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 1v99_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIAXA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTRED LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK 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 0.227 1 M C 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.678 32.600 0.129 0.000 1.302 2 I N -1.038 119.576 120.570 0.073 0.000 2.969 2 I HA 0.789 4.980 4.170 0.034 0.000 0.307 2 I C -1.586 174.579 176.117 0.080 0.000 1.149 2 I CA -1.145 60.182 61.300 0.044 0.000 1.008 2 I CB 2.424 40.428 38.000 0.007 0.000 1.232 2 I HN 0.621 nan 8.210 nan 0.000 0.435 3 I N 3.939 124.543 120.570 0.057 0.000 2.433 3 I HA 0.503 4.693 4.170 0.034 0.000 0.292 3 I C -0.416 175.763 176.117 0.103 0.000 1.001 3 I CA -0.844 60.513 61.300 0.094 0.000 1.119 3 I CB 1.921 39.964 38.000 0.072 0.000 1.289 3 I HN 0.370 nan 8.210 nan 0.000 0.438 4 V N 7.333 127.350 119.914 0.173 0.000 2.487 4 V HA 0.334 4.475 4.120 0.034 0.000 0.298 4 V C -0.880 175.373 176.094 0.266 0.000 1.028 4 V CA -0.790 61.644 62.300 0.222 0.000 0.860 4 V CB 2.029 34.038 31.823 0.310 0.000 0.991 4 V HN 0.579 nan 8.190 nan 0.000 0.427 5 Y N 3.709 124.072 120.300 0.106 0.000 2.331 5 Y HA 0.687 5.256 4.550 0.031 0.000 0.338 5 Y C 0.143 176.094 175.900 0.085 0.000 0.992 5 Y CA 0.068 58.224 58.100 0.092 0.000 1.121 5 Y CB 1.845 40.340 38.460 0.059 0.000 1.184 5 Y HN 0.682 nan 8.280 nan 0.000 0.469 6 T N 3.401 117.684 114.554 -0.451 0.000 2.864 6 T HA 0.611 4.982 4.350 0.034 0.000 0.299 6 T C -1.085 173.260 174.700 -0.591 0.000 1.166 6 T CA -0.355 61.481 62.100 -0.440 0.000 1.007 6 T CB 1.438 70.166 68.868 -0.233 0.000 1.219 6 T HN 0.760 nan 8.240 nan 0.000 0.506 7 T N 0.466 114.737 114.554 -0.472 0.000 2.907 7 T HA 0.820 5.191 4.350 0.034 0.000 0.292 7 T C -1.323 173.111 174.700 -0.443 0.000 1.043 7 T CA -0.614 61.304 62.100 -0.303 0.000 1.003 7 T CB 1.122 69.957 68.868 -0.056 0.000 1.084 7 T HN 0.374 nan 8.240 nan 0.000 0.483 8 F N 1.619 121.431 119.950 -0.229 0.000 2.577 8 F HA 0.539 5.085 4.527 0.032 0.000 0.318 8 F C -1.558 173.986 175.800 -0.426 0.000 1.065 8 F CA -2.497 55.235 58.000 -0.446 0.000 0.929 8 F CB 2.307 41.023 39.000 -0.472 0.000 1.237 8 F HN 0.347 nan 8.300 nan 0.000 0.468 9 P HA -0.037 nan 4.420 nan 0.000 0.223 9 P C -0.719 176.510 177.300 -0.120 0.000 1.151 9 P CA 1.332 64.348 63.100 -0.139 0.000 0.787 9 P CB 0.219 31.844 31.700 -0.125 0.000 0.788 10 D N -3.921 116.385 120.400 -0.155 0.000 2.665 10 D HA 0.092 4.753 4.640 0.034 0.000 0.287 10 D C 0.157 176.333 176.300 -0.206 0.000 1.266 10 D CA -0.847 53.068 54.000 -0.141 0.000 0.830 10 D CB -0.430 40.349 40.800 -0.035 0.000 1.356 10 D HN -0.216 nan 8.370 nan 0.000 0.437 11 W N 0.013 121.249 121.300 -0.107 0.000 2.402 11 W HA 0.053 4.726 4.660 0.022 0.000 0.286 11 W C 2.227 178.643 176.519 -0.172 0.000 1.221 11 W CA 1.199 58.464 57.345 -0.134 0.000 1.257 11 W CB 0.047 29.451 29.460 -0.094 0.000 1.120 11 W HN 0.677 nan 8.180 nan 0.000 0.551 12 E N 0.626 120.869 120.200 0.072 0.000 2.038 12 E HA -0.265 4.106 4.350 0.034 0.000 0.195 12 E C 2.298 178.824 176.600 -0.123 0.000 1.000 12 E CA 2.434 58.824 56.400 -0.016 0.000 0.803 12 E CB -0.335 29.356 29.700 -0.015 0.000 0.750 12 E HN 0.190 nan 8.360 nan 0.000 0.448 13 S N 0.513 116.106 115.700 -0.178 0.000 2.368 13 S HA -0.074 4.417 4.470 0.034 0.000 0.224 13 S C 2.240 176.472 174.600 -0.614 0.000 1.029 13 S CA 0.974 59.009 58.200 -0.274 0.000 0.988 13 S CB -0.400 62.685 63.200 -0.193 0.000 0.838 13 S HN 0.421 nan 8.310 nan 0.000 0.462 14 A N 2.137 124.460 122.820 -0.828 0.000 1.858 14 A HA -0.121 4.219 4.320 0.034 0.000 0.216 14 A C 2.203 179.323 177.584 -0.774 0.000 1.190 14 A CA 1.633 52.799 52.037 -1.451 0.000 0.617 14 A CB -0.843 17.597 19.000 -0.933 0.000 0.827 14 A HN 0.667 nan 8.150 nan 0.000 0.443 15 E N -0.595 119.395 120.200 -0.349 0.000 2.110 15 E HA -0.203 4.168 4.350 0.034 0.000 0.193 15 E C 2.122 178.616 176.600 -0.176 0.000 0.988 15 E CA 1.320 57.621 56.400 -0.164 0.000 0.804 15 E CB -0.134 29.551 29.700 -0.025 0.000 0.745 15 E HN 0.668 nan 8.360 nan 0.000 0.458 16 K N 0.966 121.247 120.400 -0.199 0.000 2.026 16 K HA -0.143 4.198 4.320 0.034 0.000 0.208 16 K C 2.129 178.636 176.600 -0.154 0.000 1.048 16 K CA 1.198 57.397 56.287 -0.147 0.000 0.929 16 K CB 0.009 32.430 32.500 -0.131 0.000 0.713 16 K HN -0.051 nan 8.250 nan 0.000 0.439 17 V N 0.884 120.655 119.914 -0.239 0.000 2.295 17 V HA -0.231 3.910 4.120 0.034 0.000 0.246 17 V C 2.372 178.401 176.094 -0.109 0.000 1.049 17 V CA 1.607 63.813 62.300 -0.157 0.000 1.024 17 V CB -0.225 31.515 31.823 -0.139 0.000 0.648 17 V HN 0.181 nan 8.190 nan 0.000 0.447 18 V N -0.269 119.540 119.914 -0.175 0.000 2.407 18 V HA -0.288 3.852 4.120 0.034 0.000 0.248 18 V C 2.429 178.500 176.094 -0.038 0.000 1.055 18 V CA 2.049 64.304 62.300 -0.075 0.000 1.049 18 V CB -0.719 31.050 31.823 -0.089 0.000 0.662 18 V HN 0.552 nan 8.190 nan 0.000 0.455 19 K N -0.477 119.890 120.400 -0.054 0.000 2.097 19 K HA -0.134 4.207 4.320 0.034 0.000 0.205 19 K C 2.237 178.823 176.600 -0.023 0.000 1.050 19 K CA 1.783 58.053 56.287 -0.029 0.000 0.938 19 K CB -0.419 32.060 32.500 -0.035 0.000 0.718 19 K HN 0.440 nan 8.250 nan 0.000 0.442 20 T N 2.015 116.550 114.554 -0.032 0.000 2.746 20 T HA -0.083 4.288 4.350 0.034 0.000 0.267 20 T C 1.825 176.518 174.700 -0.012 0.000 1.039 20 T CA 1.001 63.088 62.100 -0.022 0.000 1.142 20 T CB -0.156 68.697 68.868 -0.025 0.000 0.866 20 T HN 0.108 nan 8.240 nan 0.000 0.444 21 L N 0.286 121.506 121.223 -0.005 0.000 2.083 21 L HA -0.046 4.315 4.340 0.034 0.000 0.209 21 L C 2.437 179.309 176.870 0.002 0.000 1.083 21 L CA 1.075 55.919 54.840 0.007 0.000 0.752 21 L CB -0.565 41.511 42.059 0.029 0.000 0.899 21 L HN 0.258 nan 8.230 nan 0.000 0.433 22 L N -0.480 120.744 121.223 0.003 0.000 2.072 22 L HA -0.178 4.182 4.340 0.034 0.000 0.205 22 L C 2.630 179.493 176.870 -0.011 0.000 1.079 22 L CA 1.248 56.088 54.840 0.000 0.000 0.752 22 L CB -0.350 41.718 42.059 0.013 0.000 0.906 22 L HN 0.175 nan 8.230 nan 0.000 0.436 23 K N 0.137 120.531 120.400 -0.011 0.000 2.097 23 K HA -0.174 4.166 4.320 0.034 0.000 0.206 23 K C 1.663 178.252 176.600 -0.018 0.000 1.049 23 K CA 1.352 57.631 56.287 -0.014 0.000 0.933 23 K CB -0.078 32.414 32.500 -0.013 0.000 0.717 23 K HN 0.401 nan 8.250 nan 0.000 0.442 24 E N 0.493 120.683 120.200 -0.017 0.000 2.502 24 E HA 0.026 4.397 4.350 0.034 0.000 0.194 24 E C -0.335 176.250 176.600 -0.025 0.000 1.062 24 E CA -0.107 56.281 56.400 -0.019 0.000 0.867 24 E CB 0.119 29.809 29.700 -0.016 0.000 0.888 24 E HN 0.156 nan 8.360 nan 0.000 0.510 25 R N 0.077 120.559 120.500 -0.030 0.000 3.525 25 R HA -0.203 4.158 4.340 0.034 0.000 0.276 25 R C 0.685 176.961 176.300 -0.040 0.000 1.116 25 R CA 0.140 56.212 56.100 -0.046 0.000 0.745 25 R CB -2.098 28.166 30.300 -0.059 0.000 1.185 25 R HN 0.279 nan 8.270 nan 0.000 0.454 26 L N 0.228 121.438 121.223 -0.020 0.000 2.418 26 L HA 0.194 4.554 4.340 0.034 0.000 0.218 26 L C 1.288 178.163 176.870 0.007 0.000 1.125 26 L CA 0.728 55.564 54.840 -0.006 0.000 0.835 26 L CB 0.093 42.153 42.059 0.002 0.000 0.953 26 L HN 0.312 nan 8.230 nan 0.000 0.454 27 I N -5.027 115.542 120.570 -0.001 0.000 2.994 27 I HA 0.774 4.964 4.170 0.034 0.000 0.306 27 I C -0.455 175.638 176.117 -0.041 0.000 1.195 27 I CA -1.079 60.228 61.300 0.011 0.000 1.001 27 I CB 1.780 39.816 38.000 0.061 0.000 1.244 27 I HN -0.258 nan 8.210 nan 0.000 0.437 31 N N 0.439 119.230 118.700 0.152 0.000 2.442 31 N HA 0.574 5.335 4.740 0.034 0.000 0.274 31 N C -1.595 174.005 175.510 0.149 0.000 1.002 31 N CA -0.514 52.624 53.050 0.147 0.000 0.910 31 N CB 1.574 40.145 38.487 0.141 0.000 1.244 31 N HN 0.399 nan 8.380 nan 0.000 0.492 32 L N 2.845 124.160 121.223 0.153 0.000 2.322 32 L HA 0.577 4.937 4.340 0.034 0.000 0.281 32 L C -0.211 176.757 176.870 0.163 0.000 1.014 32 L CA -0.517 54.386 54.840 0.105 0.000 0.815 32 L CB 1.153 43.256 42.059 0.073 0.000 1.247 32 L HN 0.622 nan 8.230 nan 0.000 0.421 33 R N 0.788 121.324 120.500 0.060 0.000 2.604 33 R HA 0.602 4.963 4.340 0.034 0.000 0.270 33 R C -1.022 175.286 176.300 0.013 0.000 1.052 33 R CA -0.773 55.410 56.100 0.139 0.000 0.902 33 R CB 1.137 31.543 30.300 0.178 0.000 1.233 33 R HN 0.422 nan 8.270 nan 0.000 0.455 34 E N 1.524 121.767 120.200 0.071 0.000 2.392 34 E HA 0.204 4.575 4.350 0.034 0.000 0.259 34 E C -0.548 176.096 176.600 0.074 0.000 1.108 34 E CA 0.016 56.398 56.400 -0.029 0.000 0.916 34 E CB 0.493 30.268 29.700 0.124 0.000 0.989 34 E HN 0.793 nan 8.360 nan 0.000 0.432 35 H N -1.066 118.031 119.070 0.046 0.000 2.967 35 H HA 0.430 5.003 4.556 0.028 0.000 0.318 35 H C -1.327 174.031 175.328 0.049 0.000 1.375 35 H CA -1.079 55.014 56.048 0.074 0.000 1.132 35 H CB 0.683 30.507 29.762 0.103 0.000 1.848 35 H HN 0.282 nan 8.280 nan 0.000 0.524 36 R N 0.915 121.637 120.500 0.370 0.000 2.295 36 R HA 0.786 5.146 4.340 0.034 0.000 0.324 36 R C -0.932 175.486 176.300 0.198 0.000 0.968 36 R CA -0.739 55.470 56.100 0.182 0.000 0.837 36 R CB 1.896 32.264 30.300 0.112 0.000 1.133 36 R HN 0.769 nan 8.270 nan 0.000 0.450 37 A N 3.578 126.434 122.820 0.059 0.000 2.312 37 A HA 0.721 5.062 4.320 0.034 0.000 0.326 37 A C -1.053 176.418 177.584 -0.189 0.000 1.172 37 A CA -0.460 51.636 52.037 0.098 0.000 0.821 37 A CB 0.536 19.673 19.000 0.229 0.000 1.166 37 A HN 0.589 nan 8.150 nan 0.000 0.493 38 F N 1.899 121.964 119.950 0.191 0.000 2.507 38 F HA 0.594 5.136 4.527 0.024 0.000 0.328 38 F C -0.415 175.467 175.800 0.136 0.000 1.136 38 F CA -0.326 57.713 58.000 0.065 0.000 0.930 38 F CB 1.680 40.663 39.000 -0.028 0.000 1.166 38 F HN 0.641 nan 8.300 nan 0.000 0.436 39 Y N -0.768 119.551 120.300 0.033 0.000 2.609 39 Y HA 0.621 5.190 4.550 0.031 0.000 0.336 39 Y C -1.552 174.371 175.900 0.039 0.000 1.129 39 Y CA -2.748 55.381 58.100 0.047 0.000 1.040 39 Y CB 0.672 39.178 38.460 0.077 0.000 1.310 39 Y HN 0.510 nan 8.280 nan 0.000 0.460 40 W N 2.606 124.046 121.300 0.234 0.000 2.272 40 W HA 0.364 5.047 4.660 0.039 0.000 0.318 40 W C -0.732 175.992 176.519 0.341 0.000 1.255 40 W CA -0.125 57.319 57.345 0.165 0.000 1.200 40 W CB 0.909 30.444 29.460 0.125 0.000 1.170 40 W HN 0.600 nan 8.180 nan 0.000 0.549 41 W N 5.658 127.137 121.300 0.297 0.000 2.957 41 W HA 0.159 4.841 4.660 0.036 0.000 0.327 41 W C -0.603 176.013 176.519 0.161 0.000 1.039 41 W CA -0.786 56.678 57.345 0.200 0.000 1.257 41 W CB 0.934 30.474 29.460 0.133 0.000 1.238 41 W HN 0.596 nan 8.180 nan 0.000 0.406 42 E N 3.022 123.004 120.200 -0.362 0.000 2.230 42 E HA -0.214 4.157 4.350 0.034 0.000 0.206 42 E C 0.983 177.564 176.600 -0.031 0.000 1.309 42 E CA 1.164 57.395 56.400 -0.282 0.000 0.697 42 E CB -1.282 28.191 29.700 -0.377 0.000 1.146 42 E HN 0.972 nan 8.360 nan 0.000 0.363 43 G N 0.608 109.446 108.800 0.064 0.000 2.162 43 G HA2 -0.373 3.607 3.960 0.034 0.000 0.260 43 G HA3 -0.373 3.607 3.960 0.034 0.000 0.260 43 G C 0.067 175.186 174.900 0.366 0.000 0.976 43 G CA 0.925 46.117 45.100 0.153 0.000 0.655 43 G HN 0.534 nan 8.290 nan 0.000 0.533 44 K N -0.598 120.044 120.400 0.404 0.000 2.498 44 K HA 0.742 5.082 4.320 0.034 0.000 0.254 44 K C -0.579 176.002 176.600 -0.032 0.000 0.933 44 K CA -1.408 54.998 56.287 0.199 0.000 0.806 44 K CB 2.033 34.593 32.500 0.099 0.000 1.301 44 K HN 0.076 nan 8.250 nan 0.000 0.432 45 I N 3.079 123.416 120.570 -0.389 0.000 2.322 45 I HA 0.089 4.279 4.170 0.034 0.000 0.292 45 I C 0.177 176.066 176.117 -0.380 0.000 1.060 45 I CA -0.365 60.572 61.300 -0.605 0.000 1.309 45 I CB 0.714 38.289 38.000 -0.709 0.000 1.415 45 I HN 0.486 nan 8.210 nan 0.000 0.492 46 E N 6.244 126.124 120.200 -0.533 0.000 2.319 46 E HA 0.298 4.669 4.350 0.034 0.000 0.268 46 E C -0.570 175.708 176.600 -0.537 0.000 1.050 46 E CA -0.322 55.725 56.400 -0.588 0.000 0.878 46 E CB 1.736 30.862 29.700 -0.958 0.000 1.066 46 E HN 0.494 nan 8.360 nan 0.000 0.406 47 E N 1.733 121.726 120.200 -0.345 0.000 2.241 47 E HA 0.264 4.634 4.350 0.034 0.000 0.263 47 E C -1.420 175.048 176.600 -0.221 0.000 0.882 47 E CA -0.458 55.718 56.400 -0.373 0.000 0.769 47 E CB 0.977 30.502 29.700 -0.293 0.000 1.185 47 E HN 0.245 nan 8.360 nan 0.000 0.415 48 D N 3.371 123.671 120.400 -0.166 0.000 2.859 48 D HA 0.216 4.876 4.640 0.034 0.000 0.223 48 D C -0.953 175.314 176.300 -0.057 0.000 1.218 48 D CA -0.642 53.331 54.000 -0.044 0.000 0.850 48 D CB 1.869 42.724 40.800 0.091 0.000 1.656 48 D HN 0.288 nan 8.370 nan 0.000 0.484 49 K N 1.431 121.802 120.400 -0.048 0.000 2.218 49 K HA 0.391 4.732 4.320 0.034 0.000 0.276 49 K C 0.049 176.587 176.600 -0.103 0.000 1.022 49 K CA -0.161 56.090 56.287 -0.060 0.000 0.946 49 K CB 1.462 33.943 32.500 -0.032 0.000 1.000 49 K HN 0.371 nan 8.250 nan 0.000 0.468 50 E N 0.606 120.654 120.200 -0.254 0.000 2.456 50 E HA 0.354 4.724 4.350 0.034 0.000 0.276 50 E C -1.385 174.862 176.600 -0.589 0.000 0.981 50 E CA -0.995 55.181 56.400 -0.372 0.000 0.814 50 E CB 2.272 31.759 29.700 -0.355 0.000 1.382 50 E HN 0.099 nan 8.360 nan 0.000 0.459 51 V N 1.305 120.902 119.914 -0.529 0.000 2.350 51 V HA 0.452 4.593 4.120 0.034 0.000 0.285 51 V C 0.194 176.092 176.094 -0.327 0.000 1.014 51 V CA -0.607 61.318 62.300 -0.624 0.000 0.831 51 V CB 1.272 32.516 31.823 -0.965 0.000 1.000 51 V HN 0.733 nan 8.190 nan 0.000 0.433 52 G N 3.495 112.182 108.800 -0.188 0.000 2.415 52 G HA2 0.635 4.615 3.960 0.034 0.000 0.269 52 G HA3 0.635 4.615 3.960 0.034 0.000 0.269 52 G C -0.300 174.650 174.900 0.083 0.000 1.209 52 G CA -0.011 45.134 45.100 0.076 0.000 0.835 52 G HN 1.092 nan 8.290 nan 0.000 0.534 53 A N 2.025 124.878 122.820 0.055 0.000 2.343 53 A HA 0.687 5.028 4.320 0.034 0.000 0.308 53 A C -0.437 177.284 177.584 0.228 0.000 1.092 53 A CA -0.597 51.532 52.037 0.153 0.000 0.751 53 A CB 0.994 20.134 19.000 0.234 0.000 1.203 53 A HN 0.636 nan 8.150 nan 0.000 0.452 54 I N 3.701 124.430 120.570 0.264 0.000 2.307 54 I HA 0.289 4.480 4.170 0.034 0.000 0.289 54 I C -0.720 175.523 176.117 0.211 0.000 1.021 54 I CA -0.172 61.295 61.300 0.278 0.000 1.224 54 I CB 1.033 39.170 38.000 0.229 0.000 1.376 54 I HN 0.502 nan 8.210 nan 0.000 0.470 55 L N 7.078 128.426 121.223 0.208 0.000 2.325 55 L HA 0.555 4.916 4.340 0.034 0.000 0.278 55 L C -0.339 176.643 176.870 0.185 0.000 1.023 55 L CA -0.862 54.089 54.840 0.186 0.000 0.811 55 L CB 1.310 43.477 42.059 0.180 0.000 1.249 55 L HN 0.481 nan 8.230 nan 0.000 0.431 56 K N 1.702 122.215 120.400 0.188 0.000 2.376 56 K HA 0.732 5.072 4.320 0.034 0.000 0.257 56 K C -0.619 176.074 176.600 0.155 0.000 0.939 56 K CA -0.528 55.880 56.287 0.201 0.000 0.809 56 K CB 2.498 35.173 32.500 0.292 0.000 1.121 56 K HN 0.598 nan 8.250 nan 0.000 0.425 57 T N 0.523 115.158 114.554 0.136 0.000 2.653 57 T HA 0.288 4.658 4.350 0.034 0.000 0.306 57 T C -1.298 173.453 174.700 0.084 0.000 1.426 57 T CA -0.837 61.313 62.100 0.085 0.000 1.008 57 T CB 1.014 69.935 68.868 0.088 0.000 1.692 57 T HN 0.523 nan 8.240 nan 0.000 0.483 58 R N 1.388 121.923 120.500 0.057 0.000 2.490 58 R HA 0.296 4.657 4.340 0.034 0.000 0.278 58 R C 1.215 177.569 176.300 0.090 0.000 1.069 58 R CA -0.319 55.816 56.100 0.057 0.000 1.080 58 R CB 0.584 30.901 30.300 0.028 0.000 1.030 58 R HN 0.801 nan 8.270 nan 0.000 0.491 59 E N 1.898 122.144 120.200 0.078 0.000 2.085 59 E HA -0.230 4.141 4.350 0.034 0.000 0.194 59 E C 1.011 177.686 176.600 0.125 0.000 0.994 59 E CA 1.831 58.284 56.400 0.087 0.000 0.801 59 E CB 0.105 29.834 29.700 0.049 0.000 0.743 59 E HN 0.667 nan 8.360 nan 0.000 0.453 60 D N 0.259 120.714 120.400 0.092 0.000 2.350 60 D HA -0.176 4.485 4.640 0.034 0.000 0.216 60 D C 1.763 178.124 176.300 0.102 0.000 0.968 60 D CA 0.576 54.630 54.000 0.091 0.000 0.894 60 D CB -0.104 40.728 40.800 0.054 0.000 0.909 60 D HN 0.349 nan 8.370 nan 0.000 0.520 61 L N -0.246 121.044 121.223 0.112 0.000 2.592 61 L HA 0.120 4.481 4.340 0.034 0.000 0.227 61 L C 2.224 179.174 176.870 0.134 0.000 1.127 61 L CA -0.414 54.480 54.840 0.091 0.000 0.884 61 L CB -0.288 41.809 42.059 0.064 0.000 1.065 61 L HN 0.183 nan 8.230 nan 0.000 0.457 62 W N 2.027 123.336 121.300 0.016 0.000 2.301 62 W HA -0.317 4.363 4.660 0.033 0.000 0.325 62 W C 1.763 178.293 176.519 0.018 0.000 1.250 62 W CA 2.123 59.481 57.345 0.021 0.000 1.261 62 W CB 0.042 29.515 29.460 0.022 0.000 1.157 62 W HN 0.177 nan 8.180 nan 0.000 0.473 63 E N 0.292 120.317 120.200 -0.292 0.000 2.070 63 E HA -0.301 4.070 4.350 0.034 0.000 0.197 63 E C 2.038 178.443 176.600 -0.325 0.000 1.004 63 E CA 2.268 58.414 56.400 -0.424 0.000 0.805 63 E CB -0.810 28.807 29.700 -0.139 0.000 0.744 63 E HN 0.466 nan 8.360 nan 0.000 0.451 64 E N -0.070 120.028 120.200 -0.170 0.000 2.072 64 E HA -0.191 4.179 4.350 0.034 0.000 0.191 64 E C 1.989 178.505 176.600 -0.140 0.000 0.985 64 E CA 0.753 57.080 56.400 -0.122 0.000 0.801 64 E CB -0.047 29.617 29.700 -0.060 0.000 0.750 64 E HN 0.167 nan 8.360 nan 0.000 0.452 65 L N 1.725 122.863 121.223 -0.140 0.000 2.017 65 L HA -0.171 4.190 4.340 0.034 0.000 0.208 65 L C 2.309 179.061 176.870 -0.198 0.000 1.073 65 L CA 1.987 56.763 54.840 -0.106 0.000 0.745 65 L CB -0.556 41.498 42.059 -0.007 0.000 0.894 65 L HN -0.012 nan 8.230 nan 0.000 0.432 66 K N -0.731 119.396 120.400 -0.454 0.000 2.032 66 K HA -0.210 4.130 4.320 0.034 0.000 0.209 66 K C 1.954 178.381 176.600 -0.289 0.000 1.048 66 K CA 1.671 57.636 56.287 -0.536 0.000 0.927 66 K CB -0.094 31.767 32.500 -1.064 0.000 0.712 66 K HN 0.382 nan 8.250 nan 0.000 0.441 67 E N 0.515 120.561 120.200 -0.257 0.000 2.077 67 E HA -0.199 4.172 4.350 0.034 0.000 0.193 67 E C 2.119 178.664 176.600 -0.091 0.000 0.989 67 E CA 1.015 57.324 56.400 -0.150 0.000 0.800 67 E CB -0.175 29.448 29.700 -0.129 0.000 0.746 67 E HN 0.186 nan 8.360 nan 0.000 0.452 68 R N 0.968 121.419 120.500 -0.083 0.000 2.075 68 R HA 0.001 4.362 4.340 0.034 0.000 0.232 68 R C 2.344 178.638 176.300 -0.010 0.000 1.126 68 R CA 0.884 56.961 56.100 -0.039 0.000 0.963 68 R CB -0.592 29.689 30.300 -0.032 0.000 0.858 68 R HN 0.154 nan 8.270 nan 0.000 0.435 69 I N 0.416 120.980 120.570 -0.010 0.000 2.286 69 I HA -0.295 3.896 4.170 0.034 0.000 0.248 69 I C 2.124 178.277 176.117 0.061 0.000 1.115 69 I CA 1.424 62.754 61.300 0.050 0.000 1.392 69 I CB -0.260 37.771 38.000 0.052 0.000 1.065 69 I HN 0.185 nan 8.210 nan 0.000 0.418 70 K N 0.756 121.155 120.400 -0.002 0.000 2.063 70 K HA -0.208 4.132 4.320 0.034 0.000 0.208 70 K C 1.967 178.583 176.600 0.027 0.000 1.048 70 K CA 1.623 57.910 56.287 -0.000 0.000 0.928 70 K CB -0.096 32.381 32.500 -0.040 0.000 0.713 70 K HN 0.408 nan 8.250 nan 0.000 0.442 71 E N 0.344 120.552 120.200 0.014 0.000 2.152 71 E HA -0.123 4.247 4.350 0.034 0.000 0.192 71 E C 1.867 178.486 176.600 0.032 0.000 0.983 71 E CA 0.798 57.207 56.400 0.016 0.000 0.818 71 E CB 0.082 29.782 29.700 0.000 0.000 0.758 71 E HN 0.254 nan 8.360 nan 0.000 0.467 72 L N 0.043 121.293 121.223 0.045 0.000 2.354 72 L HA 0.060 4.420 4.340 0.034 0.000 0.212 72 L C 1.311 178.218 176.870 0.061 0.000 1.091 72 L CA -0.059 54.806 54.840 0.041 0.000 0.828 72 L CB -0.068 42.009 42.059 0.031 0.000 0.973 72 L HN 0.179 nan 8.230 nan 0.000 0.461 73 H N 2.824 121.907 119.070 0.022 0.000 2.964 73 H HA 0.016 4.592 4.556 0.033 0.000 0.328 73 H C -1.407 173.910 175.328 -0.019 0.000 1.030 73 H CA -1.122 54.925 56.048 -0.001 0.000 1.445 73 H CB 1.471 31.184 29.762 -0.082 0.000 1.449 73 H HN -0.020 nan 8.280 nan 0.000 0.581 74 P HA -0.126 nan 4.420 nan 0.000 0.221 74 P C -0.028 177.391 177.300 0.198 0.000 1.150 74 P CA 0.829 63.964 63.100 0.057 0.000 0.800 74 P CB 0.244 31.889 31.700 -0.092 0.000 0.787 75 Y N 1.257 121.732 120.300 0.292 0.000 2.346 75 Y HA 0.046 4.615 4.550 0.032 0.000 0.330 75 Y C 1.837 177.703 175.900 -0.057 0.000 1.178 75 Y CA -0.890 57.206 58.100 -0.006 0.000 1.331 75 Y CB -0.041 38.279 38.460 -0.235 0.000 1.253 75 Y HN -0.122 nan 8.280 nan 0.000 0.529 76 D N 1.324 121.783 120.400 0.098 0.000 2.149 76 D HA -0.036 4.625 4.640 0.034 0.000 0.201 76 D C -0.034 176.278 176.300 0.019 0.000 0.972 76 D CA 1.284 55.321 54.000 0.061 0.000 0.835 76 D CB 0.392 41.242 40.800 0.084 0.000 0.966 76 D HN 0.180 nan 8.370 nan 0.000 0.476 77 V N 3.932 123.826 119.914 -0.033 0.000 2.260 77 V HA 0.199 4.340 4.120 0.034 0.000 0.263 77 V C -2.058 173.929 176.094 -0.179 0.000 1.036 77 V CA -1.116 61.154 62.300 -0.049 0.000 0.874 77 V CB 1.210 33.077 31.823 0.074 0.000 1.116 77 V HN 0.013 nan 8.190 nan 0.000 0.454 78 P HA 0.483 nan 4.420 nan 0.000 0.276 78 P C -0.518 176.618 177.300 -0.273 0.000 1.261 78 P CA -0.327 62.516 63.100 -0.428 0.000 0.800 78 P CB 1.672 32.786 31.700 -0.978 0.000 1.066 79 A N 1.889 124.554 122.820 -0.258 0.000 2.260 79 A HA 0.560 4.900 4.320 0.034 0.000 0.308 79 A C 0.072 177.595 177.584 -0.101 0.000 1.254 79 A CA -0.679 51.281 52.037 -0.130 0.000 0.874 79 A CB -0.400 18.537 19.000 -0.104 0.000 1.153 79 A HN 0.464 nan 8.150 nan 0.000 0.527 80 I N 4.621 125.199 120.570 0.014 0.000 2.595 80 I HA 0.255 4.446 4.170 0.034 0.000 0.275 80 I C -0.878 175.406 176.117 0.279 0.000 1.092 80 I CA 0.056 61.433 61.300 0.128 0.000 1.145 80 I CB 0.710 38.775 38.000 0.108 0.000 1.276 80 I HN 0.499 nan 8.210 nan 0.000 0.497 81 I N 5.009 125.707 120.570 0.215 0.000 2.315 81 I HA 0.368 4.558 4.170 0.034 0.000 0.291 81 I C 0.403 176.560 176.117 0.067 0.000 1.006 81 I CA -0.421 60.973 61.300 0.156 0.000 1.265 81 I CB 1.201 39.305 38.000 0.173 0.000 1.387 81 I HN 0.508 nan 8.210 nan 0.000 0.475 82 R N 7.788 128.173 120.500 -0.192 0.000 2.294 82 R HA 0.653 5.014 4.340 0.034 0.000 0.319 82 R C -1.357 174.786 176.300 -0.261 0.000 0.984 82 R CA -0.462 55.387 56.100 -0.417 0.000 0.861 82 R CB 0.954 30.496 30.300 -1.263 0.000 1.104 82 R HN 0.634 nan 8.270 nan 0.000 0.451 83 I N 3.972 124.451 120.570 -0.152 0.000 2.410 83 I HA 0.195 4.385 4.170 0.034 0.000 0.286 83 I C -0.766 175.297 176.117 -0.091 0.000 1.009 83 I CA -1.041 60.197 61.300 -0.105 0.000 1.111 83 I CB 1.993 39.961 38.000 -0.054 0.000 1.262 83 I HN 0.543 nan 8.210 nan 0.000 0.443 84 D N 5.280 125.621 120.400 -0.099 0.000 2.389 84 D HA 0.172 4.832 4.640 0.034 0.000 0.247 84 D C -0.217 176.063 176.300 -0.033 0.000 1.128 84 D CA 0.075 54.035 54.000 -0.067 0.000 0.884 84 D CB 1.585 42.343 40.800 -0.070 0.000 1.194 84 D HN 0.041 nan 8.370 nan 0.000 0.441 85 V N 3.577 123.486 119.914 -0.008 0.000 2.432 85 V HA 0.025 4.166 4.120 0.034 0.000 0.271 85 V C 1.142 177.238 176.094 0.004 0.000 1.046 85 V CA -0.264 62.039 62.300 0.004 0.000 0.945 85 V CB 1.333 33.175 31.823 0.030 0.000 0.992 85 V HN 0.505 nan 8.190 nan 0.000 0.471 86 D N 2.595 122.993 120.400 -0.003 0.000 2.219 86 D HA -0.010 4.650 4.640 0.034 0.000 0.205 86 D C 0.349 176.653 176.300 0.007 0.000 0.970 86 D CA 1.274 55.273 54.000 -0.002 0.000 0.851 86 D CB 0.498 41.294 40.800 -0.007 0.000 0.943 86 D HN 0.661 nan 8.370 nan 0.000 0.488 87 D N -1.038 119.368 120.400 0.011 0.000 2.720 87 D HA 0.273 4.933 4.640 0.034 0.000 0.239 87 D C -1.838 174.475 176.300 0.021 0.000 1.218 87 D CA -0.535 53.476 54.000 0.019 0.000 0.748 87 D CB 1.981 42.788 40.800 0.012 0.000 1.387 87 D HN -0.181 nan 8.370 nan 0.000 0.438 88 V N 2.000 121.937 119.914 0.039 0.000 3.147 88 V HA 0.514 4.655 4.120 0.034 0.000 0.299 88 V C -1.372 174.762 176.094 0.068 0.000 1.302 88 V CA -0.868 61.459 62.300 0.044 0.000 1.015 88 V CB 2.155 34.035 31.823 0.095 0.000 1.086 88 V HN 0.726 nan 8.190 nan 0.000 0.437 89 N N 4.314 123.051 118.700 0.062 0.000 2.454 89 N HA 0.051 4.811 4.740 0.034 0.000 0.260 89 N C 0.646 176.238 175.510 0.137 0.000 1.218 89 N CA -0.001 53.097 53.050 0.081 0.000 0.904 89 N CB 1.039 39.565 38.487 0.065 0.000 1.065 89 N HN 0.741 nan 8.380 nan 0.000 0.462 90 E N 1.460 121.722 120.200 0.103 0.000 2.160 90 E HA -0.233 4.138 4.350 0.034 0.000 0.195 90 E C 1.004 177.678 176.600 0.124 0.000 0.991 90 E CA 1.492 57.954 56.400 0.104 0.000 0.810 90 E CB -0.137 29.605 29.700 0.070 0.000 0.742 90 E HN 0.801 nan 8.360 nan 0.000 0.466 91 D N 0.149 120.623 120.400 0.124 0.000 2.178 91 D HA -0.216 4.444 4.640 0.034 0.000 0.201 91 D C 1.997 178.408 176.300 0.185 0.000 0.980 91 D CA 0.871 54.946 54.000 0.126 0.000 0.842 91 D CB -0.741 40.117 40.800 0.096 0.000 0.948 91 D HN 0.306 nan 8.370 nan 0.000 0.472 92 Y N 0.897 121.259 120.300 0.104 0.000 2.243 92 Y HA -0.014 4.557 4.550 0.035 0.000 0.293 92 Y C 2.316 178.368 175.900 0.254 0.000 1.124 92 Y CA 0.658 58.858 58.100 0.166 0.000 1.159 92 Y CB -0.304 38.217 38.460 0.102 0.000 1.008 92 Y HN -0.050 nan 8.280 nan 0.000 0.527 93 L N 1.310 122.708 121.223 0.292 0.000 2.079 93 L HA -0.189 4.172 4.340 0.034 0.000 0.210 93 L C 2.372 179.277 176.870 0.059 0.000 1.081 93 L CA 1.901 56.845 54.840 0.174 0.000 0.752 93 L CB -0.926 41.229 42.059 0.160 0.000 0.896 93 L HN 0.149 nan 8.230 nan 0.000 0.433 94 K N -0.863 119.584 120.400 0.079 0.000 2.026 94 K HA -0.271 4.070 4.320 0.034 0.000 0.208 94 K C 2.159 178.772 176.600 0.021 0.000 1.048 94 K CA 2.007 58.322 56.287 0.047 0.000 0.929 94 K CB -0.911 31.630 32.500 0.069 0.000 0.713 94 K HN 0.577 nan 8.250 nan 0.000 0.439 95 W N 1.916 123.131 121.300 -0.141 0.000 2.358 95 W HA -0.203 4.478 4.660 0.034 0.000 0.303 95 W C 1.982 178.374 176.519 -0.211 0.000 1.208 95 W CA 1.700 58.939 57.345 -0.177 0.000 1.274 95 W CB -0.480 28.839 29.460 -0.234 0.000 1.138 95 W HN 0.146 nan 8.180 nan 0.000 0.515 96 L N 0.533 121.503 121.223 -0.422 0.000 2.027 96 L HA -0.167 4.193 4.340 0.034 0.000 0.206 96 L C 2.448 179.072 176.870 -0.410 0.000 1.074 96 L CA 2.019 56.481 54.840 -0.630 0.000 0.745 96 L CB -0.600 41.296 42.059 -0.272 0.000 0.898 96 L HN 0.060 nan 8.230 nan 0.000 0.433 97 I N -0.113 120.326 120.570 -0.218 0.000 2.226 97 I HA -0.320 3.871 4.170 0.034 0.000 0.245 97 I C 2.534 178.545 176.117 -0.177 0.000 1.100 97 I CA 1.758 62.972 61.300 -0.144 0.000 1.374 97 I CB -0.387 37.572 38.000 -0.068 0.000 1.057 97 I HN 0.441 nan 8.210 nan 0.000 0.413 98 E N 0.809 120.884 120.200 -0.209 0.000 2.150 98 E HA -0.216 4.155 4.350 0.034 0.000 0.193 98 E C 1.662 178.109 176.600 -0.254 0.000 0.985 98 E CA 0.971 57.257 56.400 -0.189 0.000 0.814 98 E CB 0.217 29.830 29.700 -0.146 0.000 0.752 98 E HN 0.365 nan 8.360 nan 0.000 0.466 99 E N 0.470 120.408 120.200 -0.436 0.000 2.478 99 E HA -0.003 4.368 4.350 0.034 0.000 0.194 99 E C 0.395 176.820 176.600 -0.292 0.000 1.045 99 E CA 0.477 56.621 56.400 -0.426 0.000 0.868 99 E CB 0.596 29.852 29.700 -0.741 0.000 0.885 99 E HN 0.270 nan 8.360 nan 0.000 0.505 100 T N -0.474 113.933 114.554 -0.245 0.000 2.902 100 T HA 0.387 4.757 4.350 0.034 0.000 0.283 100 T C 0.292 174.931 174.700 -0.102 0.000 1.009 100 T CA -1.099 60.909 62.100 -0.153 0.000 1.051 100 T CB 1.936 70.727 68.868 -0.128 0.000 0.999 100 T HN -0.023 nan 8.240 nan 0.000 0.474 101 K N 1.971 122.329 120.400 -0.070 0.000 2.518 101 K HA 0.245 4.586 4.320 0.034 0.000 0.276 101 K C -0.090 176.486 176.600 -0.041 0.000 0.974 101 K CA -0.356 55.901 56.287 -0.050 0.000 0.986 101 K CB 0.296 32.774 32.500 -0.037 0.000 0.901 101 K HN 0.957 nan 8.250 nan 0.000 0.497 102 K N 0.000 120.379 120.400 -0.035 0.000 2.780 102 K HA 0.000 4.341 4.320 0.034 0.000 0.191 102 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 102 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543