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 1v9b_1_C 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.673 32.600 0.122 0.000 1.302 2 I N -1.015 119.584 120.570 0.050 0.000 3.074 2 I HA 0.813 5.070 4.170 0.145 0.000 0.310 2 I C -1.590 174.556 176.117 0.049 0.000 1.153 2 I CA -1.164 60.142 61.300 0.010 0.000 0.993 2 I CB 2.464 40.433 38.000 -0.050 0.000 1.237 2 I HN 0.784 nan 8.210 nan 0.000 0.443 3 I N 2.963 123.547 120.570 0.023 0.000 2.603 3 I HA 0.582 4.839 4.170 0.145 0.000 0.300 3 I C -0.912 175.245 176.117 0.067 0.000 1.017 3 I CA -1.119 60.223 61.300 0.070 0.000 1.098 3 I CB 2.321 40.357 38.000 0.059 0.000 1.279 3 I HN 0.311 nan 8.210 nan 0.000 0.437 4 V N 5.645 125.647 119.914 0.147 0.000 2.588 4 V HA 0.332 4.539 4.120 0.145 0.000 0.304 4 V C -1.282 174.964 176.094 0.253 0.000 1.042 4 V CA -0.735 61.682 62.300 0.195 0.000 0.877 4 V CB 1.972 33.970 31.823 0.293 0.000 0.996 4 V HN 0.520 nan 8.190 nan 0.000 0.425 5 Y N 3.223 123.581 120.300 0.097 0.000 2.364 5 Y HA 0.736 5.371 4.550 0.141 0.000 0.340 5 Y C 0.036 175.985 175.900 0.083 0.000 0.975 5 Y CA 0.048 58.200 58.100 0.087 0.000 1.089 5 Y CB 2.069 40.560 38.460 0.052 0.000 1.192 5 Y HN 0.709 nan 8.280 nan 0.000 0.454 6 T N 3.033 117.299 114.554 -0.479 0.000 2.816 6 T HA 0.629 5.066 4.350 0.145 0.000 0.299 6 T C -1.186 173.159 174.700 -0.592 0.000 1.230 6 T CA -0.239 61.609 62.100 -0.420 0.000 1.007 6 T CB 1.420 70.157 68.868 -0.218 0.000 1.289 6 T HN 0.797 nan 8.240 nan 0.000 0.508 7 T N 0.208 114.504 114.554 -0.431 0.000 2.906 7 T HA 0.833 5.269 4.350 0.145 0.000 0.295 7 T C -1.414 173.050 174.700 -0.393 0.000 1.075 7 T CA -0.621 61.320 62.100 -0.266 0.000 1.005 7 T CB 1.259 70.132 68.868 0.009 0.000 1.136 7 T HN 0.394 nan 8.240 nan 0.000 0.498 8 F N 1.108 120.971 119.950 -0.146 0.000 2.603 8 F HA 0.559 5.167 4.527 0.134 0.000 0.317 8 F C -1.664 173.917 175.800 -0.365 0.000 1.066 8 F CA -2.479 55.289 58.000 -0.386 0.000 0.941 8 F CB 2.343 41.085 39.000 -0.429 0.000 1.291 8 F HN 0.348 nan 8.300 nan 0.000 0.472 9 P HA -0.002 nan 4.420 nan 0.000 0.229 9 P C -0.827 176.415 177.300 -0.097 0.000 1.160 9 P CA 1.189 64.232 63.100 -0.094 0.000 0.777 9 P CB 0.230 31.875 31.700 -0.093 0.000 0.814 10 D N -4.038 116.278 120.400 -0.141 0.000 2.713 10 D HA 0.110 4.836 4.640 0.145 0.000 0.306 10 D C 0.069 176.245 176.300 -0.206 0.000 1.299 10 D CA -0.798 53.121 54.000 -0.136 0.000 0.823 10 D CB -0.423 40.355 40.800 -0.037 0.000 1.353 10 D HN -0.234 nan 8.370 nan 0.000 0.447 11 W N -0.048 121.188 121.300 -0.106 0.000 2.418 11 W HA 0.102 4.752 4.660 -0.018 0.000 0.292 11 W C 2.238 178.650 176.519 -0.178 0.000 1.213 11 W CA 0.948 58.211 57.345 -0.138 0.000 1.283 11 W CB 0.042 29.445 29.460 -0.095 0.000 1.119 11 W HN 0.645 nan 8.180 nan 0.000 0.542 12 E N 0.683 120.932 120.200 0.080 0.000 2.033 12 E HA -0.298 4.139 4.350 0.145 0.000 0.199 12 E C 2.317 178.845 176.600 -0.119 0.000 1.011 12 E CA 2.588 58.981 56.400 -0.012 0.000 0.815 12 E CB -0.343 29.349 29.700 -0.013 0.000 0.755 12 E HN 0.197 nan 8.360 nan 0.000 0.451 13 S N 0.510 116.104 115.700 -0.176 0.000 2.368 13 S HA -0.122 4.435 4.470 0.145 0.000 0.225 13 S C 2.239 176.460 174.600 -0.632 0.000 1.030 13 S CA 1.158 59.188 58.200 -0.282 0.000 0.999 13 S CB -0.500 62.581 63.200 -0.198 0.000 0.844 13 S HN 0.427 nan 8.310 nan 0.000 0.459 14 A N 2.163 124.468 122.820 -0.858 0.000 1.865 14 A HA -0.157 4.250 4.320 0.145 0.000 0.217 14 A C 2.234 179.357 177.584 -0.769 0.000 1.191 14 A CA 1.736 52.891 52.037 -1.470 0.000 0.623 14 A CB -0.863 17.589 19.000 -0.913 0.000 0.826 14 A HN 0.695 nan 8.150 nan 0.000 0.444 15 E N -0.680 119.325 120.200 -0.325 0.000 2.106 15 E HA -0.179 4.257 4.350 0.145 0.000 0.192 15 E C 2.129 178.630 176.600 -0.165 0.000 0.984 15 E CA 1.119 57.431 56.400 -0.146 0.000 0.806 15 E CB -0.159 29.535 29.700 -0.010 0.000 0.750 15 E HN 0.659 nan 8.360 nan 0.000 0.458 16 K N 1.199 121.485 120.400 -0.190 0.000 2.032 16 K HA -0.152 4.255 4.320 0.145 0.000 0.209 16 K C 2.102 178.613 176.600 -0.148 0.000 1.048 16 K CA 1.259 57.461 56.287 -0.142 0.000 0.927 16 K CB 0.032 32.455 32.500 -0.129 0.000 0.712 16 K HN -0.033 nan 8.250 nan 0.000 0.441 17 V N 0.820 120.592 119.914 -0.238 0.000 2.307 17 V HA -0.200 4.007 4.120 0.145 0.000 0.245 17 V C 2.406 178.442 176.094 -0.096 0.000 1.045 17 V CA 1.399 63.606 62.300 -0.155 0.000 1.024 17 V CB -0.139 31.593 31.823 -0.151 0.000 0.651 17 V HN 0.148 nan 8.190 nan 0.000 0.449 18 V N -0.133 119.692 119.914 -0.148 0.000 2.343 18 V HA -0.276 3.931 4.120 0.145 0.000 0.247 18 V C 2.424 178.505 176.094 -0.022 0.000 1.051 18 V CA 2.018 64.289 62.300 -0.049 0.000 1.036 18 V CB -0.696 31.097 31.823 -0.050 0.000 0.654 18 V HN 0.543 nan 8.190 nan 0.000 0.451 19 K N -0.529 119.846 120.400 -0.041 0.000 2.148 19 K HA -0.120 4.287 4.320 0.145 0.000 0.204 19 K C 2.173 178.763 176.600 -0.016 0.000 1.050 19 K CA 1.682 57.957 56.287 -0.020 0.000 0.942 19 K CB -0.324 32.160 32.500 -0.026 0.000 0.724 19 K HN 0.456 nan 8.250 nan 0.000 0.446 20 T N 1.775 116.313 114.554 -0.025 0.000 2.812 20 T HA -0.030 4.407 4.350 0.145 0.000 0.264 20 T C 1.805 176.502 174.700 -0.005 0.000 1.042 20 T CA 0.833 62.923 62.100 -0.017 0.000 1.140 20 T CB -0.069 68.786 68.868 -0.021 0.000 0.870 20 T HN 0.100 nan 8.240 nan 0.000 0.445 21 L N 0.385 121.610 121.223 0.003 0.000 2.093 21 L HA -0.015 4.411 4.340 0.145 0.000 0.208 21 L C 2.440 179.317 176.870 0.011 0.000 1.085 21 L CA 1.033 55.882 54.840 0.016 0.000 0.755 21 L CB -0.594 41.488 42.059 0.039 0.000 0.904 21 L HN 0.249 nan 8.230 nan 0.000 0.435 22 L N -0.104 121.126 121.223 0.012 0.000 2.017 22 L HA -0.235 4.192 4.340 0.145 0.000 0.208 22 L C 2.746 179.614 176.870 -0.003 0.000 1.073 22 L CA 1.372 56.217 54.840 0.009 0.000 0.745 22 L CB -0.482 41.590 42.059 0.021 0.000 0.894 22 L HN 0.239 nan 8.230 nan 0.000 0.432 23 K N 0.560 120.958 120.400 -0.004 0.000 2.063 23 K HA -0.211 4.196 4.320 0.145 0.000 0.208 23 K C 1.581 178.174 176.600 -0.012 0.000 1.048 23 K CA 1.644 57.926 56.287 -0.008 0.000 0.928 23 K CB 0.038 32.533 32.500 -0.008 0.000 0.713 23 K HN 0.368 nan 8.250 nan 0.000 0.442 24 E N 0.197 120.391 120.200 -0.011 0.000 2.489 24 E HA 0.027 4.464 4.350 0.145 0.000 0.193 24 E C -0.458 176.131 176.600 -0.017 0.000 1.057 24 E CA -0.121 56.271 56.400 -0.013 0.000 0.866 24 E CB 0.175 29.869 29.700 -0.010 0.000 0.916 24 E HN 0.202 nan 8.360 nan 0.000 0.500 25 R N 0.052 120.539 120.500 -0.022 0.000 3.416 25 R HA -0.209 4.217 4.340 0.145 0.000 0.263 25 R C 0.601 176.883 176.300 -0.029 0.000 1.053 25 R CA 0.099 56.178 56.100 -0.036 0.000 0.705 25 R CB -1.984 28.286 30.300 -0.050 0.000 1.124 25 R HN 0.288 nan 8.270 nan 0.000 0.444 26 L N 0.150 121.367 121.223 -0.010 0.000 2.446 26 L HA 0.213 4.640 4.340 0.145 0.000 0.219 26 L C 1.236 178.118 176.870 0.021 0.000 1.116 26 L CA 0.648 55.492 54.840 0.007 0.000 0.844 26 L CB 0.134 42.202 42.059 0.015 0.000 0.970 26 L HN 0.323 nan 8.230 nan 0.000 0.457 27 I N -5.021 115.555 120.570 0.011 0.000 2.994 27 I HA 0.778 5.035 4.170 0.145 0.000 0.306 27 I C -0.531 175.569 176.117 -0.029 0.000 1.195 27 I CA -1.047 60.267 61.300 0.023 0.000 1.001 27 I CB 1.807 39.850 38.000 0.072 0.000 1.244 27 I HN -0.257 nan 8.210 nan 0.000 0.437 31 N N 0.589 119.388 118.700 0.166 0.000 2.399 31 N HA 0.593 5.420 4.740 0.145 0.000 0.280 31 N C -1.625 173.986 175.510 0.169 0.000 1.008 31 N CA -0.543 52.605 53.050 0.162 0.000 0.894 31 N CB 1.618 40.197 38.487 0.154 0.000 1.273 31 N HN 0.396 nan 8.380 nan 0.000 0.486 32 L N 3.253 124.588 121.223 0.186 0.000 2.341 32 L HA 0.567 4.994 4.340 0.145 0.000 0.278 32 L C -0.125 176.882 176.870 0.229 0.000 1.005 32 L CA -0.543 54.390 54.840 0.155 0.000 0.818 32 L CB 1.030 43.188 42.059 0.165 0.000 1.259 32 L HN 0.572 nan 8.230 nan 0.000 0.418 33 R N 2.287 122.848 120.500 0.101 0.000 2.643 33 R HA 0.495 4.922 4.340 0.145 0.000 0.269 33 R C -1.080 175.232 176.300 0.019 0.000 1.037 33 R CA -0.647 55.555 56.100 0.169 0.000 0.894 33 R CB 1.171 31.587 30.300 0.194 0.000 1.238 33 R HN 0.611 nan 8.270 nan 0.000 0.459 34 E N 2.791 123.027 120.200 0.061 0.000 2.371 34 E HA 0.249 4.686 4.350 0.145 0.000 0.257 34 E C -0.105 176.521 176.600 0.044 0.000 1.134 34 E CA -0.254 56.104 56.400 -0.070 0.000 0.919 34 E CB 0.710 30.436 29.700 0.043 0.000 1.025 34 E HN 0.728 nan 8.360 nan 0.000 0.438 35 H N -1.362 117.740 119.070 0.053 0.000 2.932 35 H HA 0.461 5.119 4.556 0.170 0.000 0.307 35 H C -0.999 174.365 175.328 0.060 0.000 1.391 35 H CA -1.222 54.876 56.048 0.083 0.000 1.130 35 H CB 1.086 30.918 29.762 0.116 0.000 1.836 35 H HN 0.345 nan 8.280 nan 0.000 0.522 36 R N 0.943 121.661 120.500 0.363 0.000 2.310 36 R HA 0.625 5.052 4.340 0.145 0.000 0.324 36 R C -0.757 175.667 176.300 0.208 0.000 0.955 36 R CA -0.656 55.551 56.100 0.178 0.000 0.830 36 R CB 1.991 32.367 30.300 0.127 0.000 1.154 36 R HN 0.640 nan 8.270 nan 0.000 0.458 37 A N 3.572 126.452 122.820 0.100 0.000 2.310 37 A HA 0.687 5.094 4.320 0.145 0.000 0.299 37 A C -0.928 176.583 177.584 -0.122 0.000 1.147 37 A CA -0.318 51.810 52.037 0.151 0.000 0.818 37 A CB 0.365 19.514 19.000 0.249 0.000 1.096 37 A HN 0.587 nan 8.150 nan 0.000 0.495 38 F N 1.697 121.760 119.950 0.188 0.000 2.518 38 F HA 0.628 5.248 4.527 0.154 0.000 0.323 38 F C -0.332 175.577 175.800 0.182 0.000 1.129 38 F CA -0.213 57.829 58.000 0.071 0.000 0.920 38 F CB 1.805 40.791 39.000 -0.023 0.000 1.160 38 F HN 0.686 nan 8.300 nan 0.000 0.440 39 Y N -0.816 119.513 120.300 0.048 0.000 2.741 39 Y HA 0.555 5.187 4.550 0.136 0.000 0.339 39 Y C -1.865 174.053 175.900 0.031 0.000 1.226 39 Y CA -2.720 55.410 58.100 0.050 0.000 1.072 39 Y CB 0.457 38.980 38.460 0.106 0.000 1.331 39 Y HN 0.451 nan 8.280 nan 0.000 0.453 40 W N 2.452 123.879 121.300 0.213 0.000 2.304 40 W HA 0.392 5.142 4.660 0.150 0.000 0.313 40 W C -0.663 176.002 176.519 0.242 0.000 1.323 40 W CA 0.113 57.539 57.345 0.134 0.000 1.223 40 W CB 0.853 30.383 29.460 0.117 0.000 1.237 40 W HN 0.578 nan 8.180 nan 0.000 0.535 41 W N 5.261 126.646 121.300 0.142 0.000 3.036 41 W HA 0.222 4.979 4.660 0.162 0.000 0.337 41 W C -0.509 176.064 176.519 0.090 0.000 1.055 41 W CA -0.965 56.434 57.345 0.089 0.000 1.248 41 W CB 1.213 30.631 29.460 -0.071 0.000 1.335 41 W HN 0.664 nan 8.180 nan 0.000 0.446 42 E N 3.166 123.230 120.200 -0.226 0.000 2.340 42 E HA -0.195 4.242 4.350 0.145 0.000 0.240 42 E C 0.995 177.622 176.600 0.044 0.000 1.154 42 E CA 1.099 57.416 56.400 -0.139 0.000 0.717 42 E CB -1.285 28.367 29.700 -0.080 0.000 1.250 42 E HN 1.013 nan 8.360 nan 0.000 0.386 43 G N 0.279 109.143 108.800 0.106 0.000 2.166 43 G HA2 -0.392 3.655 3.960 0.145 0.000 0.260 43 G HA3 -0.392 3.655 3.960 0.145 0.000 0.260 43 G C 0.126 175.251 174.900 0.375 0.000 0.986 43 G CA 1.248 46.453 45.100 0.175 0.000 0.683 43 G HN 0.414 nan 8.290 nan 0.000 0.527 44 K N -0.686 119.953 120.400 0.399 0.000 2.512 44 K HA 0.698 5.105 4.320 0.145 0.000 0.263 44 K C -0.163 176.425 176.600 -0.019 0.000 0.966 44 K CA -1.243 55.186 56.287 0.237 0.000 0.851 44 K CB 1.219 33.788 32.500 0.114 0.000 1.395 44 K HN 0.045 nan 8.250 nan 0.000 0.440 45 I N 2.973 123.313 120.570 -0.384 0.000 2.379 45 I HA 0.115 4.372 4.170 0.145 0.000 0.290 45 I C 0.124 176.066 176.117 -0.292 0.000 1.063 45 I CA 0.063 61.026 61.300 -0.562 0.000 1.351 45 I CB 0.965 38.594 38.000 -0.618 0.000 1.410 45 I HN 0.610 nan 8.210 nan 0.000 0.505 46 E N 6.737 126.723 120.200 -0.357 0.000 2.212 46 E HA 0.327 4.764 4.350 0.145 0.000 0.270 46 E C -0.962 175.358 176.600 -0.466 0.000 0.956 46 E CA -0.713 55.467 56.400 -0.366 0.000 0.825 46 E CB 1.689 31.141 29.700 -0.414 0.000 1.167 46 E HN 0.595 nan 8.360 nan 0.000 0.400 47 E N 2.818 122.765 120.200 -0.421 0.000 2.171 47 E HA 0.265 4.701 4.350 0.145 0.000 0.271 47 E C -1.691 174.654 176.600 -0.425 0.000 0.916 47 E CA -0.688 55.321 56.400 -0.652 0.000 0.774 47 E CB 1.403 30.736 29.700 -0.611 0.000 1.128 47 E HN 0.411 nan 8.360 nan 0.000 0.403 48 D N 3.067 123.251 120.400 -0.361 0.000 2.964 48 D HA 0.134 4.861 4.640 0.145 0.000 0.234 48 D C -1.345 174.892 176.300 -0.105 0.000 1.223 48 D CA -0.736 53.161 54.000 -0.172 0.000 0.889 48 D CB 1.187 41.940 40.800 -0.077 0.000 1.609 48 D HN 0.164 nan 8.370 nan 0.000 0.523 49 K N 2.882 123.229 120.400 -0.088 0.000 2.350 49 K HA 0.265 4.672 4.320 0.145 0.000 0.279 49 K C -0.644 175.895 176.600 -0.101 0.000 1.027 49 K CA 0.334 56.578 56.287 -0.073 0.000 0.969 49 K CB 0.621 33.091 32.500 -0.049 0.000 0.954 49 K HN 0.638 nan 8.250 nan 0.000 0.474 50 E N 1.433 121.499 120.200 -0.225 0.000 2.456 50 E HA 0.340 4.777 4.350 0.145 0.000 0.276 50 E C -1.281 174.979 176.600 -0.566 0.000 0.981 50 E CA -1.121 55.078 56.400 -0.335 0.000 0.814 50 E CB 2.099 31.629 29.700 -0.283 0.000 1.382 50 E HN 0.219 nan 8.360 nan 0.000 0.459 51 V N 1.484 121.094 119.914 -0.506 0.000 2.313 51 V HA 0.411 4.618 4.120 0.145 0.000 0.278 51 V C 0.244 176.139 176.094 -0.331 0.000 1.017 51 V CA -0.570 61.365 62.300 -0.609 0.000 0.823 51 V CB 1.084 32.353 31.823 -0.924 0.000 1.010 51 V HN 0.723 nan 8.190 nan 0.000 0.443 52 G N 3.575 112.241 108.800 -0.224 0.000 2.444 52 G HA2 0.626 4.673 3.960 0.145 0.000 0.268 52 G HA3 0.626 4.673 3.960 0.145 0.000 0.268 52 G C -0.279 174.655 174.900 0.057 0.000 1.203 52 G CA 0.041 45.180 45.100 0.066 0.000 0.835 52 G HN 1.085 nan 8.290 nan 0.000 0.543 53 A N 1.847 124.673 122.820 0.011 0.000 2.359 53 A HA 0.674 5.081 4.320 0.145 0.000 0.303 53 A C -0.502 177.189 177.584 0.179 0.000 1.066 53 A CA -0.577 51.536 52.037 0.127 0.000 0.730 53 A CB 1.026 20.169 19.000 0.239 0.000 1.211 53 A HN 0.632 nan 8.150 nan 0.000 0.439 54 I N 3.681 124.399 120.570 0.247 0.000 2.328 54 I HA 0.303 4.560 4.170 0.145 0.000 0.287 54 I C -0.661 175.583 176.117 0.210 0.000 1.012 54 I CA -0.195 61.268 61.300 0.272 0.000 1.195 54 I CB 1.089 39.235 38.000 0.244 0.000 1.350 54 I HN 0.505 nan 8.210 nan 0.000 0.464 55 L N 6.887 128.233 121.223 0.204 0.000 2.325 55 L HA 0.555 4.982 4.340 0.145 0.000 0.278 55 L C -0.392 176.588 176.870 0.183 0.000 1.023 55 L CA -0.902 54.050 54.840 0.186 0.000 0.811 55 L CB 1.297 43.465 42.059 0.182 0.000 1.249 55 L HN 0.486 nan 8.230 nan 0.000 0.431 56 K N 1.541 122.054 120.400 0.188 0.000 2.358 56 K HA 0.702 5.109 4.320 0.145 0.000 0.260 56 K C -0.577 176.113 176.600 0.151 0.000 0.956 56 K CA -0.466 55.940 56.287 0.198 0.000 0.834 56 K CB 2.397 35.074 32.500 0.296 0.000 1.102 56 K HN 0.586 nan 8.250 nan 0.000 0.431 57 T N 0.641 115.273 114.554 0.130 0.000 2.648 57 T HA 0.349 4.786 4.350 0.145 0.000 0.304 57 T C -1.260 173.489 174.700 0.081 0.000 1.312 57 T CA -0.843 61.308 62.100 0.085 0.000 1.023 57 T CB 1.012 69.939 68.868 0.098 0.000 1.612 57 T HN 0.510 nan 8.240 nan 0.000 0.487 58 R N 0.949 121.486 120.500 0.061 0.000 2.500 58 R HA 0.395 4.821 4.340 0.145 0.000 0.275 58 R C 0.779 177.132 176.300 0.088 0.000 1.051 58 R CA -0.419 55.716 56.100 0.059 0.000 1.088 58 R CB 0.639 30.959 30.300 0.033 0.000 1.063 58 R HN 0.662 nan 8.270 nan 0.000 0.511 59 E N 1.199 121.442 120.200 0.071 0.000 2.110 59 E HA -0.211 4.226 4.350 0.145 0.000 0.193 59 E C 1.272 177.950 176.600 0.130 0.000 0.988 59 E CA 1.718 58.167 56.400 0.082 0.000 0.804 59 E CB -0.017 29.707 29.700 0.041 0.000 0.745 59 E HN 0.641 nan 8.360 nan 0.000 0.458 60 D N 0.553 121.010 120.400 0.094 0.000 2.310 60 D HA -0.168 4.559 4.640 0.145 0.000 0.212 60 D C 1.484 177.846 176.300 0.102 0.000 0.965 60 D CA 0.709 54.763 54.000 0.090 0.000 0.879 60 D CB -0.093 40.739 40.800 0.053 0.000 0.921 60 D HN 0.276 nan 8.370 nan 0.000 0.510 61 L N -0.449 120.843 121.223 0.115 0.000 2.592 61 L HA 0.146 4.573 4.340 0.145 0.000 0.227 61 L C 2.189 179.152 176.870 0.156 0.000 1.127 61 L CA -0.453 54.447 54.840 0.100 0.000 0.884 61 L CB -0.268 41.834 42.059 0.072 0.000 1.065 61 L HN 0.160 nan 8.230 nan 0.000 0.457 62 W N 1.886 123.195 121.300 0.016 0.000 2.315 62 W HA -0.250 4.495 4.660 0.142 0.000 0.323 62 W C 1.938 178.469 176.519 0.019 0.000 1.233 62 W CA 1.546 58.904 57.345 0.021 0.000 1.267 62 W CB 0.124 29.597 29.460 0.022 0.000 1.160 62 W HN 0.169 nan 8.180 nan 0.000 0.474 63 E N 0.426 120.482 120.200 -0.238 0.000 2.058 63 E HA -0.298 4.139 4.350 0.145 0.000 0.194 63 E C 1.878 178.302 176.600 -0.294 0.000 0.997 63 E CA 2.006 58.169 56.400 -0.395 0.000 0.801 63 E CB -0.878 28.734 29.700 -0.147 0.000 0.746 63 E HN 0.576 nan 8.360 nan 0.000 0.450 64 E N 0.414 120.528 120.200 -0.145 0.000 2.077 64 E HA -0.182 4.254 4.350 0.145 0.000 0.193 64 E C 2.233 178.763 176.600 -0.117 0.000 0.989 64 E CA 0.724 57.062 56.400 -0.103 0.000 0.800 64 E CB -0.066 29.607 29.700 -0.045 0.000 0.746 64 E HN 0.087 nan 8.360 nan 0.000 0.452 65 L N 1.690 122.849 121.223 -0.106 0.000 2.017 65 L HA -0.173 4.253 4.340 0.145 0.000 0.208 65 L C 2.341 179.111 176.870 -0.166 0.000 1.073 65 L CA 2.074 56.871 54.840 -0.071 0.000 0.745 65 L CB -0.544 41.537 42.059 0.037 0.000 0.894 65 L HN 0.010 nan 8.230 nan 0.000 0.432 66 K N -0.819 119.332 120.400 -0.415 0.000 2.032 66 K HA -0.211 4.196 4.320 0.145 0.000 0.209 66 K C 1.984 178.420 176.600 -0.273 0.000 1.048 66 K CA 1.700 57.676 56.287 -0.519 0.000 0.927 66 K CB -0.116 31.757 32.500 -1.046 0.000 0.712 66 K HN 0.338 nan 8.250 nan 0.000 0.441 67 E N 0.518 120.574 120.200 -0.240 0.000 2.077 67 E HA -0.193 4.243 4.350 0.145 0.000 0.193 67 E C 2.110 178.661 176.600 -0.081 0.000 0.989 67 E CA 0.985 57.301 56.400 -0.140 0.000 0.800 67 E CB -0.174 29.453 29.700 -0.121 0.000 0.746 67 E HN 0.194 nan 8.360 nan 0.000 0.452 68 R N 1.002 121.458 120.500 -0.072 0.000 2.081 68 R HA -0.006 4.420 4.340 0.145 0.000 0.235 68 R C 2.315 178.614 176.300 -0.002 0.000 1.131 68 R CA 0.904 56.986 56.100 -0.030 0.000 0.960 68 R CB -0.606 29.680 30.300 -0.023 0.000 0.856 68 R HN 0.168 nan 8.270 nan 0.000 0.436 69 I N 0.384 120.954 120.570 -0.000 0.000 2.286 69 I HA -0.290 3.967 4.170 0.145 0.000 0.248 69 I C 1.991 178.156 176.117 0.081 0.000 1.115 69 I CA 1.429 62.765 61.300 0.060 0.000 1.392 69 I CB -0.233 37.809 38.000 0.070 0.000 1.065 69 I HN 0.194 nan 8.210 nan 0.000 0.418 70 K N 0.807 121.219 120.400 0.020 0.000 2.057 70 K HA -0.195 4.212 4.320 0.145 0.000 0.207 70 K C 1.922 178.548 176.600 0.042 0.000 1.049 70 K CA 1.520 57.819 56.287 0.021 0.000 0.931 70 K CB -0.159 32.327 32.500 -0.024 0.000 0.714 70 K HN 0.403 nan 8.250 nan 0.000 0.440 71 E N 0.554 120.768 120.200 0.023 0.000 2.150 71 E HA -0.141 4.296 4.350 0.145 0.000 0.193 71 E C 1.856 178.480 176.600 0.039 0.000 0.985 71 E CA 0.856 57.270 56.400 0.023 0.000 0.814 71 E CB 0.030 29.733 29.700 0.006 0.000 0.752 71 E HN 0.281 nan 8.360 nan 0.000 0.466 72 L N -0.131 121.125 121.223 0.054 0.000 2.408 72 L HA 0.087 4.514 4.340 0.145 0.000 0.215 72 L C 1.236 178.153 176.870 0.079 0.000 1.081 72 L CA -0.170 54.701 54.840 0.051 0.000 0.840 72 L CB 0.018 42.096 42.059 0.033 0.000 1.002 72 L HN 0.164 nan 8.230 nan 0.000 0.468 73 H N 2.932 122.030 119.070 0.047 0.000 2.964 73 H HA 0.013 4.654 4.556 0.142 0.000 0.328 73 H C -1.402 173.939 175.328 0.021 0.000 1.030 73 H CA -1.072 55.002 56.048 0.042 0.000 1.445 73 H CB 1.442 31.188 29.762 -0.026 0.000 1.449 73 H HN -0.012 nan 8.280 nan 0.000 0.581 74 P HA -0.117 nan 4.420 nan 0.000 0.221 74 P C -0.038 177.391 177.300 0.216 0.000 1.150 74 P CA 0.814 63.984 63.100 0.118 0.000 0.800 74 P CB 0.282 31.963 31.700 -0.032 0.000 0.787 75 Y N 1.209 121.685 120.300 0.294 0.000 2.336 75 Y HA 0.053 4.685 4.550 0.138 0.000 0.331 75 Y C 1.868 177.758 175.900 -0.015 0.000 1.211 75 Y CA -0.786 57.336 58.100 0.037 0.000 1.346 75 Y CB 0.020 38.378 38.460 -0.171 0.000 1.271 75 Y HN -0.139 nan 8.280 nan 0.000 0.538 76 D N 0.955 121.457 120.400 0.170 0.000 2.194 76 D HA -0.024 4.703 4.640 0.145 0.000 0.204 76 D C -0.080 176.232 176.300 0.021 0.000 0.964 76 D CA 1.248 55.300 54.000 0.086 0.000 0.846 76 D CB 0.383 41.237 40.800 0.091 0.000 0.962 76 D HN 0.177 nan 8.370 nan 0.000 0.490 77 V N 3.603 123.504 119.914 -0.022 0.000 2.384 77 V HA 0.186 4.393 4.120 0.145 0.000 0.257 77 V C -2.175 173.820 176.094 -0.164 0.000 0.969 77 V CA -1.115 61.140 62.300 -0.075 0.000 0.910 77 V CB 1.315 33.108 31.823 -0.051 0.000 1.150 77 V HN 0.005 nan 8.190 nan 0.000 0.481 78 P HA 0.471 nan 4.420 nan 0.000 0.274 78 P C -0.437 176.710 177.300 -0.256 0.000 1.237 78 P CA -0.175 62.681 63.100 -0.408 0.000 0.793 78 P CB 1.758 32.847 31.700 -1.019 0.000 0.977 79 A N 2.722 125.411 122.820 -0.219 0.000 2.276 79 A HA 0.533 4.940 4.320 0.145 0.000 0.300 79 A C 0.137 177.687 177.584 -0.056 0.000 1.235 79 A CA -0.681 51.298 52.037 -0.098 0.000 0.867 79 A CB -0.358 18.606 19.000 -0.061 0.000 1.137 79 A HN 0.490 nan 8.150 nan 0.000 0.527 80 I N 4.478 125.072 120.570 0.041 0.000 2.595 80 I HA 0.267 4.524 4.170 0.145 0.000 0.275 80 I C -0.841 175.455 176.117 0.298 0.000 1.092 80 I CA 0.075 61.467 61.300 0.153 0.000 1.145 80 I CB 0.701 38.774 38.000 0.123 0.000 1.276 80 I HN 0.492 nan 8.210 nan 0.000 0.497 81 I N 5.202 125.915 120.570 0.238 0.000 2.336 81 I HA 0.383 4.640 4.170 0.145 0.000 0.292 81 I C 0.357 176.509 176.117 0.059 0.000 0.991 81 I CA -0.465 60.937 61.300 0.170 0.000 1.227 81 I CB 1.305 39.405 38.000 0.167 0.000 1.366 81 I HN 0.521 nan 8.210 nan 0.000 0.466 82 R N 7.726 128.103 120.500 -0.206 0.000 2.294 82 R HA 0.672 5.098 4.340 0.145 0.000 0.319 82 R C -1.409 174.712 176.300 -0.298 0.000 0.984 82 R CA -0.435 55.361 56.100 -0.507 0.000 0.861 82 R CB 0.976 30.410 30.300 -1.443 0.000 1.104 82 R HN 0.644 nan 8.270 nan 0.000 0.451 83 I N 3.951 124.404 120.570 -0.195 0.000 2.439 83 I HA 0.181 4.438 4.170 0.145 0.000 0.285 83 I C -0.878 175.170 176.117 -0.115 0.000 1.021 83 I CA -1.026 60.196 61.300 -0.131 0.000 1.091 83 I CB 2.090 40.045 38.000 -0.075 0.000 1.242 83 I HN 0.600 nan 8.210 nan 0.000 0.439 84 D N 5.136 125.465 120.400 -0.119 0.000 2.424 84 D HA 0.152 4.879 4.640 0.145 0.000 0.244 84 D C -0.225 176.047 176.300 -0.047 0.000 1.134 84 D CA 0.157 54.106 54.000 -0.085 0.000 0.881 84 D CB 1.409 42.158 40.800 -0.085 0.000 1.191 84 D HN 0.043 nan 8.370 nan 0.000 0.445 85 V N 3.787 123.687 119.914 -0.024 0.000 2.432 85 V HA 0.013 4.220 4.120 0.145 0.000 0.271 85 V C 1.120 177.209 176.094 -0.008 0.000 1.046 85 V CA -0.131 62.163 62.300 -0.010 0.000 0.945 85 V CB 1.245 33.077 31.823 0.014 0.000 0.992 85 V HN 0.548 nan 8.190 nan 0.000 0.471 86 D N 2.534 122.926 120.400 -0.014 0.000 2.149 86 D HA -0.018 4.708 4.640 0.145 0.000 0.201 86 D C 0.377 176.676 176.300 -0.002 0.000 0.972 86 D CA 1.360 55.353 54.000 -0.011 0.000 0.835 86 D CB 0.527 41.318 40.800 -0.015 0.000 0.966 86 D HN 0.631 nan 8.370 nan 0.000 0.476 87 D N -1.126 119.273 120.400 -0.002 0.000 2.653 87 D HA 0.377 5.103 4.640 0.145 0.000 0.258 87 D C -1.725 174.577 176.300 0.003 0.000 1.252 87 D CA -0.622 53.381 54.000 0.006 0.000 0.777 87 D CB 2.424 43.225 40.800 0.003 0.000 1.339 87 D HN -0.156 nan 8.370 nan 0.000 0.422 88 V N 1.396 121.320 119.914 0.017 0.000 3.236 88 V HA 0.421 4.628 4.120 0.145 0.000 0.287 88 V C -1.539 174.579 176.094 0.039 0.000 1.491 88 V CA -0.894 61.411 62.300 0.008 0.000 1.037 88 V CB 2.092 33.929 31.823 0.024 0.000 1.160 88 V HN 0.749 nan 8.190 nan 0.000 0.453 89 N N 3.423 122.141 118.700 0.029 0.000 2.454 89 N HA 0.049 4.875 4.740 0.145 0.000 0.260 89 N C 0.461 176.047 175.510 0.128 0.000 1.218 89 N CA 0.413 53.501 53.050 0.063 0.000 0.904 89 N CB 0.967 39.484 38.487 0.050 0.000 1.065 89 N HN 0.834 nan 8.380 nan 0.000 0.462 90 E N 0.479 120.741 120.200 0.103 0.000 2.409 90 E HA -0.159 4.278 4.350 0.145 0.000 0.198 90 E C 0.511 177.189 176.600 0.131 0.000 1.024 90 E CA 0.846 57.314 56.400 0.113 0.000 0.861 90 E CB 0.046 29.791 29.700 0.075 0.000 0.788 90 E HN 0.727 nan 8.360 nan 0.000 0.521 91 D N 0.366 120.847 120.400 0.135 0.000 2.213 91 D HA -0.193 4.534 4.640 0.145 0.000 0.205 91 D C 1.821 178.237 176.300 0.194 0.000 0.961 91 D CA 0.603 54.682 54.000 0.131 0.000 0.853 91 D CB -0.528 40.328 40.800 0.093 0.000 0.967 91 D HN 0.261 nan 8.370 nan 0.000 0.496 92 Y N 1.081 121.445 120.300 0.108 0.000 2.220 92 Y HA -0.020 4.616 4.550 0.143 0.000 0.291 92 Y C 2.193 178.268 175.900 0.290 0.000 1.129 92 Y CA 0.756 58.960 58.100 0.174 0.000 1.161 92 Y CB -0.285 38.233 38.460 0.096 0.000 0.997 92 Y HN -0.054 nan 8.280 nan 0.000 0.522 93 L N 1.088 122.542 121.223 0.384 0.000 2.083 93 L HA -0.117 4.309 4.340 0.145 0.000 0.209 93 L C 2.276 179.218 176.870 0.121 0.000 1.083 93 L CA 2.021 57.014 54.840 0.255 0.000 0.752 93 L CB -0.961 41.218 42.059 0.200 0.000 0.899 93 L HN 0.184 nan 8.230 nan 0.000 0.433 94 K N -0.945 119.528 120.400 0.123 0.000 2.026 94 K HA -0.279 4.128 4.320 0.145 0.000 0.208 94 K C 2.017 178.648 176.600 0.052 0.000 1.048 94 K CA 2.070 58.401 56.287 0.075 0.000 0.929 94 K CB -1.034 31.518 32.500 0.087 0.000 0.713 94 K HN 0.475 nan 8.250 nan 0.000 0.439 95 W N 0.999 122.237 121.300 -0.103 0.000 2.335 95 W HA -0.209 4.537 4.660 0.142 0.000 0.311 95 W C 1.753 178.165 176.519 -0.179 0.000 1.213 95 W CA 2.059 59.312 57.345 -0.154 0.000 1.274 95 W CB -0.587 28.733 29.460 -0.233 0.000 1.148 95 W HN 0.207 nan 8.180 nan 0.000 0.498 96 L N 0.575 121.568 121.223 -0.384 0.000 2.012 96 L HA -0.218 4.209 4.340 0.145 0.000 0.210 96 L C 2.466 179.094 176.870 -0.403 0.000 1.073 96 L CA 2.182 56.655 54.840 -0.612 0.000 0.748 96 L CB -0.601 41.350 42.059 -0.180 0.000 0.891 96 L HN 0.100 nan 8.230 nan 0.000 0.431 97 I N -0.373 120.077 120.570 -0.201 0.000 2.226 97 I HA -0.250 4.007 4.170 0.145 0.000 0.245 97 I C 2.439 178.453 176.117 -0.171 0.000 1.100 97 I CA 1.024 62.243 61.300 -0.135 0.000 1.374 97 I CB -0.433 37.533 38.000 -0.057 0.000 1.057 97 I HN 0.318 nan 8.210 nan 0.000 0.413 98 E N 0.668 120.748 120.200 -0.200 0.000 2.150 98 E HA -0.176 4.261 4.350 0.145 0.000 0.193 98 E C 1.784 178.239 176.600 -0.241 0.000 0.985 98 E CA 0.915 57.208 56.400 -0.178 0.000 0.814 98 E CB -0.155 29.465 29.700 -0.133 0.000 0.752 98 E HN 0.481 nan 8.360 nan 0.000 0.466 99 E N 0.571 120.521 120.200 -0.415 0.000 2.489 99 E HA 0.001 4.437 4.350 0.145 0.000 0.193 99 E C 0.645 177.079 176.600 -0.276 0.000 1.057 99 E CA 0.238 56.394 56.400 -0.405 0.000 0.866 99 E CB 0.165 29.439 29.700 -0.710 0.000 0.916 99 E HN 0.240 nan 8.360 nan 0.000 0.500 100 T N -0.588 113.829 114.554 -0.228 0.000 2.925 100 T HA 0.392 4.829 4.350 0.145 0.000 0.285 100 T C 0.294 174.939 174.700 -0.091 0.000 1.021 100 T CA -1.115 60.899 62.100 -0.142 0.000 1.042 100 T CB 1.999 70.795 68.868 -0.120 0.000 1.037 100 T HN -0.016 nan 8.240 nan 0.000 0.481 101 K N 1.125 121.488 120.400 -0.062 0.000 2.494 101 K HA 0.074 4.481 4.320 0.145 0.000 0.273 101 K C 0.214 176.794 176.600 -0.034 0.000 0.970 101 K CA -0.641 55.621 56.287 -0.043 0.000 0.963 101 K CB 0.265 32.747 32.500 -0.029 0.000 0.913 101 K HN 0.595 nan 8.250 nan 0.000 0.502 102 K N 0.000 120.383 120.400 -0.028 0.000 2.780 102 K HA 0.000 4.407 4.320 0.145 0.000 0.191 102 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 102 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543