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 3f8c_1_A DATA FIRST_RESID 3 DATA SEQUENCE EIPKEMLRAQ TNVILLNVLK QGDNYVYGII KQVKEASNGE MELNEATLYT DATA SEQUENCE IFKRLEKDGI ISSYWGDEXX XGRRKYYRLT EIGHENMRLA FESWSRVDKI DATA SEQUENCE IENLEA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.592 176.600 -0.013 0.000 1.382 3 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 4 I N 2.892 123.451 120.570 -0.017 0.000 2.396 4 I HA 0.229 3.737 4.170 -1.103 0.000 0.289 4 I C -1.961 174.145 176.117 -0.018 0.000 1.056 4 I CA -1.865 59.422 61.300 -0.021 0.000 1.365 4 I CB 0.247 38.230 38.000 -0.028 0.000 1.407 4 I HN -0.184 nan 8.210 nan 0.000 0.509 5 P HA -0.005 nan 4.420 nan 0.000 0.266 5 P C 0.554 177.845 177.300 -0.015 0.000 1.195 5 P CA -0.110 62.984 63.100 -0.011 0.000 0.768 5 P CB 0.649 32.345 31.700 -0.005 0.000 0.838 6 K N 2.819 123.212 120.400 -0.013 0.000 2.152 6 K HA -0.198 3.460 4.320 -1.103 0.000 0.206 6 K C 1.642 178.233 176.600 -0.015 0.000 1.048 6 K CA 1.361 57.639 56.287 -0.016 0.000 0.933 6 K CB 0.120 32.612 32.500 -0.013 0.000 0.721 6 K HN 0.540 nan 8.250 nan 0.000 0.447 7 E N 0.494 120.689 120.200 -0.009 0.000 2.208 7 E HA -0.226 3.462 4.350 -1.103 0.000 0.193 7 E C 1.878 178.472 176.600 -0.010 0.000 0.988 7 E CA 0.903 57.300 56.400 -0.005 0.000 0.828 7 E CB -0.328 29.375 29.700 0.004 0.000 0.763 7 E HN 0.422 nan 8.360 nan 0.000 0.478 8 M N 0.692 120.282 119.600 -0.016 0.000 2.236 8 M HA -0.011 3.808 4.480 -1.103 0.000 0.266 8 M C 2.176 178.452 176.300 -0.041 0.000 1.070 8 M CA 0.933 56.215 55.300 -0.030 0.000 1.137 8 M CB 0.038 32.616 32.600 -0.036 0.000 1.378 8 M HN 0.064 nan 8.290 nan 0.000 0.426 9 L N -0.471 120.730 121.223 -0.036 0.000 2.046 9 L HA -0.197 3.481 4.340 -1.103 0.000 0.208 9 L C 2.653 179.499 176.870 -0.040 0.000 1.077 9 L CA 1.357 56.173 54.840 -0.041 0.000 0.747 9 L CB -0.825 41.211 42.059 -0.037 0.000 0.896 9 L HN 0.348 nan 8.230 nan 0.000 0.432 10 R N 0.486 120.967 120.500 -0.032 0.000 2.091 10 R HA -0.198 3.480 4.340 -1.103 0.000 0.238 10 R C 2.345 178.630 176.300 -0.025 0.000 1.136 10 R CA 1.570 57.654 56.100 -0.028 0.000 0.959 10 R CB -0.268 30.021 30.300 -0.018 0.000 0.856 10 R HN 0.350 nan 8.270 nan 0.000 0.437 11 A N 0.538 123.344 122.820 -0.023 0.000 1.902 11 A HA -0.202 3.456 4.320 -1.103 0.000 0.217 11 A C 2.057 179.619 177.584 -0.036 0.000 1.181 11 A CA 1.461 53.486 52.037 -0.021 0.000 0.623 11 A CB -0.438 18.549 19.000 -0.021 0.000 0.818 11 A HN 0.510 nan 8.150 nan 0.000 0.443 12 Q N -0.988 118.781 119.800 -0.051 0.000 2.079 12 Q HA -0.118 3.560 4.340 -1.103 0.000 0.200 12 Q C 2.204 178.175 176.000 -0.048 0.000 0.974 12 Q CA 1.896 57.663 55.803 -0.060 0.000 0.840 12 Q CB -0.403 28.295 28.738 -0.067 0.000 0.898 12 Q HN 0.655 nan 8.270 nan 0.000 0.430 13 T N 1.167 115.693 114.554 -0.047 0.000 2.684 13 T HA -0.143 3.545 4.350 -1.103 0.000 0.267 13 T C 1.539 176.219 174.700 -0.033 0.000 1.036 13 T CA 1.378 63.448 62.100 -0.050 0.000 1.148 13 T CB -0.283 68.549 68.868 -0.060 0.000 0.863 13 T HN 0.233 nan 8.240 nan 0.000 0.436 14 N N 0.838 119.527 118.700 -0.018 0.000 2.069 14 N HA -0.083 3.995 4.740 -1.103 0.000 0.191 14 N C 1.935 177.448 175.510 0.006 0.000 1.031 14 N CA 0.850 53.905 53.050 0.007 0.000 0.852 14 N CB -0.848 37.647 38.487 0.013 0.000 1.018 14 N HN 0.187 nan 8.380 nan 0.000 0.423 15 V N 1.411 121.320 119.914 -0.008 0.000 2.407 15 V HA -0.167 3.291 4.120 -1.103 0.000 0.248 15 V C 2.223 178.309 176.094 -0.014 0.000 1.055 15 V CA 1.123 63.418 62.300 -0.009 0.000 1.049 15 V CB -0.354 31.457 31.823 -0.021 0.000 0.662 15 V HN 0.252 nan 8.190 nan 0.000 0.455 16 I N -0.632 119.925 120.570 -0.022 0.000 2.163 16 I HA -0.244 3.264 4.170 -1.103 0.000 0.240 16 I C 2.330 178.437 176.117 -0.016 0.000 1.081 16 I CA 1.574 62.858 61.300 -0.026 0.000 1.353 16 I CB -0.302 37.675 38.000 -0.039 0.000 1.054 16 I HN 0.242 nan 8.210 nan 0.000 0.407 17 L N 0.201 121.423 121.223 -0.002 0.000 2.042 17 L HA -0.244 3.434 4.340 -1.103 0.000 0.210 17 L C 2.512 179.405 176.870 0.038 0.000 1.076 17 L CA 1.411 56.277 54.840 0.042 0.000 0.749 17 L CB -0.527 41.599 42.059 0.111 0.000 0.893 17 L HN 0.274 nan 8.230 nan 0.000 0.432 18 L N -0.555 120.674 121.223 0.009 0.000 2.131 18 L HA -0.187 3.492 4.340 -1.103 0.000 0.210 18 L C 2.249 179.089 176.870 -0.050 0.000 1.092 18 L CA 0.925 55.742 54.840 -0.038 0.000 0.759 18 L CB -0.560 41.474 42.059 -0.042 0.000 0.903 18 L HN 0.385 nan 8.230 nan 0.000 0.435 19 N N -0.473 118.208 118.700 -0.031 0.000 2.354 19 N HA -0.090 3.989 4.740 -1.103 0.000 0.179 19 N C 1.856 177.353 175.510 -0.021 0.000 1.021 19 N CA 0.907 53.937 53.050 -0.033 0.000 0.887 19 N CB 0.235 38.703 38.487 -0.031 0.000 0.974 19 N HN 0.149 nan 8.380 nan 0.000 0.437 20 V N 1.429 121.337 119.914 -0.011 0.000 2.307 20 V HA -0.188 3.271 4.120 -1.103 0.000 0.245 20 V C 2.302 178.403 176.094 0.012 0.000 1.045 20 V CA 1.153 63.453 62.300 -0.000 0.000 1.024 20 V CB -0.366 31.458 31.823 0.002 0.000 0.651 20 V HN 0.152 nan 8.190 nan 0.000 0.449 21 L N 0.133 121.358 121.223 0.002 0.000 2.083 21 L HA -0.161 3.518 4.340 -1.103 0.000 0.209 21 L C 2.381 179.249 176.870 -0.003 0.000 1.083 21 L CA 1.850 56.690 54.840 -0.000 0.000 0.752 21 L CB -1.040 40.984 42.059 -0.059 0.000 0.899 21 L HN 0.349 nan 8.230 nan 0.000 0.433 22 K N -0.963 119.416 120.400 -0.034 0.000 2.097 22 K HA -0.207 3.451 4.320 -1.103 0.000 0.206 22 K C 1.981 178.616 176.600 0.059 0.000 1.049 22 K CA 1.110 57.397 56.287 0.001 0.000 0.933 22 K CB 0.136 32.618 32.500 -0.029 0.000 0.717 22 K HN 0.271 nan 8.250 nan 0.000 0.442 23 Q N -0.383 119.438 119.800 0.035 0.000 2.224 23 Q HA 0.085 3.763 4.340 -1.103 0.000 0.203 23 Q C 0.761 176.798 176.000 0.063 0.000 0.970 23 Q CA 1.221 57.048 55.803 0.040 0.000 0.865 23 Q CB 0.455 29.208 28.738 0.026 0.000 0.922 23 Q HN 0.430 nan 8.270 nan 0.000 0.445 24 G N 0.117 108.965 108.800 0.079 0.000 2.384 24 G HA2 0.177 3.476 3.960 -1.103 0.000 0.300 24 G HA3 0.177 3.476 3.960 -1.103 0.000 0.300 24 G C -1.897 173.089 174.900 0.143 0.000 1.582 24 G CA -1.003 44.162 45.100 0.108 0.000 0.875 24 G HN -0.134 nan 8.290 nan 0.000 0.628 25 D N 0.501 121.011 120.400 0.183 0.000 2.472 25 D HA 0.418 4.397 4.640 -1.103 0.000 0.237 25 D C 0.405 176.930 176.300 0.375 0.000 1.141 25 D CA 0.739 54.900 54.000 0.269 0.000 0.875 25 D CB 0.899 41.886 40.800 0.311 0.000 1.192 25 D HN 0.401 nan 8.370 nan 0.000 0.450 26 N N 0.215 119.149 118.700 0.389 0.000 2.598 26 N HA 0.210 4.288 4.740 -1.103 0.000 0.263 26 N C -1.579 174.022 175.510 0.150 0.000 1.254 26 N CA -0.690 52.537 53.050 0.295 0.000 0.863 26 N CB 1.120 39.673 38.487 0.110 0.000 1.586 26 N HN 0.282 nan 8.380 nan 0.000 0.491 27 Y N -0.687 119.522 120.300 -0.151 0.000 2.519 27 Y HA 0.537 4.427 4.550 -1.101 0.000 0.324 27 Y C 1.375 177.305 175.900 0.051 0.000 1.214 27 Y CA -0.889 57.106 58.100 -0.175 0.000 1.260 27 Y CB -0.309 37.861 38.460 -0.483 0.000 1.311 27 Y HN 0.144 nan 8.280 nan 0.000 0.505 28 V N 0.667 120.671 119.914 0.151 0.000 2.287 28 V HA -0.330 3.128 4.120 -1.103 0.000 0.248 28 V C 1.973 178.000 176.094 -0.112 0.000 1.053 28 V CA 2.578 64.879 62.300 0.002 0.000 1.027 28 V CB -1.069 30.775 31.823 0.034 0.000 0.646 28 V HN 0.998 nan 8.190 nan 0.000 0.447 29 Y N 1.382 121.591 120.300 -0.151 0.000 2.181 29 Y HA -0.142 3.747 4.550 -1.102 0.000 0.288 29 Y C 2.337 178.035 175.900 -0.337 0.000 1.146 29 Y CA 1.766 59.773 58.100 -0.155 0.000 1.164 29 Y CB -0.638 37.858 38.460 0.060 0.000 0.982 29 Y HN 0.224 nan 8.280 nan 0.000 0.515 30 G N 0.715 109.206 108.800 -0.517 0.000 2.446 30 G HA2 -0.287 3.012 3.960 -1.103 0.000 0.217 30 G HA3 -0.287 3.012 3.960 -1.103 0.000 0.217 30 G C 1.612 176.337 174.900 -0.292 0.000 1.168 30 G CA 1.516 46.318 45.100 -0.496 0.000 0.771 30 G HN 0.511 nan 8.290 nan 0.000 0.551 31 I N 0.444 120.845 120.570 -0.283 0.000 2.202 31 I HA -0.115 3.393 4.170 -1.103 0.000 0.242 31 I C 2.686 178.686 176.117 -0.194 0.000 1.091 31 I CA 0.754 61.954 61.300 -0.166 0.000 1.368 31 I CB -0.210 37.730 38.000 -0.099 0.000 1.058 31 I HN 0.138 nan 8.210 nan 0.000 0.410 32 I N 0.738 121.152 120.570 -0.261 0.000 2.163 32 I HA -0.336 3.172 4.170 -1.103 0.000 0.243 32 I C 2.686 178.636 176.117 -0.280 0.000 1.085 32 I CA 1.500 62.629 61.300 -0.285 0.000 1.347 32 I CB -0.407 37.390 38.000 -0.340 0.000 1.044 32 I HN 0.239 nan 8.210 nan 0.000 0.408 33 K N 0.859 121.054 120.400 -0.343 0.000 2.026 33 K HA -0.280 3.378 4.320 -1.103 0.000 0.208 33 K C 2.205 178.715 176.600 -0.151 0.000 1.048 33 K CA 1.767 57.890 56.287 -0.274 0.000 0.929 33 K CB -0.123 32.222 32.500 -0.258 0.000 0.713 33 K HN 0.261 nan 8.250 nan 0.000 0.439 34 Q N 0.174 119.898 119.800 -0.127 0.000 2.084 34 Q HA -0.126 3.552 4.340 -1.103 0.000 0.202 34 Q C 1.979 177.931 176.000 -0.080 0.000 0.978 34 Q CA 1.659 57.414 55.803 -0.080 0.000 0.844 34 Q CB 0.147 28.847 28.738 -0.064 0.000 0.898 34 Q HN 0.191 nan 8.270 nan 0.000 0.426 35 V N 0.942 120.795 119.914 -0.102 0.000 2.427 35 V HA -0.261 3.197 4.120 -1.103 0.000 0.248 35 V C 2.260 178.300 176.094 -0.091 0.000 1.051 35 V CA 2.045 64.290 62.300 -0.093 0.000 1.048 35 V CB -0.548 31.209 31.823 -0.110 0.000 0.666 35 V HN 0.371 nan 8.190 nan 0.000 0.456 36 K N 0.209 120.544 120.400 -0.109 0.000 2.026 36 K HA -0.206 3.452 4.320 -1.103 0.000 0.208 36 K C 2.088 178.645 176.600 -0.072 0.000 1.048 36 K CA 1.811 58.039 56.287 -0.098 0.000 0.929 36 K CB -0.095 32.333 32.500 -0.119 0.000 0.713 36 K HN 0.594 nan 8.250 nan 0.000 0.439 37 E N 0.225 120.385 120.200 -0.067 0.000 2.028 37 E HA -0.167 3.521 4.350 -1.103 0.000 0.191 37 E C 2.097 178.674 176.600 -0.038 0.000 0.988 37 E CA 1.026 57.399 56.400 -0.045 0.000 0.799 37 E CB -0.214 29.465 29.700 -0.036 0.000 0.755 37 E HN 0.431 nan 8.360 nan 0.000 0.447 38 A N 1.663 124.459 122.820 -0.040 0.000 1.986 38 A HA -0.189 3.469 4.320 -1.103 0.000 0.220 38 A C 2.249 179.812 177.584 -0.035 0.000 1.171 38 A CA 1.938 53.955 52.037 -0.033 0.000 0.640 38 A CB -0.514 18.466 19.000 -0.033 0.000 0.811 38 A HN 0.309 nan 8.150 nan 0.000 0.451 39 S N -1.481 114.193 115.700 -0.043 0.000 2.605 39 S HA 0.132 3.941 4.470 -1.103 0.000 0.217 39 S C 0.394 174.971 174.600 -0.039 0.000 0.958 39 S CA 0.399 58.574 58.200 -0.043 0.000 0.919 39 S CB -0.814 62.355 63.200 -0.052 0.000 0.780 39 S HN 0.637 nan 8.310 nan 0.000 0.507 40 N N 0.930 119.608 118.700 -0.036 0.000 2.735 40 N HA -0.162 3.916 4.740 -1.103 0.000 0.248 40 N C 0.752 176.241 175.510 -0.035 0.000 1.083 40 N CA 0.399 53.430 53.050 -0.031 0.000 0.703 40 N CB -1.573 36.898 38.487 -0.026 0.000 1.005 40 N HN 0.846 nan 8.380 nan 0.000 0.550 41 G N -0.966 107.807 108.800 -0.044 0.000 2.205 41 G HA2 -0.385 2.913 3.960 -1.103 0.000 0.261 41 G HA3 -0.385 2.913 3.960 -1.103 0.000 0.261 41 G C 0.672 175.543 174.900 -0.050 0.000 0.980 41 G CA 0.676 45.747 45.100 -0.048 0.000 0.632 41 G HN 0.580 nan 8.290 nan 0.000 0.533 42 E N -0.816 119.356 120.200 -0.047 0.000 2.204 42 E HA 0.112 3.800 4.350 -1.103 0.000 0.194 42 E C 1.410 177.976 176.600 -0.055 0.000 0.989 42 E CA 0.926 57.298 56.400 -0.046 0.000 0.824 42 E CB 0.107 29.782 29.700 -0.042 0.000 0.756 42 E HN 0.590 nan 8.360 nan 0.000 0.477 43 M N 1.384 120.946 119.600 -0.065 0.000 2.006 43 M HA 0.159 3.977 4.480 -1.103 0.000 0.314 43 M C -1.340 174.904 176.300 -0.094 0.000 0.926 43 M CA -0.045 55.209 55.300 -0.077 0.000 0.906 43 M CB 1.227 33.781 32.600 -0.077 0.000 1.422 43 M HN -0.272 nan 8.290 nan 0.000 0.397 44 E N 5.167 125.310 120.200 -0.096 0.000 2.121 44 E HA 0.383 4.071 4.350 -1.103 0.000 0.255 44 E C -1.395 175.129 176.600 -0.126 0.000 0.906 44 E CA -0.389 55.944 56.400 -0.113 0.000 0.745 44 E CB 0.947 30.590 29.700 -0.095 0.000 1.155 44 E HN 0.718 nan 8.360 nan 0.000 0.424 45 L N 3.461 124.590 121.223 -0.157 0.000 2.350 45 L HA 0.305 3.983 4.340 -1.103 0.000 0.275 45 L C 0.434 177.188 176.870 -0.193 0.000 1.099 45 L CA -0.877 53.855 54.840 -0.180 0.000 0.808 45 L CB 0.486 42.410 42.059 -0.224 0.000 1.149 45 L HN 0.498 nan 8.230 nan 0.000 0.442 46 N N 0.055 118.647 118.700 -0.180 0.000 2.495 46 N HA 0.073 4.152 4.740 -1.103 0.000 0.280 46 N C 0.413 175.768 175.510 -0.258 0.000 1.168 46 N CA -0.725 52.217 53.050 -0.179 0.000 0.978 46 N CB 0.769 39.184 38.487 -0.118 0.000 1.191 46 N HN 0.624 nan 8.380 nan 0.000 0.497 47 E N 0.286 120.333 120.200 -0.256 0.000 2.097 47 E HA -0.282 3.406 4.350 -1.103 0.000 0.196 47 E C 1.558 177.827 176.600 -0.552 0.000 1.000 47 E CA 1.614 57.759 56.400 -0.424 0.000 0.804 47 E CB -0.255 29.326 29.700 -0.198 0.000 0.740 47 E HN 0.746 nan 8.360 nan 0.000 0.454 48 A N 0.107 122.810 122.820 -0.195 0.000 1.933 48 A HA -0.163 3.495 4.320 -1.103 0.000 0.218 48 A C 2.342 179.851 177.584 -0.125 0.000 1.175 48 A CA 1.930 53.947 52.037 -0.032 0.000 0.628 48 A CB -0.807 18.206 19.000 0.022 0.000 0.814 48 A HN 0.292 nan 8.150 nan 0.000 0.444 49 T N 0.153 114.589 114.554 -0.196 0.000 2.746 49 T HA -0.124 3.565 4.350 -1.103 0.000 0.267 49 T C 1.766 176.277 174.700 -0.315 0.000 1.039 49 T CA 1.571 63.549 62.100 -0.203 0.000 1.142 49 T CB -0.329 68.425 68.868 -0.191 0.000 0.866 49 T HN 0.238 nan 8.240 nan 0.000 0.444 50 L N -0.033 120.876 121.223 -0.524 0.000 2.046 50 L HA -0.060 3.618 4.340 -1.103 0.000 0.208 50 L C 2.190 178.623 176.870 -0.729 0.000 1.077 50 L CA 1.593 55.929 54.840 -0.839 0.000 0.747 50 L CB -0.761 40.638 42.059 -1.101 0.000 0.896 50 L HN 0.280 nan 8.230 nan 0.000 0.432 51 Y N -0.623 119.483 120.300 -0.324 0.000 2.181 51 Y HA -0.230 3.658 4.550 -1.102 0.000 0.288 51 Y C 2.689 178.541 175.900 -0.079 0.000 1.146 51 Y CA 1.435 59.445 58.100 -0.151 0.000 1.164 51 Y CB -1.628 36.796 38.460 -0.060 0.000 0.982 51 Y HN 0.143 nan 8.280 nan 0.000 0.515 52 T N 0.715 115.299 114.554 0.050 0.000 2.652 52 T HA -0.201 3.488 4.350 -1.103 0.000 0.267 52 T C 2.103 176.816 174.700 0.023 0.000 1.039 52 T CA 1.908 64.027 62.100 0.031 0.000 1.153 52 T CB -0.616 68.249 68.868 -0.005 0.000 0.863 52 T HN 0.232 nan 8.240 nan 0.000 0.428 53 I N 0.152 120.694 120.570 -0.047 0.000 2.179 53 I HA -0.146 3.362 4.170 -1.103 0.000 0.242 53 I C 2.123 178.345 176.117 0.175 0.000 1.088 53 I CA 1.265 62.567 61.300 0.004 0.000 1.357 53 I CB -0.343 37.603 38.000 -0.089 0.000 1.051 53 I HN 0.153 nan 8.210 nan 0.000 0.409 54 F N 1.233 121.137 119.950 -0.077 0.000 2.259 54 F HA -0.118 3.744 4.527 -1.108 0.000 0.298 54 F C 2.483 178.295 175.800 0.019 0.000 1.088 54 F CA 0.991 58.943 58.000 -0.081 0.000 1.358 54 F CB -0.946 37.906 39.000 -0.247 0.000 1.040 54 F HN 0.070 nan 8.300 nan 0.000 0.505 55 K N 0.643 121.184 120.400 0.236 0.000 2.057 55 K HA -0.247 3.412 4.320 -1.103 0.000 0.207 55 K C 2.361 179.029 176.600 0.113 0.000 1.049 55 K CA 1.569 57.952 56.287 0.159 0.000 0.931 55 K CB -0.025 32.548 32.500 0.122 0.000 0.714 55 K HN 0.050 nan 8.250 nan 0.000 0.440 56 R N 1.088 121.649 120.500 0.101 0.000 2.073 56 R HA -0.002 3.676 4.340 -1.103 0.000 0.229 56 R C 2.196 178.536 176.300 0.067 0.000 1.120 56 R CA 1.302 57.446 56.100 0.072 0.000 0.967 56 R CB -0.601 29.735 30.300 0.059 0.000 0.862 56 R HN 0.270 nan 8.270 nan 0.000 0.436 57 L N 0.278 121.549 121.223 0.081 0.000 2.083 57 L HA -0.096 3.582 4.340 -1.103 0.000 0.209 57 L C 2.553 179.439 176.870 0.027 0.000 1.083 57 L CA 1.897 56.763 54.840 0.043 0.000 0.752 57 L CB -0.481 41.593 42.059 0.025 0.000 0.899 57 L HN 0.417 nan 8.230 nan 0.000 0.433 58 E N 0.643 120.872 120.200 0.048 0.000 2.072 58 E HA -0.264 3.424 4.350 -1.103 0.000 0.191 58 E C 2.237 178.865 176.600 0.047 0.000 0.985 58 E CA 1.066 57.496 56.400 0.050 0.000 0.801 58 E CB 0.077 29.831 29.700 0.090 0.000 0.750 58 E HN 0.222 nan 8.360 nan 0.000 0.452 59 K N 0.141 120.573 120.400 0.053 0.000 2.152 59 K HA -0.184 3.474 4.320 -1.103 0.000 0.206 59 K C 0.886 177.507 176.600 0.034 0.000 1.048 59 K CA 1.749 58.061 56.287 0.043 0.000 0.933 59 K CB 0.047 32.573 32.500 0.044 0.000 0.721 59 K HN 0.130 nan 8.250 nan 0.000 0.447 60 D N -0.892 119.528 120.400 0.033 0.000 2.349 60 D HA 0.053 4.031 4.640 -1.103 0.000 0.224 60 D C 0.793 177.106 176.300 0.023 0.000 1.029 60 D CA 0.932 54.949 54.000 0.027 0.000 0.879 60 D CB 0.547 41.364 40.800 0.028 0.000 0.906 60 D HN 0.495 nan 8.370 nan 0.000 0.528 61 G N 1.017 109.831 108.800 0.022 0.000 2.143 61 G HA2 -0.267 3.032 3.960 -1.103 0.000 0.248 61 G HA3 -0.267 3.032 3.960 -1.103 0.000 0.248 61 G C 0.998 175.905 174.900 0.012 0.000 0.991 61 G CA 0.155 45.267 45.100 0.019 0.000 0.689 61 G HN 0.305 nan 8.290 nan 0.000 0.522 62 I N 0.271 120.842 120.570 0.002 0.000 2.703 62 I HA 0.294 3.803 4.170 -1.103 0.000 0.259 62 I C 1.713 177.802 176.117 -0.046 0.000 1.151 62 I CA 1.233 62.522 61.300 -0.018 0.000 1.470 62 I CB -0.613 37.376 38.000 -0.018 0.000 1.112 62 I HN 0.594 nan 8.210 nan 0.000 0.437 63 I N -1.990 118.550 120.570 -0.050 0.000 3.042 63 I HA 0.660 4.168 4.170 -1.103 0.000 0.310 63 I C -0.239 175.876 176.117 -0.003 0.000 1.117 63 I CA -0.606 60.655 61.300 -0.065 0.000 1.003 63 I CB 2.354 40.239 38.000 -0.191 0.000 1.228 63 I HN -0.011 nan 8.210 nan 0.000 0.443 64 S N 1.587 117.305 115.700 0.030 0.000 2.720 64 S HA 0.870 4.678 4.470 -1.103 0.000 0.287 64 S C -0.658 173.966 174.600 0.039 0.000 1.168 64 S CA -0.163 58.067 58.200 0.049 0.000 0.832 64 S CB 1.477 64.704 63.200 0.046 0.000 1.166 64 S HN 1.169 nan 8.310 nan 0.000 0.493 65 S N -0.095 115.581 115.700 -0.039 0.000 2.595 65 S HA 0.916 4.725 4.470 -1.103 0.000 0.281 65 S C -1.307 173.241 174.600 -0.086 0.000 1.117 65 S CA -0.768 57.265 58.200 -0.278 0.000 0.873 65 S CB 1.202 63.993 63.200 -0.683 0.000 1.108 65 S HN 1.842 nan 8.310 nan 0.000 0.477 66 Y N -2.888 117.216 120.300 -0.327 0.000 2.713 66 Y HA 0.759 4.647 4.550 -1.104 0.000 0.335 66 Y C -2.121 173.626 175.900 -0.255 0.000 1.222 66 Y CA -2.076 55.890 58.100 -0.223 0.000 1.061 66 Y CB 0.191 38.616 38.460 -0.059 0.000 1.314 66 Y HN 0.744 nan 8.280 nan 0.000 0.453 67 W N 1.945 123.296 121.300 0.086 0.000 2.315 67 W HA 0.629 4.629 4.660 -1.100 0.000 0.316 67 W C 0.810 177.395 176.519 0.110 0.000 1.211 67 W CA 0.211 57.581 57.345 0.041 0.000 1.201 67 W CB 1.589 31.080 29.460 0.051 0.000 1.184 67 W HN 0.926 nan 8.180 nan 0.000 0.544 68 G N 1.285 110.333 108.800 0.413 0.000 2.546 68 G HA2 0.307 3.606 3.960 -1.103 0.000 0.239 68 G HA3 0.307 3.606 3.960 -1.103 0.000 0.239 68 G C -0.827 174.217 174.900 0.240 0.000 1.476 68 G CA -0.162 45.117 45.100 0.298 0.000 1.064 68 G HN 0.398 nan 8.290 nan 0.000 0.561 69 D N -2.471 118.021 120.400 0.154 0.000 2.744 69 D HA 0.582 4.560 4.640 -1.103 0.000 0.304 69 D C -0.285 176.049 176.300 0.058 0.000 1.179 69 D CA 0.066 54.121 54.000 0.090 0.000 1.024 69 D CB 2.115 42.950 40.800 0.059 0.000 1.453 69 D HN 0.438 nan 8.370 nan 0.000 0.529 75 R N 1.216 121.713 120.500 -0.005 0.000 2.679 75 R HA 0.451 4.129 4.340 -1.103 0.000 0.268 75 R C 0.511 176.979 176.300 0.280 0.000 1.044 75 R CA 0.070 56.244 56.100 0.124 0.000 1.105 75 R CB 0.915 31.270 30.300 0.092 0.000 0.989 75 R HN 0.464 nan 8.270 nan 0.000 0.447 76 R N 0.908 121.568 120.500 0.265 0.000 2.720 76 R HA 0.265 3.944 4.340 -1.103 0.000 0.272 76 R C -0.426 175.882 176.300 0.013 0.000 0.991 76 R CA -0.927 55.223 56.100 0.083 0.000 1.010 76 R CB 1.394 31.488 30.300 -0.343 0.000 1.141 76 R HN 0.389 nan 8.270 nan 0.000 0.494 77 K N 2.199 122.394 120.400 -0.341 0.000 2.234 77 K HA 0.210 3.868 4.320 -1.103 0.000 0.277 77 K C -1.312 174.899 176.600 -0.648 0.000 1.038 77 K CA -0.276 55.568 56.287 -0.739 0.000 0.888 77 K CB 0.654 32.605 32.500 -0.914 0.000 1.091 77 K HN 0.437 nan 8.250 nan 0.000 0.467 78 Y N 2.641 122.512 120.300 -0.714 0.000 2.361 78 Y HA 0.251 4.139 4.550 -1.104 0.000 0.332 78 Y C -0.540 174.947 175.900 -0.689 0.000 1.101 78 Y CA -0.480 57.271 58.100 -0.582 0.000 1.137 78 Y CB 1.067 39.057 38.460 -0.785 0.000 1.207 78 Y HN 0.445 nan 8.280 nan 0.000 0.463 79 Y N 2.040 122.317 120.300 -0.038 0.000 2.387 79 Y HA 0.601 4.490 4.550 -1.101 0.000 0.336 79 Y C 0.072 175.988 175.900 0.027 0.000 1.067 79 Y CA -0.959 57.100 58.100 -0.067 0.000 1.114 79 Y CB 1.588 39.920 38.460 -0.213 0.000 1.208 79 Y HN 0.393 nan 8.280 nan 0.000 0.458 80 R N 2.341 122.942 120.500 0.169 0.000 2.628 80 R HA 0.455 4.133 4.340 -1.103 0.000 0.288 80 R C -1.742 174.582 176.300 0.041 0.000 0.980 80 R CA -1.169 55.029 56.100 0.162 0.000 0.891 80 R CB 1.439 31.886 30.300 0.245 0.000 1.188 80 R HN 0.629 nan 8.270 nan 0.000 0.450 81 L N 3.431 124.646 121.223 -0.013 0.000 2.410 81 L HA 0.160 3.838 4.340 -1.103 0.000 0.273 81 L C 0.393 177.254 176.870 -0.015 0.000 1.152 81 L CA 0.697 55.461 54.840 -0.125 0.000 0.855 81 L CB 1.187 43.011 42.059 -0.393 0.000 1.129 81 L HN 0.795 nan 8.230 nan 0.000 0.463 82 T N 0.380 114.931 114.554 -0.005 0.000 2.788 82 T HA 0.218 3.906 4.350 -1.103 0.000 0.280 82 T C 0.995 175.788 174.700 0.156 0.000 0.984 82 T CA -0.294 61.844 62.100 0.065 0.000 0.972 82 T CB 0.545 69.434 68.868 0.035 0.000 1.039 82 T HN 0.664 nan 8.240 nan 0.000 0.530 83 E N -0.319 119.963 120.200 0.138 0.000 2.077 83 E HA -0.064 3.624 4.350 -1.103 0.000 0.193 83 E C 2.041 178.710 176.600 0.115 0.000 0.989 83 E CA 0.864 57.347 56.400 0.139 0.000 0.800 83 E CB -0.165 29.569 29.700 0.057 0.000 0.746 83 E HN 0.530 nan 8.360 nan 0.000 0.452 84 I N 0.560 121.173 120.570 0.071 0.000 2.286 84 I HA -0.176 3.332 4.170 -1.103 0.000 0.248 84 I C 2.360 178.509 176.117 0.052 0.000 1.115 84 I CA 1.533 62.865 61.300 0.054 0.000 1.392 84 I CB -1.505 36.516 38.000 0.036 0.000 1.065 84 I HN 0.196 nan 8.210 nan 0.000 0.418 85 G N -0.280 108.539 108.800 0.033 0.000 2.446 85 G HA2 -0.276 3.022 3.960 -1.103 0.000 0.217 85 G HA3 -0.276 3.022 3.960 -1.103 0.000 0.217 85 G C 1.564 176.450 174.900 -0.024 0.000 1.168 85 G CA 0.903 45.991 45.100 -0.020 0.000 0.771 85 G HN 0.405 nan 8.290 nan 0.000 0.551 86 H N -0.337 118.739 119.070 0.010 0.000 2.352 86 H HA -0.026 3.869 4.556 -1.103 0.000 0.299 86 H C 2.533 177.872 175.328 0.019 0.000 1.097 86 H CA 1.664 57.717 56.048 0.008 0.000 1.311 86 H CB 0.157 29.920 29.762 0.002 0.000 1.377 86 H HN 0.366 nan 8.280 nan 0.000 0.504 87 E N 0.480 120.772 120.200 0.153 0.000 2.051 87 E HA -0.148 3.540 4.350 -1.103 0.000 0.192 87 E C 1.832 178.484 176.600 0.087 0.000 0.991 87 E CA 1.159 57.619 56.400 0.100 0.000 0.799 87 E CB -0.116 29.628 29.700 0.073 0.000 0.748 87 E HN 0.343 nan 8.360 nan 0.000 0.449 88 N N -0.174 118.569 118.700 0.073 0.000 2.104 88 N HA -0.155 3.923 4.740 -1.103 0.000 0.190 88 N C 1.809 177.374 175.510 0.091 0.000 1.024 88 N CA 1.526 54.617 53.050 0.070 0.000 0.853 88 N CB -0.293 38.225 38.487 0.052 0.000 1.008 88 N HN 0.301 nan 8.380 nan 0.000 0.424 89 M N 0.215 119.863 119.600 0.080 0.000 2.117 89 M HA -0.128 3.691 4.480 -1.103 0.000 0.262 89 M C 2.275 178.669 176.300 0.156 0.000 1.065 89 M CA 1.215 56.574 55.300 0.098 0.000 1.114 89 M CB -0.224 32.398 32.600 0.037 0.000 1.361 89 M HN 0.108 nan 8.290 nan 0.000 0.408 90 R N 0.967 121.550 120.500 0.138 0.000 2.083 90 R HA -0.142 3.536 4.340 -1.103 0.000 0.237 90 R C 2.011 178.434 176.300 0.205 0.000 1.137 90 R CA 1.495 57.697 56.100 0.170 0.000 0.951 90 R CB -0.294 30.080 30.300 0.123 0.000 0.851 90 R HN 0.343 nan 8.270 nan 0.000 0.434 91 L N 0.089 121.398 121.223 0.142 0.000 2.056 91 L HA -0.105 3.573 4.340 -1.103 0.000 0.207 91 L C 2.738 179.681 176.870 0.122 0.000 1.078 91 L CA 1.240 56.144 54.840 0.107 0.000 0.749 91 L CB -0.534 41.566 42.059 0.067 0.000 0.901 91 L HN 0.323 nan 8.230 nan 0.000 0.433 92 A N -0.081 122.842 122.820 0.171 0.000 1.883 92 A HA -0.283 3.375 4.320 -1.103 0.000 0.217 92 A C 2.189 179.981 177.584 0.346 0.000 1.186 92 A CA 1.738 53.926 52.037 0.251 0.000 0.624 92 A CB -0.879 18.287 19.000 0.277 0.000 0.822 92 A HN 0.408 nan 8.150 nan 0.000 0.444 93 F N 0.641 120.694 119.950 0.171 0.000 2.134 93 F HA -0.118 3.746 4.527 -1.105 0.000 0.299 93 F C 2.148 178.032 175.800 0.139 0.000 1.097 93 F CA 2.170 60.266 58.000 0.160 0.000 1.264 93 F CB -0.279 38.780 39.000 0.099 0.000 1.001 93 F HN 0.295 nan 8.300 nan 0.000 0.479 94 E N 0.288 120.561 120.200 0.123 0.000 2.051 94 E HA -0.189 3.499 4.350 -1.103 0.000 0.192 94 E C 2.427 178.974 176.600 -0.088 0.000 0.991 94 E CA 1.913 58.310 56.400 -0.005 0.000 0.799 94 E CB -0.349 29.399 29.700 0.080 0.000 0.748 94 E HN 0.492 nan 8.360 nan 0.000 0.449 95 S N -1.165 114.493 115.700 -0.069 0.000 2.387 95 S HA -0.140 3.668 4.470 -1.103 0.000 0.226 95 S C 1.988 176.445 174.600 -0.238 0.000 1.026 95 S CA 0.809 58.903 58.200 -0.176 0.000 0.972 95 S CB -0.919 62.139 63.200 -0.237 0.000 0.814 95 S HN 0.436 nan 8.310 nan 0.000 0.477 96 W N 2.149 123.379 121.300 -0.117 0.000 2.467 96 W HA 0.139 4.798 4.660 -0.000 0.000 0.275 96 W C 2.790 179.191 176.519 -0.196 0.000 1.239 96 W CA 0.694 57.961 57.345 -0.130 0.000 1.266 96 W CB -0.286 29.114 29.460 -0.099 0.000 1.112 96 W HN 0.272 nan 8.180 nan 0.000 0.576 97 S N -0.035 115.590 115.700 -0.126 0.000 2.383 97 S HA -0.185 3.623 4.470 -1.103 0.000 0.227 97 S C 1.728 176.268 174.600 -0.099 0.000 1.026 97 S CA 1.331 59.411 58.200 -0.201 0.000 0.981 97 S CB -0.285 62.673 63.200 -0.404 0.000 0.818 97 S HN 0.136 nan 8.310 nan 0.000 0.472 98 R N 1.636 122.076 120.500 -0.099 0.000 2.081 98 R HA -0.005 3.673 4.340 -1.103 0.000 0.235 98 R C 1.966 178.230 176.300 -0.061 0.000 1.131 98 R CA 1.303 57.357 56.100 -0.077 0.000 0.960 98 R CB -1.074 29.172 30.300 -0.090 0.000 0.856 98 R HN 0.233 nan 8.270 nan 0.000 0.436 99 V N 1.393 121.266 119.914 -0.068 0.000 2.282 99 V HA -0.294 3.164 4.120 -1.103 0.000 0.249 99 V C 1.690 177.802 176.094 0.030 0.000 1.057 99 V CA 2.334 64.617 62.300 -0.029 0.000 1.032 99 V CB -0.577 31.235 31.823 -0.018 0.000 0.645 99 V HN 0.394 nan 8.190 nan 0.000 0.447 100 D N -0.066 120.364 120.400 0.049 0.000 2.123 100 D HA -0.174 3.804 4.640 -1.103 0.000 0.196 100 D C 2.253 178.558 176.300 0.008 0.000 0.992 100 D CA 1.369 55.389 54.000 0.034 0.000 0.833 100 D CB -0.197 40.612 40.800 0.015 0.000 0.954 100 D HN 0.482 nan 8.370 nan 0.000 0.455 101 K N 0.173 120.568 120.400 -0.009 0.000 2.057 101 K HA -0.024 3.634 4.320 -1.103 0.000 0.206 101 K C 2.332 178.927 176.600 -0.009 0.000 1.050 101 K CA 0.573 56.853 56.287 -0.012 0.000 0.935 101 K CB 0.039 32.527 32.500 -0.021 0.000 0.715 101 K HN 0.161 nan 8.250 nan 0.000 0.439 102 I N 0.979 121.541 120.570 -0.013 0.000 2.252 102 I HA -0.266 3.242 4.170 -1.103 0.000 0.245 102 I C 2.210 178.326 176.117 -0.003 0.000 1.102 102 I CA 1.183 62.476 61.300 -0.013 0.000 1.385 102 I CB -0.221 37.765 38.000 -0.023 0.000 1.064 102 I HN 0.106 nan 8.210 nan 0.000 0.414 103 I N 0.643 121.217 120.570 0.007 0.000 2.127 103 I HA -0.336 3.172 4.170 -1.103 0.000 0.241 103 I C 2.638 178.760 176.117 0.009 0.000 1.075 103 I CA 1.628 62.936 61.300 0.013 0.000 1.334 103 I CB -0.471 37.545 38.000 0.026 0.000 1.040 103 I HN 0.294 nan 8.210 nan 0.000 0.405 104 E N 1.291 121.495 120.200 0.007 0.000 2.086 104 E HA -0.319 3.369 4.350 -1.103 0.000 0.205 104 E C 1.938 178.540 176.600 0.002 0.000 1.027 104 E CA 2.045 58.448 56.400 0.005 0.000 0.830 104 E CB -0.035 29.667 29.700 0.003 0.000 0.751 104 E HN 0.424 nan 8.360 nan 0.000 0.456 105 N N 0.454 119.154 118.700 -0.000 0.000 2.104 105 N HA -0.163 3.916 4.740 -1.103 0.000 0.190 105 N C 1.996 177.506 175.510 -0.001 0.000 1.024 105 N CA 1.031 54.080 53.050 -0.002 0.000 0.853 105 N CB -0.385 38.099 38.487 -0.005 0.000 1.008 105 N HN 0.260 nan 8.380 nan 0.000 0.424 106 L N 1.019 122.242 121.223 0.000 0.000 2.079 106 L HA -0.145 3.534 4.340 -1.103 0.000 0.210 106 L C 1.374 178.246 176.870 0.002 0.000 1.081 106 L CA 1.246 56.086 54.840 0.001 0.000 0.752 106 L CB -0.307 41.754 42.059 0.003 0.000 0.896 106 L HN 0.220 nan 8.230 nan 0.000 0.433 107 E N -0.230 119.972 120.200 0.003 0.000 2.494 107 E HA 0.156 3.844 4.350 -1.103 0.000 0.193 107 E C 0.467 177.069 176.600 0.002 0.000 1.074 107 E CA -0.151 56.251 56.400 0.003 0.000 0.867 107 E CB 0.259 29.962 29.700 0.005 0.000 0.924 107 E HN 0.423 nan 8.360 nan 0.000 0.502 108 A N 0.000 122.821 122.820 0.002 0.000 2.254 108 A HA 0.000 3.658 4.320 -1.103 0.000 0.244 108 A CA 0.000 52.038 52.037 0.001 0.000 0.836 108 A CB 0.000 19.000 19.000 0.001 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486