0.000 0.718 18 K HN 0.222 nan 8.250 nan 0.000 0.442 19 W N 0.390 121.629 121.300 -0.101 0.000 2.378 19 W HA -0.239 4.421 4.660 -0.000 0.000 0.313 19 W C 1.795 178.329 176.519 0.026 0.000 1.197 19 W CA 1.551 58.885 57.345 -0.018 0.000 1.304 19 W CB -0.679 28.787 29.460 0.010 0.000 1.148 19 W HN 0.128 nan 8.180 nan 0.000 0.494 20 Y N 0.090 120.290 120.300 -0.167 0.000 2.097 20 Y HA -0.352 4.198 4.550 0.000 0.000 0.282 20 Y C 2.618 178.317 175.900 -0.335 0.000 1.152 20 Y CA 2.628 60.465 58.100 -0.437 0.000 1.136 20 Y CB -1.606 36.856 38.460 0.004 0.000 0.975 20 Y HN 0.196 nan 8.280 nan 0.000 0.498 21 Y N 1.244 121.442 120.300 -0.169 0.000 2.069 21 Y HA -0.400 4.151 4.550 0.000 0.000 0.278 21 Y C 2.414 178.032 175.900 -0.471 0.000 1.175 21 Y CA 2.463 60.437 58.100 -0.210 0.000 1.134 21 Y CB -0.778 37.703 38.460 0.035 0.000 0.965 21 Y HN 0.200 nan 8.280 nan 0.000 0.498 22 N N 0.161 118.759 118.700 -0.170 0.000 2.166 22 N HA -0.184 4.556 4.740 0.000 0.000 0.186 22 N C 1.928 177.134 175.510 -0.507 0.000 1.019 22 N CA 1.333 54.224 53.050 -0.265 0.000 0.856 22 N CB -0.548 37.874 38.487 -0.107 0.000 0.993 22 N HN 0.544 nan 8.380 nan 0.000 0.426 23 A N 1.251 123.626 122.820 -0.742 0.000 1.898 23 A HA 0.049 4.369 4.320 0.000 0.000 0.216 23 A C 2.430 179.588 177.584 -0.710 0.000 1.181 23 A CA 1.707 53.267 52.037 -0.796 0.000 0.620 23 A CB -0.744 17.503 19.000 -1.254 0.000 0.819 23 A HN 0.307 nan 8.150 nan 0.000 0.442 24 A N -1.549 120.743 122.820 -0.880 0.000 1.873 24 A HA 0.198 4.518 4.320 0.000 0.000 0.218 24 A C 2.394 179.657 177.584 -0.535 0.000 1.193 24 A CA 2.398 54.017 52.037 -0.697 0.000 0.629 24 A CB -1.278 17.328 19.000 -0.657 0.000 0.826 24 A HN 2.031 nan 8.150 nan 0.000 0.447 25 G N -2.174 106.184 108.800 -0.737 0.000 2.176 25 G HA2 -0.336 3.624 3.960 0.000 0.000 0.253 25 G HA3 -0.336 3.624 3.960 0.000 0.000 0.253 25 G C 0.698 175.316 174.900 -0.470 0.000 0.979 25 G CA 0.886 45.624 45.100 -0.604 0.000 0.641 25 G HN 1.245 nan 8.290 nan 0.000 0.530 26 F N 2.109 121.885 119.950 -0.290 0.000 2.333 26 F HA 0.012 4.539 4.527 0.000 0.000 0.300 26 F C 2.009 177.733 175.800 -0.127 0.000 1.083 26 F CA 1.033 58.945 58.000 -0.148 0.000 1.395 26 F CB -0.786 38.108 39.000 -0.176 0.000 1.056 26 F HN 0.273 nan 8.300 nan 0.000 0.529 27 N N 1.926 120.315 118.700 -0.518 0.000 2.381 27 N HA -0.194 4.546 4.740 0.000 0.000 0.182 27 N C 1.155 176.494 175.510 -0.284 0.000 1.025 27 N CA 1.159 54.066 53.050 -0.237 0.000 0.888 27 N CB -0.645 37.689 38.487 -0.255 0.000 0.965 27 N HN 0.439 nan 8.380 nan 0.000 0.438 28 K N -0.614 119.415 120.400 -0.618 0.000 2.362 28 K HA -0.060 4.260 4.320 0.000 0.000 0.200 28 K C 0.605 176.875 176.600 -0.550 0.000 1.046 28 K CA 0.856 56.495 56.287 -1.079 0.000 0.952 28 K CB -0.146 31.601 32.500 -1.255 0.000 0.753 28 K HN 0.279 nan 8.250 nan 0.000 0.466 29 Y N -0.467 119.705 120.300 -0.213 0.000 2.457 29 Y HA 0.154 4.704 4.550 0.000 0.000 0.263 29 Y C 1.413 177.295 175.900 -0.029 0.000 1.164 29 Y CA 0.250 58.294 58.100 -0.093 0.000 1.274 29 Y CB 0.946 39.357 38.460 -0.081 0.000 1.097 29 Y HN 0.190 nan 8.280 nan 0.000 0.523 30 G N 0.487 109.365 108.800 0.129 0.000 2.159 30 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 30 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 30 G C -0.046 174.949 174.900 0.159 0.000 0.977 30 G CA -0.082 45.105 45.100 0.145 0.000 0.652 30 G HN 0.232 nan 8.290 nan 0.000 0.531 31 L N 1.308 122.649 121.223 0.196 0.000 2.350 31 L HA 0.566 4.906 4.340 0.000 0.000 0.275 31 L C 1.212 178.269 176.870 0.312 0.000 1.099 31 L CA -0.887 54.069 54.840 0.194 0.000 0.808 31 L CB 0.829 42.971 42.059 0.137 0.000 1.149 31 L HN 0.052 nan 8.230 nan 0.000 0.442 32 M N 1.975 121.718 119.600 0.240 0.000 2.227 32 M HA 0.197 4.677 4.480 0.000 0.000 0.316 32 M C 1.258 177.605 176.300 0.079 0.000 1.144 32 M CA 0.022 55.500 55.300 0.298 0.000 1.121 32 M CB 0.838 33.631 32.600 0.321 0.000 1.440 32 M HN 0.617 nan 8.290 nan 0.000 0.473 33 R N 0.855 121.418 120.500 0.106 0.000 2.096 33 R HA -0.202 4.138 4.340 0.000 0.000 0.240 33 R C 0.879 176.983 176.300 -0.326 0.000 1.139 33 R CA 2.323 58.201 56.100 -0.370 0.000 0.952 33 R CB -0.049 30.296 30.300 0.075 0.000 0.854 33 R HN 0.633 nan 8.270 nan 0.000 0.436 34 D N 0.568 120.859 120.400 -0.181 0.000 2.221 34 D HA -0.133 4.507 4.640 0.000 0.000 0.204 34 D C 1.238 177.453 176.300 -0.141 0.000 0.982 34 D CA 1.089 54.922 54.000 -0.278 0.000 0.857 34 D CB -0.324 40.050 40.800 -0.710 0.000 0.934 34 D HN 0.300 nan 8.370 nan 0.000 0.475 35 D N -0.740 119.660 120.400 -0.001 0.000 2.264 35 D HA -0.084 4.556 4.640 0.000 0.000 0.208 35 D C 1.928 178.168 176.300 -0.101 0.000 0.966 35 D CA 1.108 55.127 54.000 0.032 0.000 0.864 35 D CB -0.289 40.536 40.800 0.043 0.000 0.933 35 D HN 0.347 nan 8.370 nan 0.000 0.499 36 T N -2.010 112.410 114.554 -0.224 0.000 3.107 36 T HA 0.143 4.493 4.350 0.000 0.000 0.249 36 T C 1.063 175.670 174.700 -0.155 0.000 1.096 36 T CA -0.285 61.670 62.100 -0.243 0.000 1.012 36 T CB -0.151 68.454 68.868 -0.438 0.000 0.977 36 T HN -0.024 nan 8.240 nan 0.000 0.527 37 L N 2.425 123.573 121.223 -0.126 0.000 2.453 37 L HA 0.236 4.576 4.340 0.000 0.000 0.272 37 L C 0.468 177.338 176.870 -0.001 0.000 1.182 37 L CA -0.939 53.864 54.840 -0.061 0.000 0.858 37 L CB 0.115 42.128 42.059 -0.077 0.000 1.120 37 L HN 0.298 nan 8.230 nan 0.000 0.474 38 Y N 3.214 123.473 120.300 -0.068 0.000 2.544 38 Y HA -0.035 4.515 4.550 0.000 0.000 0.330 38 Y C 0.476 176.353 175.900 -0.038 0.000 1.136 38 Y CA -0.512 57.557 58.100 -0.051 0.000 1.417 38 Y CB 0.259 38.694 38.460 -0.040 0.000 1.229 38 Y HN 0.506 nan 8.280 nan 0.000 0.532 39 E N 6.003 125.841 120.200 -0.603 0.000 1.842 39 E HA 0.014 4.364 4.350 0.000 0.000 0.278 39 E C -0.344 175.788 176.600 -0.780 0.000 1.171 39 E CA -0.320 55.759 56.400 -0.536 0.000 1.127 39 E CB -0.293 29.227 29.700 -0.300 0.000 1.100 39 E HN 0.661 nan 8.360 nan 0.000 0.456 40 D N 0.522 120.534 120.400 -0.647 0.000 2.403 40 D HA -0.015 4.625 4.640 0.000 0.000 0.278 40 D C 0.680 176.865 176.300 -0.192 0.000 1.230 40 D CA -0.401 53.363 54.000 -0.393 0.000 1.062 40 D CB 0.499 41.231 40.800 -0.113 0.000 1.119 40 D HN -0.106 nan 8.370 nan 0.000 0.557 41 D N -0.790 119.556 120.400 -0.091 0.000 2.084 41 D HA -0.132 4.508 4.640 0.000 0.000 0.194 41 D C 1.487 177.759 176.300 -0.046 0.000 0.990 41 D CA 1.129 55.095 54.000 -0.056 0.000 0.826 41 D CB -0.328 40.457 40.800 -0.024 0.000 0.971 41 D HN 0.374 nan 8.370 nan 0.000 0.453 42 D N 0.190 120.569 120.400 -0.034 0.000 2.104 42 D HA -0.116 4.524 4.640 0.000 0.000 0.194 42 D C 2.314 178.598 176.300 -0.027 0.000 0.994 42 D CA 0.590 54.579 54.000 -0.019 0.000 0.830 42 D CB -0.346 40.449 40.800 -0.008 0.000 0.959 42 D HN 0.087 nan 8.370 nan 0.000 0.452 43 V N 1.266 121.148 119.914 -0.054 0.000 2.343 43 V HA -0.222 3.898 4.120 0.000 0.000 0.247 43 V C 2.362 178.427 176.094 -0.048 0.000 1.051 43 V CA 1.460 63.725 62.300 -0.058 0.000 1.036 43 V CB -0.396 31.367 31.823 -0.099 0.000 0.654 43 V HN 0.181 nan 8.190 nan 0.000 0.451 44 K N -0.007 120.352 120.400 -0.068 0.000 2.063 44 K HA -0.270 4.050 4.320 0.000 0.000 0.208 44 K C 2.232 178.820 176.600 -0.019 0.000 1.048 44 K CA 1.890 58.150 56.287 -0.046 0.000 0.928 44 K CB -0.206 32.258 32.500 -0.060 0.000 0.713 44 K HN 0.433 nan 8.250 nan 0.000 0.442 45 E N 1.237 121.427 120.200 -0.018 0.000 2.051 45 E HA -0.155 4.195 4.350 0.000 0.000 0.192 45 E C 1.798 178.402 176.600 0.008 0.000 0.991 45 E CA 1.679 58.076 56.400 -0.006 0.000 0.799 45 E CB -0.268 29.431 29.700 -0.001 0.000 0.748 45 E HN 0.253 nan 8.360 nan 0.000 0.449 46 A N 0.717 123.549 122.820 0.019 0.000 1.908 46 A HA -0.170 4.150 4.320 0.000 0.000 0.218 46 A C 2.410 179.987 177.584 -0.012 0.000 1.181 46 A CA 1.679 53.741 52.037 0.043 0.000 0.627 46 A CB -0.931 18.106 19.000 0.061 0.000 0.818 46 A HN 0.366 nan 8.150 nan 0.000 0.445 47 L N -0.709 120.519 121.223 0.008 0.000 2.042 47 L HA -0.244 4.096 4.340 0.000 0.000 0.210 47 L C 2.466 179.347 176.870 0.018 0.000 1.076 47 L CA 1.876 56.749 54.840 0.054 0.000 0.749 47 L CB -0.440 41.688 42.059 0.114 0.000 0.893 47 L HN 0.374 nan 8.230 nan 0.000 0.432 48 K N -0.160 120.225 120.400 -0.024 0.000 2.360 48 K HA -0.123 4.198 4.320 0.000 0.000 0.201 48 K C 1.922 178.459 176.600 -0.104 0.000 1.046 48 K CA 0.907 57.142 56.287 -0.087 0.000 0.945 48 K CB -0.058 32.406 32.500 -0.059 0.000 0.750 48 K HN 0.372 nan 8.250 nan 0.000 0.464 49 R N 0.392 120.840 120.500 -0.085 0.000 2.300 49 R HA 0.165 4.505 4.340 0.000 0.000 0.199 49 R C 0.371 176.542 176.300 -0.216 0.000 0.920 49 R CA -0.107 55.955 56.100 -0.064 0.000 1.046 49 R CB 0.061 30.419 30.300 0.095 0.000 0.984 49 R HN 0.075 nan 8.270 nan 0.000 0.493 50 L N 2.848 123.874 121.223 -0.329 0.000 2.456 50 L HA 0.122 4.462 4.340 0.000 0.000 0.272 50 L C -1.970 174.814 176.870 -0.143 0.000 1.189 50 L CA -1.733 52.890 54.840 -0.362 0.000 0.846 50 L CB 0.203 42.181 42.059 -0.135 0.000 1.111 50 L HN -0.245 nan 8.230 nan 0.000 0.475 51 P HA -0.006 nan 4.420 nan 0.000 0.269 51 P C 0.366 177.666 177.300 0.000 0.000 1.209 51 P CA -0.171 62.924 63.100 -0.008 0.000 0.776 51 P CB 0.732 32.455 31.700 0.039 0.000 0.876 52 E N 2.722 122.916 120.200 -0.010 0.000 2.095 52 E HA -0.332 4.018 4.350 0.000 0.000 0.212 52 E C 1.413 178.050 176.600 0.062 0.000 1.044 52 E CA 2.507 58.914 56.400 0.012 0.000 0.857 52 E CB -0.494 29.203 29.700 -0.005 0.000 0.764 52 E HN 0.592 nan 8.360 nan 0.000 0.462 53 D N 0.389 120.806 120.400 0.030 0.000 2.104 53 D HA -0.230 4.410 4.640 0.000 0.000 0.194 53 D C 2.261 178.559 176.300 -0.002 0.000 0.994 53 D CA 1.451 55.460 54.000 0.015 0.000 0.830 53 D CB -0.821 39.981 40.800 0.003 0.000 0.959 53 D HN 0.391 nan 8.370 nan 0.000 0.452 54 L N -0.825 120.391 121.223 -0.013 0.000 2.079 54 L HA -0.202 4.138 4.340 0.000 0.000 0.210 54 L C 2.768 179.564 176.870 -0.123 0.000 1.081 54 L CA 1.360 56.144 54.840 -0.094 0.000 0.752 54 L CB -0.598 41.419 42.059 -0.070 0.000 0.896 54 L HN 0.046 nan 8.230 nan 0.000 0.433 55 Y N 1.188 121.403 120.300 -0.141 0.000 2.133 55 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 55 Y C 2.586 178.435 175.900 -0.084 0.000 1.134 55 Y CA 1.667 59.698 58.100 -0.115 0.000 1.133 55 Y CB -0.157 38.254 38.460 -0.083 0.000 0.987 55 Y HN 0.199 nan 8.280 nan 0.000 0.502 56 N N 0.537 119.286 118.700 0.082 0.000 2.223 56 N HA -0.171 4.569 4.740 0.000 0.000 0.185 56 N C 1.649 177.137 175.510 -0.036 0.000 1.016 56 N CA 1.664 54.725 53.050 0.018 0.000 0.863 56 N CB -0.284 38.237 38.487 0.056 0.000 0.983 56 N HN 0.566 nan 8.380 nan 0.000 0.429 57 E N 0.633 120.798 120.200 -0.059 0.000 2.072 57 E HA -0.093 4.257 4.350 0.000 0.000 0.191 57 E C 2.088 178.642 176.600 -0.077 0.000 0.985 57 E CA 0.559 56.934 56.400 -0.041 0.000 0.801 57 E CB 0.032 29.685 29.700 -0.078 0.000 0.750 57 E HN 0.253 nan 8.360 nan 0.000 0.452 58 R N 0.418 120.781 120.500 -0.228 0.000 2.081 58 R HA -0.190 4.150 4.340 0.000 0.000 0.235 58 R C 2.273 178.458 176.300 -0.192 0.000 1.131 58 R CA 1.656 57.598 56.100 -0.264 0.000 0.960 58 R CB -0.166 29.913 30.300 -0.368 0.000 0.856 58 R HN 0.147 nan 8.270 nan 0.000 0.436 59 M N -0.116 119.341 119.600 -0.239 0.000 2.117 59 M HA -0.143 4.337 4.480 0.000 0.000 0.262 59 M C 1.775 178.040 176.300 -0.058 0.000 1.065 59 M CA 1.592 56.779 55.300 -0.187 0.000 1.114 59 M CB -0.381 32.093 32.600 -0.211 0.000 1.361 59 M HN 0.256 nan 8.290 nan 0.000 0.408 60 F N 0.400 120.281 119.950 -0.114 0.000 2.146 60 F HA -0.112 4.415 4.527 0.000 0.000 0.298 60 F C 2.186 177.957 175.800 -0.047 0.000 1.096 60 F CA 1.692 59.653 58.000 -0.065 0.000 1.275 60 F CB -0.437 38.533 39.000 -0.050 0.000 1.008 60 F HN 0.043 nan 8.300 nan 0.000 0.480 61 R N 0.286 120.690 120.500 -0.159 0.000 2.091 61 R HA -0.179 4.161 4.340 0.000 0.000 0.238 61 R C 2.337 178.505 176.300 -0.218 0.000 1.136 61 R CA 2.087 58.066 56.100 -0.201 0.000 0.959 61 R CB -0.658 29.616 30.300 -0.044 0.000 0.856 61 R HN 0.380 nan 8.270 nan 0.000 0.437 62 I N 0.600 121.066 120.570 -0.173 0.000 2.202 62 I HA -0.270 3.900 4.170 0.000 0.000 0.242 62 I C 2.644 178.656 176.117 -0.174 0.000 1.091 62 I CA 1.172 62.380 61.300 -0.153 0.000 1.368 62 I CB -0.268 37.654 38.000 -0.130 0.000 1.058 62 I HN 0.160 nan 8.210 nan 0.000 0.410 63 K N 1.046 121.329 120.400 -0.194 0.000 2.057 63 K HA -0.221 4.099 4.320 0.000 0.000 0.207 63 K C 2.440 178.911 176.600 -0.215 0.000 1.049 63 K CA 1.274 57.461 56.287 -0.167 0.000 0.931 63 K CB -0.109 32.321 32.500 -0.117 0.000 0.714 63 K HN 0.083 nan 8.250 nan 0.000 0.440 64 R N 0.292 120.558 120.500 -0.390 0.000 2.105 64 R HA -0.139 4.201 4.340 0.000 0.000 0.239 64 R C 2.048 178.250 176.300 -0.162 0.000 1.135 64 R CA 1.526 57.398 56.100 -0.381 0.000 0.967 64 R CB -0.310 29.572 30.300 -0.697 0.000 0.861 64 R HN 0.325 nan 8.270 nan 0.000 0.442 65 A N 0.779 123.524 122.820 -0.125 0.000 1.929 65 A HA -0.074 4.246 4.320 0.000 0.000 0.216 65 A C 2.276 179.834 177.584 -0.044 0.000 1.176 65 A CA 0.834 52.867 52.037 -0.008 0.000 0.628 65 A CB -0.385 18.570 19.000 -0.075 0.000 0.816 65 A HN 0.297 nan 8.150 nan 0.000 0.444 66 L N -0.643 120.517 121.223 -0.104 0.000 2.141 66 L HA -0.177 4.163 4.340 0.000 0.000 0.209 66 L C 2.286 179.115 176.870 -0.069 0.000 1.094 66 L CA 1.692 56.471 54.840 -0.101 0.000 0.763 66 L CB -0.485 41.514 42.059 -0.100 0.000 0.908 66 L HN 0.493 nan 8.230 nan 0.000 0.437 67 D N 0.145 120.509 120.400 -0.060 0.000 2.117 67 D HA -0.166 4.474 4.640 0.000 0.000 0.198 67 D C 2.322 178.610 176.300 -0.020 0.000 0.982 67 D CA 0.986 54.960 54.000 -0.043 0.000 0.828 67 D CB 0.095 40.868 40.800 -0.045 0.000 0.967 67 D HN 0.159 nan 8.370 nan 0.000 0.464 68 L N -0.166 121.071 121.223 0.022 0.000 2.017 68 L HA -0.153 4.187 4.340 0.000 0.000 0.208 68 L C 2.603 179.525 176.870 0.087 0.000 1.073 68 L CA 1.194 56.076 54.840 0.070 0.000 0.745 68 L CB -0.637 41.513 42.059 0.151 0.000 0.894 68 L HN 0.100 nan 8.230 nan 0.000 0.432 69 S N 0.343 116.108 115.700 0.108 0.000 2.370 69 S HA -0.191 4.279 4.470 0.000 0.000 0.226 69 S C 1.925 176.398 174.600 -0.212 0.000 1.033 69 S CA 1.847 60.053 58.200 0.010 0.000 1.011 69 S CB -0.279 62.863 63.200 -0.098 0.000 0.852 69 S HN 0.407 nan 8.310 nan 0.000 0.457 70 L N 0.334 121.450 121.223 -0.178 0.000 2.109 70 L HA 0.212 4.552 4.340 0.000 0.000 0.207 70 L C 1.931 178.638 176.870 -0.270 0.000 1.086 70 L CA 1.715 56.413 54.840 -0.236 0.000 0.760 70 L CB -0.716 41.274 42.059 -0.115 0.000 0.910 70 L HN 0.022 nan 8.230 nan 0.000 0.437 71 K N -1.531 118.787 120.400 -0.136 0.000 2.365 71 K HA -0.047 4.273 4.320 0.000 0.000 0.199 71 K C -0.065 176.556 176.600 0.036 0.000 1.045 71 K CA 0.692 56.956 56.287 -0.038 0.000 0.962 71 K CB -0.215 32.285 32.500 0.001 0.000 0.759 71 K HN 0.412 nan 8.250 nan 0.000 0.469 72 H N 0.006 119.099 119.070 0.037 0.000 2.886 72 H HA -0.146 4.410 4.556 0.000 0.000 0.294 72 H C -0.501 174.831 175.328 0.007 0.000 1.246 72 H CA 0.660 56.726 56.048 0.031 0.000 1.142 72 H CB -1.102 28.671 29.762 0.019 0.000 1.358 72 H HN 0.187 nan 8.280 nan 0.000 0.406 73 R N 0.022 120.560 120.500 0.062 0.000 2.939 73 R HA 0.779 5.119 4.340 0.000 0.000 0.254 73 R C 1.068 177.303 176.300 -0.107 0.000 1.123 73 R CA -0.647 55.456 56.100 0.005 0.000 1.020 73 R CB 2.189 32.496 30.300 0.012 0.000 1.206 73 R HN 0.248 nan 8.270 nan 0.000 0.491 74 I N -2.565 117.922 120.570 -0.138 0.000 3.322 74 I HA 0.513 4.683 4.170 0.000 0.000 0.313 74 I C -0.472 175.606 176.117 -0.065 0.000 1.129 74 I CA -1.313 59.805 61.300 -0.303 0.000 0.963 74 I CB 1.293 39.032 38.000 -0.435 0.000 1.273 74 I HN 0.189 nan 8.210 nan 0.000 0.473 75 L N 1.144 122.371 121.223 0.005 0.000 2.439 75 L HA 0.447 4.787 4.340 0.000 0.000 0.261 75 L C -2.224 174.844 176.870 0.329 0.000 1.153 75 L CA -1.543 53.402 54.840 0.175 0.000 0.808 75 L CB 0.436 42.628 42.059 0.222 0.000 1.126 75 L HN 0.341 nan 8.230 nan 0.000 0.460 76 P HA 0.001 nan 4.420 nan 0.000 0.271 76 P C 0.130 177.266 177.300 -0.273 0.000 1.216 76 P CA -0.160 62.934 63.100 -0.010 0.000 0.771 76 P CB 0.542 32.222 31.700 -0.034 0.000 0.864 77 K N 3.001 122.980 120.400 -0.702 0.000 2.259 77 K HA -0.273 4.047 4.320 0.000 0.000 0.206 77 K C 0.706 176.728 176.600 -0.962 0.000 1.044 77 K CA 1.950 57.224 56.287 -1.689 0.000 0.931 77 K CB 0.017 31.773 32.500 -1.240 0.000 0.726 77 K HN 0.415 nan 8.250 nan 0.000 0.467 78 E N 0.108 120.040 120.200 -0.447 0.000 2.347 78 E HA -0.113 4.237 4.350 0.000 0.000 0.196 78 E C 1.313 177.858 176.600 -0.092 0.000 1.008 78 E CA 0.824 57.092 56.400 -0.219 0.000 0.852 78 E CB 0.128 29.748 29.700 -0.133 0.000 0.783 78 E HN 0.461 nan 8.360 nan 0.000 0.505 79 Q N -0.630 119.146 119.800 -0.040 0.000 2.282 79 Q HA 0.049 4.389 4.340 0.000 0.000 0.206 79 Q C -0.345 175.813 176.000 0.264 0.000 0.878 79 Q CA -0.360 55.508 55.803 0.109 0.000 0.944 79 Q CB 0.316 29.128 28.738 0.124 0.000 1.100 79 Q HN 0.225 nan 8.270 nan 0.000 0.509 80 W N 1.926 123.239 121.300 0.021 0.000 2.223 80 W HA 0.069 4.729 4.660 0.000 0.000 0.334 80 W C 0.453 177.017 176.519 0.075 0.000 1.334 80 W CA -1.218 56.146 57.345 0.032 0.000 1.246 80 W CB -0.015 29.450 29.460 0.007 0.000 1.184 80 W HN -0.232 nan 8.180 nan 0.000 0.563 81 V N 4.116 124.223 119.914 0.322 0.000 2.843 81 V HA 0.010 4.130 4.120 0.000 0.000 0.305 81 V C 0.519 176.800 176.094 0.313 0.000 1.065 81 V CA -0.508 61.962 62.300 0.284 0.000 1.116 81 V CB 0.092 32.107 31.823 0.321 0.000 0.968 81 V HN 0.308 nan 8.190 nan 0.000 0.487 82 K N 2.460 122.978 120.400 0.197 0.000 2.156 82 K HA 0.255 4.575 4.320 0.000 0.000 0.271 82 K C 0.534 177.098 176.600 -0.061 0.000 0.995 82 K CA -0.597 55.768 56.287 0.130 0.000 0.890 82 K CB 1.045 33.596 32.500 0.086 0.000 1.073 82 K HN 0.634 nan 8.250 nan 0.000 0.454 83 Y N 3.435 123.497 120.300 -0.397 0.000 2.096 83 Y HA -0.345 4.205 4.550 0.000 0.000 0.276 83 Y C 1.711 177.359 175.900 -0.420 0.000 1.209 83 Y CA 2.307 59.876 58.100 -0.885 0.000 1.137 83 Y CB 0.165 38.273 38.460 -0.587 0.000 0.956 83 Y HN 0.676 nan 8.280 nan 0.000 0.506 84 E N -0.033 119.948 120.200 -0.365 0.000 2.502 84 E HA -0.092 4.258 4.350 0.000 0.000 0.194 84 E C 0.787 177.264 176.600 -0.206 0.000 1.062 84 E CA 0.998 57.189 56.400 -0.349 0.000 0.867 84 E CB -0.295 29.338 29.700 -0.111 0.000 0.888 84 E HN 0.739 nan 8.360 nan 0.000 0.510 85 E N 1.106 121.221 120.200 -0.141 0.000 2.538 85 E HA 0.037 4.387 4.350 0.000 0.000 0.207 85 E C -0.084 176.513 176.600 -0.006 0.000 1.002 85 E CA -0.269 56.104 56.400 -0.044 0.000 0.952 85 E CB 0.420 30.128 29.700 0.014 0.000 1.031 85 E HN 0.137 nan 8.360 nan 0.000 0.476 86 D N 2.909 123.275 120.400 -0.057 0.000 2.383 86 D HA -0.005 4.635 4.640 0.000 0.000 0.252 86 D C -0.404 175.934 176.300 0.063 0.000 1.166 86 D CA 0.027 54.072 54.000 0.074 0.000 0.879 86 D CB 0.741 41.613 40.800 0.120 0.000 1.164 86 D HN 0.010 nan 8.370 nan 0.000 0.462 87 K N 3.755 124.238 120.400 0.139 0.000 2.264 87 K HA 0.406 4.726 4.320 0.000 0.000 0.277 87 K C -2.285 174.420 176.600 0.176 0.000 1.067 87 K CA -1.666 54.709 56.287 0.146 0.000 0.900 87 K CB 1.662 34.266 32.500 0.174 0.000 1.124 87 K HN 0.101 nan 8.250 nan 0.000 0.469 88 P HA -0.041 nan 4.420 nan 0.000 0.226 88 P C -0.190 177.101 177.300 -0.015 0.000 1.783 88 P CA -0.404 62.687 63.100 -0.015 0.000 0.980 88 P CB -0.484 31.213 31.700 -0.005 0.000 1.967 89 Y N -0.235 120.113 120.300 0.079 0.000 2.333 89 Y HA -0.061 4.489 4.550 0.000 0.000 0.290 89 Y C 1.525 177.527 175.900 0.170 0.000 1.144 89 Y CA 0.744 58.911 58.100 0.112 0.000 1.228 89 Y CB -0.928 37.577 38.460 0.075 0.000 0.985 89 Y HN 0.058 nan 8.280 nan 0.000 0.542 90 L N 0.340 121.283 121.223 -0.466 0.000 2.470 90 L HA 0.164 4.504 4.340 0.000 0.000 0.219 90 L C 2.274 179.155 176.870 0.019 0.000 1.071 90 L CA 0.962 55.712 54.840 -0.150 0.000 0.850 90 L CB -0.630 41.197 42.059 -0.387 0.000 1.040 90 L HN 0.294 nan 8.230 nan 0.000 0.475 91 E N 0.146 120.303 120.200 -0.073 0.000 2.108 91 E HA -0.263 4.087 4.350 0.000 0.000 0.203 91 E C -0.680 175.929 176.600 0.016 0.000 1.022 91 E CA 2.137 58.521 56.400 -0.025 0.000 0.823 91 E CB -0.696 28.981 29.700 -0.037 0.000 0.744 91 E HN 0.383 nan 8.360 nan 0.000 0.456 92 P HA -0.157 nan 4.420 nan 0.000 0.215 92 P C 0.658 177.902 177.300 -0.092 0.000 1.157 92 P CA 1.376 64.436 63.100 -0.066 0.000 0.868 92 P CB -0.157 31.460 31.700 -0.138 0.000 0.788 93 Y N -0.893 119.406 120.300 -0.002 0.000 2.114 93 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 93 Y C 2.324 178.219 175.900 -0.008 0.000 1.143 93 Y CA 0.841 58.943 58.100 0.004 0.000 1.135 93 Y CB -1.427 37.047 38.460 0.022 0.000 0.980 93 Y HN -0.147 nan 8.280 nan 0.000 0.499 94 L N 0.804 122.120 121.223 0.155 0.000 2.081 94 L HA -0.231 4.109 4.340 0.000 0.000 0.212 94 L C 1.939 178.830 176.870 0.035 0.000 1.080 94 L CA 1.857 56.737 54.840 0.067 0.000 0.754 94 L CB -0.675 41.399 42.059 0.025 0.000 0.893 94 L HN 0.094 nan 8.230 nan 0.000 0.433 95 K N -0.782 119.630 120.400 0.020 0.000 2.057 95 K HA -0.214 4.106 4.320 0.000 0.000 0.206 95 K C 2.041 178.641 176.600 0.000 0.000 1.050 95 K CA 1.374 57.663 56.287 0.003 0.000 0.935 95 K CB -0.107 32.388 32.500 -0.009 0.000 0.715 95 K HN 0.304 nan 8.250 nan 0.000 0.439 96 E N 1.076 121.273 120.200 -0.006 0.000 2.051 96 E HA -0.144 4.206 4.350 0.000 0.000 0.192 96 E C 1.787 178.391 176.600 0.007 0.000 0.991 96 E CA 1.147 57.541 56.400 -0.010 0.000 0.799 96 E CB -0.211 29.473 29.700 -0.028 0.000 0.748 96 E HN -0.020 nan 8.360 nan 0.000 0.449 97 V N 0.844 120.773 119.914 0.025 0.000 2.332 97 V HA -0.270 3.850 4.120 0.000 0.000 0.248 97 V C 2.418 178.520 176.094 0.013 0.000 1.055 97 V CA 1.999 64.313 62.300 0.024 0.000 1.038 97 V CB -0.449 31.395 31.823 0.036 0.000 0.651 97 V HN 0.346 nan 8.190 nan 0.000 0.450 98 I N -0.738 119.840 120.570 0.013 0.000 2.353 98 I HA -0.196 3.974 4.170 0.000 0.000 0.248 98 I C 2.690 178.814 176.117 0.011 0.000 1.119 98 I CA 1.315 62.622 61.300 0.011 0.000 1.417 98 I CB -0.384 37.623 38.000 0.011 0.000 1.078 98 I HN 0.198 nan 8.210 nan 0.000 0.421 99 R N 1.197 121.702 120.500 0.008 0.000 2.081 99 R HA -0.182 4.158 4.340 0.000 0.000 0.235 99 R C 2.141 178.445 176.300 0.006 0.000 1.131 99 R CA 1.594 57.698 56.100 0.007 0.000 0.960 99 R CB -0.015 30.285 30.300 0.001 0.000 0.856 99 R HN 0.376 nan 8.270 nan 0.000 0.436 100 E N -0.434 119.766 120.200 -0.000 0.000 2.047 100 E HA -0.202 4.148 4.350 0.000 0.000 0.191 100 E C 2.125 178.724 176.600 -0.003 0.000 0.987 100 E CA 0.869 57.264 56.400 -0.009 0.000 0.799 100 E CB -0.118 29.574 29.700 -0.014 0.000 0.752 100 E HN 0.244 nan 8.360 nan 0.000 0.449 101 R N 0.877 121.379 120.500 0.004 0.000 2.083 101 R HA -0.154 4.186 4.340 0.000 0.000 0.237 101 R C 2.391 178.704 176.300 0.022 0.000 1.137 101 R CA 1.156 57.262 56.100 0.010 0.000 0.951 101 R CB -0.235 30.072 30.300 0.011 0.000 0.851 101 R HN 0.177 nan 8.270 nan 0.000 0.434 102 L N 0.217 121.455 121.223 0.025 0.000 2.083 102 L HA -0.172 4.168 4.340 0.000 0.000 0.209 102 L C 2.606 179.510 176.870 0.056 0.000 1.083 102 L CA 1.538 56.400 54.840 0.037 0.000 0.752 102 L CB -0.595 41.483 42.059 0.032 0.000 0.899 102 L HN 0.396 nan 8.230 nan 0.000 0.433 103 E N 0.679 120.908 120.200 0.050 0.000 2.051 103 E HA -0.232 4.118 4.350 0.000 0.000 0.192 103 E C 2.362 179.024 176.600 0.104 0.000 0.991 103 E CA 1.117 57.563 56.400 0.076 0.000 0.799 103 E CB 0.097 29.817 29.700 0.032 0.000 0.748 103 E HN 0.387 nan 8.360 nan 0.000 0.449 104 R N 0.372 120.899 120.500 0.046 0.000 2.073 104 R HA -0.142 4.198 4.340 0.000 0.000 0.234 104 R C 2.463 178.836 176.300 0.121 0.000 1.134 104 R CA 1.712 57.841 56.100 0.048 0.000 0.952 104 R CB -0.315 29.987 30.300 0.003 0.000 0.850 104 R HN 0.302 nan 8.270 nan 0.000 0.433 105 E N 0.518 120.770 120.200 0.087 0.000 2.058 105 E HA -0.219 4.131 4.350 0.000 0.000 0.194 105 E C 2.084 178.747 176.600 0.104 0.000 0.997 105 E CA 1.410 57.860 56.400 0.083 0.000 0.801 105 E CB -0.143 29.590 29.700 0.055 0.000 0.746 105 E HN 0.375 nan 8.360 nan 0.000 0.450 106 A N 1.335 124.224 122.820 0.116 0.000 1.877 106 A HA -0.201 4.119 4.320 0.000 0.000 0.216 106 A C 1.948 179.619 177.584 0.145 0.000 1.186 106 A CA 1.179 53.281 52.037 0.108 0.000 0.620 106 A CB -0.991 18.073 19.000 0.107 0.000 0.822 106 A HN 0.557 nan 8.150 nan 0.000 0.443 107 W N 1.309 122.610 121.300 0.001 0.000 2.363 107 W HA -0.117 4.543 4.660 0.000 0.000 0.296 107 W C 0.975 177.495 176.519 0.001 0.000 1.212 107 W CA 1.731 59.077 57.345 0.001 0.000 1.260 107 W CB -0.357 29.104 29.460 0.001 0.000 1.131 107 W HN 0.381 nan 8.180 nan 0.000 0.530 108 N N 0.726 119.602 118.700 0.293 0.000 2.521 108 N HA -0.069 4.671 4.740 0.000 0.000 0.188 108 N C 0.380 175.936 175.510 0.077 0.000 1.146 108 N CA 0.814 53.974 53.050 0.183 0.000 0.893 108 N CB -0.273 38.298 38.487 0.141 0.000 0.975 108 N HN 0.192 nan 8.380 nan 0.000 0.451 109 K N 1.485 121.911 120.400 0.043 0.000 3.141 109 K HA 0.136 4.456 4.320 0.000 0.000 0.248 109 K C -0.339 176.238 176.600 -0.038 0.000 1.282 109 K CA -0.048 56.243 56.287 0.006 0.000 1.251 109 K CB 0.126 32.631 32.500 0.009 0.000 1.533 109 K HN 0.040 nan 8.250 nan 0.000 0.409 110 K N 0.000 120.368 120.400 -0.054 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 110 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543