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 3hnk_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 D N 0.481 120.897 120.400 0.027 0.000 2.411 2 D HA 0.415 5.022 4.640 -0.056 0.000 0.251 2 D C 1.247 177.580 176.300 0.056 0.000 1.201 2 D CA -0.502 53.520 54.000 0.037 0.000 0.996 2 D CB 0.256 41.076 40.800 0.033 0.000 1.101 2 D HN 0.376 nan 8.370 nan 0.000 0.504 3 L N -0.452 120.819 121.223 0.080 0.000 2.013 3 L HA -0.246 4.061 4.340 -0.056 0.000 0.212 3 L C 2.279 179.219 176.870 0.118 0.000 1.073 3 L CA 1.822 56.739 54.840 0.128 0.000 0.753 3 L CB -0.444 41.721 42.059 0.177 0.000 0.890 3 L HN 0.443 nan 8.230 nan 0.000 0.432 4 E N -0.253 119.998 120.200 0.086 0.000 2.077 4 E HA -0.224 4.092 4.350 -0.056 0.000 0.193 4 E C 1.856 178.493 176.600 0.062 0.000 0.989 4 E CA 1.358 57.800 56.400 0.069 0.000 0.800 4 E CB -0.189 29.539 29.700 0.048 0.000 0.746 4 E HN 0.395 nan 8.360 nan 0.000 0.452 5 D N 0.083 120.514 120.400 0.052 0.000 2.097 5 D HA -0.091 4.516 4.640 -0.056 0.000 0.197 5 D C 1.595 177.925 176.300 0.050 0.000 0.984 5 D CA 0.758 54.784 54.000 0.043 0.000 0.826 5 D CB -0.289 40.531 40.800 0.033 0.000 0.973 5 D HN 0.085 nan 8.370 nan 0.000 0.460 6 N N 0.170 118.905 118.700 0.058 0.000 2.166 6 N HA -0.100 4.606 4.740 -0.056 0.000 0.186 6 N C 1.793 177.357 175.510 0.090 0.000 1.019 6 N CA 0.700 53.787 53.050 0.062 0.000 0.856 6 N CB -0.158 38.358 38.487 0.049 0.000 0.993 6 N HN 0.208 nan 8.380 nan 0.000 0.426 7 M N 0.800 120.469 119.600 0.116 0.000 2.175 7 M HA -0.075 4.372 4.480 -0.056 0.000 0.264 7 M C 2.091 178.447 176.300 0.094 0.000 1.063 7 M CA 0.961 56.342 55.300 0.135 0.000 1.119 7 M CB -0.973 31.720 32.600 0.155 0.000 1.377 7 M HN 0.263 nan 8.290 nan 0.000 0.415 8 E N 0.057 120.298 120.200 0.069 0.000 2.085 8 E HA -0.173 4.144 4.350 -0.056 0.000 0.194 8 E C 1.656 178.283 176.600 0.046 0.000 0.994 8 E CA 2.011 58.441 56.400 0.050 0.000 0.801 8 E CB 0.107 29.830 29.700 0.039 0.000 0.743 8 E HN 0.404 nan 8.360 nan 0.000 0.453 9 T N 1.551 116.133 114.554 0.046 0.000 2.684 9 T HA -0.153 4.164 4.350 -0.056 0.000 0.267 9 T C 1.730 176.454 174.700 0.041 0.000 1.036 9 T CA 1.076 63.199 62.100 0.038 0.000 1.148 9 T CB -0.213 68.676 68.868 0.034 0.000 0.863 9 T HN 0.073 nan 8.240 nan 0.000 0.436 10 L N 1.738 122.995 121.223 0.056 0.000 2.013 10 L HA -0.088 4.219 4.340 -0.056 0.000 0.212 10 L C 2.307 179.207 176.870 0.049 0.000 1.073 10 L CA 1.685 56.559 54.840 0.057 0.000 0.753 10 L CB -1.516 40.596 42.059 0.087 0.000 0.890 10 L HN 0.261 nan 8.230 nan 0.000 0.432 11 N N -0.570 118.165 118.700 0.058 0.000 2.106 11 N HA -0.167 4.540 4.740 -0.056 0.000 0.188 11 N C 1.462 176.992 175.510 0.033 0.000 1.029 11 N CA 1.363 54.443 53.050 0.050 0.000 0.848 11 N CB 0.002 38.522 38.487 0.056 0.000 1.007 11 N HN 0.245 nan 8.380 nan 0.000 0.423 12 D N -0.242 120.176 120.400 0.030 0.000 2.123 12 D HA -0.106 4.501 4.640 -0.056 0.000 0.196 12 D C 1.366 177.677 176.300 0.018 0.000 0.992 12 D CA 1.104 55.117 54.000 0.022 0.000 0.833 12 D CB -0.603 40.209 40.800 0.021 0.000 0.954 12 D HN 0.404 nan 8.370 nan 0.000 0.455 13 N N -0.251 118.460 118.700 0.019 0.000 2.331 13 N HA -0.061 4.646 4.740 -0.056 0.000 0.180 13 N C 1.533 177.049 175.510 0.010 0.000 1.019 13 N CA 0.062 53.120 53.050 0.014 0.000 0.881 13 N CB 0.023 38.519 38.487 0.014 0.000 0.972 13 N HN 0.009 nan 8.380 nan 0.000 0.435 14 L N 1.476 122.706 121.223 0.012 0.000 2.093 14 L HA -0.057 4.250 4.340 -0.056 0.000 0.208 14 L C 1.601 178.474 176.870 0.005 0.000 1.085 14 L CA 1.692 56.536 54.840 0.007 0.000 0.755 14 L CB -0.254 41.811 42.059 0.010 0.000 0.904 14 L HN 0.024 nan 8.230 nan 0.000 0.435 15 K N -1.257 119.148 120.400 0.009 0.000 2.097 15 K HA -0.100 4.187 4.320 -0.056 0.000 0.205 15 K C 1.966 178.569 176.600 0.004 0.000 1.050 15 K CA 1.409 57.700 56.287 0.007 0.000 0.938 15 K CB -0.342 32.163 32.500 0.010 0.000 0.718 15 K HN 0.233 nan 8.250 nan 0.000 0.442 16 V N 2.057 121.974 119.914 0.005 0.000 2.287 16 V HA -0.266 3.821 4.120 -0.056 0.000 0.248 16 V C 2.236 178.329 176.094 -0.001 0.000 1.053 16 V CA 1.712 64.013 62.300 0.002 0.000 1.027 16 V CB -0.415 31.410 31.823 0.004 0.000 0.646 16 V HN 0.248 nan 8.190 nan 0.000 0.447 17 I N -0.200 120.368 120.570 -0.002 0.000 2.163 17 I HA -0.275 3.862 4.170 -0.056 0.000 0.243 17 I C 2.527 178.640 176.117 -0.007 0.000 1.085 17 I CA 1.762 63.058 61.300 -0.006 0.000 1.347 17 I CB -0.530 37.465 38.000 -0.008 0.000 1.044 17 I HN 0.358 nan 8.210 nan 0.000 0.408 18 E N 0.653 120.850 120.200 -0.005 0.000 2.147 18 E HA -0.231 4.085 4.350 -0.056 0.000 0.199 18 E C 1.289 177.886 176.600 -0.006 0.000 1.005 18 E CA 1.105 57.502 56.400 -0.006 0.000 0.810 18 E CB 0.051 29.749 29.700 -0.003 0.000 0.736 18 E HN 0.295 nan 8.360 nan 0.000 0.460 19 K N -0.430 119.967 120.400 -0.004 0.000 2.455 19 K HA 0.293 4.580 4.320 -0.056 0.000 0.206 19 K C -0.166 176.431 176.600 -0.005 0.000 1.027 19 K CA -0.088 56.197 56.287 -0.004 0.000 1.113 19 K CB 1.070 33.569 32.500 -0.002 0.000 0.850 19 K HN 0.003 nan 8.250 nan 0.000 0.503 20 A N 1.099 123.915 122.820 -0.006 0.000 2.406 20 A HA 0.133 4.419 4.320 -0.056 0.000 0.243 20 A C 0.473 178.051 177.584 -0.009 0.000 1.082 20 A CA 0.157 52.190 52.037 -0.007 0.000 0.786 20 A CB 0.359 19.354 19.000 -0.009 0.000 1.029 20 A HN 0.106 nan 8.150 nan 0.000 0.495 21 D N -0.651 119.744 120.400 -0.009 0.000 2.470 21 D HA 0.061 4.668 4.640 -0.056 0.000 0.238 21 D C -0.074 176.219 176.300 -0.012 0.000 1.054 21 D CA 0.846 54.841 54.000 -0.009 0.000 0.896 21 D CB 0.120 40.915 40.800 -0.008 0.000 1.118 21 D HN 0.779 nan 8.370 nan 0.000 0.497 22 N N -0.626 118.067 118.700 -0.012 0.000 2.453 22 N HA 0.482 5.189 4.740 -0.056 0.000 0.290 22 N C 0.469 175.969 175.510 -0.017 0.000 1.250 22 N CA -0.576 52.465 53.050 -0.014 0.000 0.815 22 N CB 1.307 39.786 38.487 -0.012 0.000 1.381 22 N HN -0.194 nan 8.380 nan 0.000 0.510 23 A N -0.093 122.714 122.820 -0.021 0.000 1.969 23 A HA 0.080 4.367 4.320 -0.056 0.000 0.218 23 A C 2.078 179.649 177.584 -0.021 0.000 1.169 23 A CA 1.669 53.691 52.037 -0.025 0.000 0.635 23 A CB -1.476 17.504 19.000 -0.033 0.000 0.810 23 A HN 0.830 nan 8.150 nan 0.000 0.445 24 A N -0.487 122.323 122.820 -0.016 0.000 1.902 24 A HA -0.233 4.054 4.320 -0.056 0.000 0.217 24 A C 2.117 179.696 177.584 -0.008 0.000 1.181 24 A CA 1.733 53.764 52.037 -0.011 0.000 0.623 24 A CB -0.561 18.433 19.000 -0.009 0.000 0.818 24 A HN 0.648 nan 8.150 nan 0.000 0.443 25 Q N -0.603 119.192 119.800 -0.008 0.000 2.050 25 Q HA -0.115 4.191 4.340 -0.056 0.000 0.202 25 Q C 2.163 178.159 176.000 -0.007 0.000 0.980 25 Q CA 1.753 57.552 55.803 -0.006 0.000 0.840 25 Q CB -0.338 28.396 28.738 -0.006 0.000 0.898 25 Q HN 0.504 nan 8.270 nan 0.000 0.424 26 V N 1.267 121.174 119.914 -0.011 0.000 2.307 26 V HA -0.256 3.830 4.120 -0.056 0.000 0.245 26 V C 2.269 178.356 176.094 -0.011 0.000 1.045 26 V CA 1.841 64.134 62.300 -0.013 0.000 1.024 26 V CB -0.573 31.238 31.823 -0.019 0.000 0.651 26 V HN 0.330 nan 8.190 nan 0.000 0.449 27 K N 0.395 120.787 120.400 -0.013 0.000 2.032 27 K HA -0.299 3.987 4.320 -0.056 0.000 0.209 27 K C 1.952 178.552 176.600 0.001 0.000 1.048 27 K CA 2.356 58.638 56.287 -0.008 0.000 0.927 27 K CB -0.342 32.151 32.500 -0.011 0.000 0.712 27 K HN 0.548 nan 8.250 nan 0.000 0.441 28 D N -0.140 120.260 120.400 0.000 0.000 2.097 28 D HA -0.140 4.467 4.640 -0.056 0.000 0.195 28 D C 1.720 178.023 176.300 0.006 0.000 0.989 28 D CA 1.663 55.666 54.000 0.004 0.000 0.827 28 D CB -0.061 40.740 40.800 0.003 0.000 0.966 28 D HN 0.336 nan 8.370 nan 0.000 0.456 29 A N 0.006 122.829 122.820 0.004 0.000 1.902 29 A HA -0.069 4.218 4.320 -0.056 0.000 0.217 29 A C 2.425 180.013 177.584 0.007 0.000 1.181 29 A CA 1.135 53.175 52.037 0.005 0.000 0.623 29 A CB -0.881 18.120 19.000 0.002 0.000 0.818 29 A HN 0.375 nan 8.150 nan 0.000 0.443 30 L N -0.735 120.490 121.223 0.005 0.000 2.093 30 L HA -0.148 4.159 4.340 -0.056 0.000 0.208 30 L C 2.779 179.659 176.870 0.017 0.000 1.085 30 L CA 1.639 56.484 54.840 0.008 0.000 0.755 30 L CB -0.787 41.274 42.059 0.004 0.000 0.904 30 L HN 0.345 nan 8.230 nan 0.000 0.435 31 T N -0.338 114.227 114.554 0.019 0.000 2.684 31 T HA -0.215 4.101 4.350 -0.056 0.000 0.267 31 T C 1.901 176.613 174.700 0.020 0.000 1.036 31 T CA 1.401 63.516 62.100 0.024 0.000 1.148 31 T CB -0.099 68.782 68.868 0.021 0.000 0.863 31 T HN 0.293 nan 8.240 nan 0.000 0.436 32 K N 0.598 121.007 120.400 0.016 0.000 2.057 32 K HA 0.050 4.337 4.320 -0.056 0.000 0.207 32 K C 2.418 179.027 176.600 0.016 0.000 1.049 32 K CA 1.186 57.482 56.287 0.015 0.000 0.931 32 K CB -0.236 32.272 32.500 0.014 0.000 0.714 32 K HN 0.337 nan 8.250 nan 0.000 0.440 33 M N 0.388 119.997 119.600 0.015 0.000 2.117 33 M HA -0.171 4.276 4.480 -0.056 0.000 0.262 33 M C 2.465 178.771 176.300 0.009 0.000 1.065 33 M CA 1.603 56.912 55.300 0.015 0.000 1.114 33 M CB -0.417 32.190 32.600 0.011 0.000 1.361 33 M HN 0.231 nan 8.290 nan 0.000 0.408 34 A N 0.498 123.323 122.820 0.009 0.000 1.883 34 A HA -0.102 4.185 4.320 -0.056 0.000 0.217 34 A C 2.378 179.961 177.584 -0.001 0.000 1.186 34 A CA 2.079 54.118 52.037 0.003 0.000 0.624 34 A CB -1.010 18.003 19.000 0.022 0.000 0.822 34 A HN 0.504 nan 8.150 nan 0.000 0.444 35 A N -0.237 122.589 122.820 0.009 0.000 1.877 35 A HA 0.148 4.435 4.320 -0.056 0.000 0.216 35 A C 2.523 180.108 177.584 0.002 0.000 1.186 35 A CA 2.231 54.274 52.037 0.010 0.000 0.620 35 A CB -1.057 17.951 19.000 0.014 0.000 0.822 35 A HN 1.096 nan 8.150 nan 0.000 0.443 36 A N -0.271 122.551 122.820 0.004 0.000 1.902 36 A HA 0.188 4.474 4.320 -0.056 0.000 0.217 36 A C 2.489 180.056 177.584 -0.028 0.000 1.181 36 A CA 2.041 54.079 52.037 0.002 0.000 0.623 36 A CB -0.948 18.066 19.000 0.024 0.000 0.818 36 A HN 1.035 nan 8.150 nan 0.000 0.443 37 A N -0.189 122.614 122.820 -0.029 0.000 1.898 37 A HA 0.216 4.503 4.320 -0.056 0.000 0.216 37 A C 2.484 179.950 177.584 -0.197 0.000 1.181 37 A CA 1.897 53.887 52.037 -0.079 0.000 0.620 37 A CB -0.946 18.045 19.000 -0.015 0.000 0.819 37 A HN 1.011 nan 8.150 nan 0.000 0.442 38 A N -0.163 122.611 122.820 -0.077 0.000 1.933 38 A HA -0.190 4.096 4.320 -0.056 0.000 0.218 38 A C 1.829 179.439 177.584 0.043 0.000 1.175 38 A CA 2.119 54.179 52.037 0.039 0.000 0.628 38 A CB -0.663 18.383 19.000 0.077 0.000 0.814 38 A HN 0.526 nan 8.150 nan 0.000 0.444 39 D N -0.521 119.867 120.400 -0.021 0.000 2.178 39 D HA 0.049 4.656 4.640 -0.056 0.000 0.202 39 D C 1.874 178.128 176.300 -0.077 0.000 0.974 39 D CA 1.257 55.242 54.000 -0.025 0.000 0.841 39 D CB -0.110 40.681 40.800 -0.015 0.000 0.953 39 D HN 0.349 nan 8.370 nan 0.000 0.478 40 A N -0.485 122.207 122.820 -0.213 0.000 2.123 40 A HA -0.051 4.236 4.320 -0.056 0.000 0.214 40 A C 1.834 179.059 177.584 -0.599 0.000 1.152 40 A CA 0.230 52.038 52.037 -0.382 0.000 0.728 40 A CB -0.977 17.727 19.000 -0.492 0.000 0.814 40 A HN 0.434 nan 8.150 nan 0.000 0.464 41 W N 2.116 122.980 121.300 -0.728 0.000 2.321 41 W HA -0.244 4.403 4.660 -0.022 0.000 0.306 41 W C 2.296 178.723 176.519 -0.154 0.000 1.217 41 W CA 2.056 59.105 57.345 -0.493 0.000 1.257 41 W CB -0.711 28.621 29.460 -0.214 0.000 1.145 41 W HN 0.486 nan 8.180 nan 0.000 0.509 42 S N -0.573 115.176 115.700 0.081 0.000 2.593 42 S HA 0.423 4.860 4.470 -0.056 0.000 0.217 42 S C 0.801 175.442 174.600 0.069 0.000 0.966 42 S CA 0.145 58.358 58.200 0.022 0.000 0.914 42 S CB -0.558 62.617 63.200 -0.043 0.000 0.776 42 S HN 0.205 nan 8.310 nan 0.000 0.523 43 A N 1.611 124.507 122.820 0.127 0.000 2.371 43 A HA 0.553 4.840 4.320 -0.056 0.000 0.257 43 A C 0.257 177.921 177.584 0.133 0.000 1.089 43 A CA -0.283 51.834 52.037 0.133 0.000 0.794 43 A CB 0.146 19.241 19.000 0.159 0.000 1.029 43 A HN 0.314 nan 8.150 nan 0.000 0.488 44 T N 5.180 119.737 114.554 0.005 0.000 2.743 44 T HA 0.513 4.830 4.350 -0.056 0.000 0.292 44 T C -2.383 172.225 174.700 -0.153 0.000 0.972 44 T CA -0.730 61.296 62.100 -0.124 0.000 0.967 44 T CB 0.867 69.679 68.868 -0.093 0.000 0.926 44 T HN 0.603 nan 8.240 nan 0.000 0.459 45 P HA 0.268 nan 4.420 nan 0.000 0.274 45 P C -2.219 175.004 177.300 -0.129 0.000 1.231 45 P CA -1.722 61.255 63.100 -0.205 0.000 0.790 45 P CB 0.711 32.183 31.700 -0.379 0.000 0.951 46 P HA -0.183 nan 4.420 nan 0.000 0.216 46 P C 1.282 178.569 177.300 -0.022 0.000 1.157 46 P CA 1.955 65.042 63.100 -0.021 0.000 0.880 46 P CB -0.039 31.665 31.700 0.007 0.000 0.791 47 K N -1.239 119.157 120.400 -0.007 0.000 2.442 47 K HA 0.031 4.318 4.320 -0.056 0.000 0.198 47 K C 1.357 177.955 176.600 -0.002 0.000 1.042 47 K CA 0.772 57.072 56.287 0.023 0.000 0.958 47 K CB -0.334 32.219 32.500 0.088 0.000 0.766 47 K HN 0.169 nan 8.250 nan 0.000 0.474 48 L N -0.572 120.603 121.223 -0.081 0.000 2.959 48 L HA 0.180 4.486 4.340 -0.056 0.000 0.259 48 L C 1.019 177.829 176.870 -0.100 0.000 1.185 48 L CA -0.066 54.705 54.840 -0.115 0.000 0.998 48 L CB 0.274 42.171 42.059 -0.270 0.000 1.337 48 L HN 0.107 nan 8.230 nan 0.000 0.555 49 E N 0.756 120.913 120.200 -0.071 0.000 2.160 49 E HA -0.210 4.107 4.350 -0.056 0.000 0.195 49 E C 0.736 177.314 176.600 -0.036 0.000 0.991 49 E CA 1.200 57.568 56.400 -0.053 0.000 0.810 49 E CB 0.207 29.886 29.700 -0.035 0.000 0.742 49 E HN 0.436 nan 8.360 nan 0.000 0.466 50 D N 0.197 120.582 120.400 -0.025 0.000 2.340 50 D HA 0.004 4.611 4.640 -0.056 0.000 0.220 50 D C 0.057 176.350 176.300 -0.012 0.000 1.039 50 D CA 0.480 54.471 54.000 -0.014 0.000 0.866 50 D CB 0.321 41.118 40.800 -0.004 0.000 0.913 50 D HN -0.057 nan 8.370 nan 0.000 0.523 51 K N 0.634 121.021 120.400 -0.022 0.000 2.098 51 K HA 0.248 4.535 4.320 -0.056 0.000 0.258 51 K C 0.193 176.783 176.600 -0.017 0.000 0.973 51 K CA -0.489 55.789 56.287 -0.015 0.000 0.898 51 K CB 1.898 34.386 32.500 -0.020 0.000 1.057 51 K HN -0.144 nan 8.250 nan 0.000 0.447 52 S N 1.673 117.373 115.700 -0.001 0.000 2.576 52 S HA 0.135 4.571 4.470 -0.056 0.000 0.276 52 S C -1.622 172.978 174.600 -0.000 0.000 1.339 52 S CA -1.033 57.169 58.200 0.002 0.000 1.039 52 S CB 0.435 63.645 63.200 0.017 0.000 0.902 52 S HN 0.237 nan 8.310 nan 0.000 0.516 53 P HA 0.012 nan 4.420 nan 0.000 0.225 53 P C 0.276 177.561 177.300 -0.025 0.000 1.148 53 P CA 0.894 63.975 63.100 -0.031 0.000 0.779 53 P CB 0.085 31.759 31.700 -0.042 0.000 0.780 54 D N -1.270 119.152 120.400 0.037 0.000 2.363 54 D HA 0.013 4.620 4.640 -0.056 0.000 0.214 54 D C 0.135 176.579 176.300 0.240 0.000 1.093 54 D CA -0.063 54.024 54.000 0.146 0.000 0.837 54 D CB -0.119 40.755 40.800 0.124 0.000 0.948 54 D HN 0.030 nan 8.370 nan 0.000 0.507 55 S N -0.461 115.331 115.700 0.153 0.000 2.576 55 S HA 0.140 4.577 4.470 -0.056 0.000 0.272 55 S C -1.494 173.230 174.600 0.206 0.000 1.352 55 S CA -0.884 57.394 58.200 0.131 0.000 1.021 55 S CB 1.309 64.552 63.200 0.071 0.000 0.887 55 S HN -0.114 nan 8.310 nan 0.000 0.542 56 P HA -0.106 nan 4.420 nan 0.000 0.216 56 P C 1.069 178.476 177.300 0.177 0.000 1.153 56 P CA 1.391 64.557 63.100 0.110 0.000 0.858 56 P CB -0.029 31.710 31.700 0.064 0.000 0.789 57 E N -1.321 118.969 120.200 0.151 0.000 2.051 57 E HA -0.133 4.184 4.350 -0.056 0.000 0.192 57 E C 2.003 178.633 176.600 0.050 0.000 0.991 57 E CA 1.260 57.747 56.400 0.144 0.000 0.799 57 E CB -0.777 28.986 29.700 0.105 0.000 0.748 57 E HN 0.140 nan 8.360 nan 0.000 0.449 58 M N -0.047 119.585 119.600 0.053 0.000 2.254 58 M HA -0.081 4.366 4.480 -0.056 0.000 0.265 58 M C 1.984 178.363 176.300 0.131 0.000 1.066 58 M CA 1.438 56.765 55.300 0.045 0.000 1.123 58 M CB -0.836 31.757 32.600 -0.011 0.000 1.388 58 M HN 0.263 nan 8.290 nan 0.000 0.425 59 H N -0.502 118.635 119.070 0.112 0.000 2.321 59 H HA -0.170 4.353 4.556 -0.056 0.000 0.300 59 H C 1.677 177.126 175.328 0.202 0.000 1.087 59 H CA 2.069 58.199 56.048 0.136 0.000 1.319 59 H CB -0.189 29.623 29.762 0.084 0.000 1.379 59 H HN 0.367 nan 8.280 nan 0.000 0.501 60 D N 0.095 120.687 120.400 0.321 0.000 2.097 60 D HA -0.172 4.435 4.640 -0.056 0.000 0.195 60 D C 2.159 178.665 176.300 0.344 0.000 0.989 60 D CA 0.716 54.903 54.000 0.312 0.000 0.827 60 D CB -0.355 40.652 40.800 0.346 0.000 0.966 60 D HN 0.140 nan 8.370 nan 0.000 0.456 61 F N 1.145 121.138 119.950 0.071 0.000 2.102 61 F HA -0.057 4.434 4.527 -0.059 0.000 0.298 61 F C 2.357 178.289 175.800 0.219 0.000 1.105 61 F CA 1.507 59.506 58.000 -0.002 0.000 1.239 61 F CB -0.112 38.738 39.000 -0.249 0.000 0.991 61 F HN -0.140 nan 8.300 nan 0.000 0.474 62 R N -1.122 119.619 120.500 0.402 0.000 2.115 62 R HA -0.193 4.114 4.340 -0.056 0.000 0.230 62 R C 2.391 179.010 176.300 0.532 0.000 1.111 62 R CA 1.281 57.693 56.100 0.520 0.000 0.976 62 R CB -0.864 29.668 30.300 0.387 0.000 0.870 62 R HN 0.452 nan 8.270 nan 0.000 0.445 63 H N 0.106 119.370 119.070 0.324 0.000 2.387 63 H HA -0.059 4.463 4.556 -0.057 0.000 0.299 63 H C 1.917 177.388 175.328 0.239 0.000 1.090 63 H CA 1.709 57.968 56.048 0.353 0.000 1.332 63 H CB 0.049 29.988 29.762 0.294 0.000 1.386 63 H HN 0.291 nan 8.280 nan 0.000 0.516 64 G N -0.259 108.629 108.800 0.146 0.000 2.418 64 G HA2 -0.246 3.681 3.960 -0.056 0.000 0.217 64 G HA3 -0.246 3.681 3.960 -0.056 0.000 0.217 64 G C 1.643 176.355 174.900 -0.313 0.000 1.158 64 G CA 0.545 45.569 45.100 -0.128 0.000 0.771 64 G HN 0.368 nan 8.290 nan 0.000 0.545 65 F N -1.097 118.696 119.950 -0.262 0.000 2.186 65 F HA 0.042 4.535 4.527 -0.056 0.000 0.299 65 F C 2.381 177.791 175.800 -0.649 0.000 1.090 65 F CA 0.810 58.526 58.000 -0.474 0.000 1.307 65 F CB -0.157 38.505 39.000 -0.562 0.000 1.019 65 F HN 0.264 nan 8.300 nan 0.000 0.489 66 W N 1.281 122.266 121.300 -0.526 0.000 2.338 66 W HA -0.234 4.403 4.660 -0.038 0.000 0.304 66 W C 2.036 178.330 176.519 -0.375 0.000 1.212 66 W CA 1.432 58.470 57.345 -0.511 0.000 1.264 66 W CB -0.479 28.904 29.460 -0.127 0.000 1.142 66 W HN -0.104 nan 8.180 nan 0.000 0.512 67 I N 0.353 120.673 120.570 -0.417 0.000 2.142 67 I HA -0.266 3.870 4.170 -0.056 0.000 0.240 67 I C 2.423 178.317 176.117 -0.372 0.000 1.078 67 I CA 1.421 62.430 61.300 -0.485 0.000 1.343 67 I CB -1.808 36.024 38.000 -0.280 0.000 1.046 67 I HN 0.091 nan 8.210 nan 0.000 0.405 68 L N 1.012 122.059 121.223 -0.293 0.000 2.012 68 L HA -0.181 4.126 4.340 -0.056 0.000 0.210 68 L C 2.423 179.170 176.870 -0.204 0.000 1.073 68 L CA 1.790 56.497 54.840 -0.221 0.000 0.748 68 L CB -0.521 41.428 42.059 -0.184 0.000 0.891 68 L HN 0.096 nan 8.230 nan 0.000 0.431 69 I N -0.655 119.753 120.570 -0.270 0.000 2.226 69 I HA -0.242 3.895 4.170 -0.056 0.000 0.245 69 I C 2.464 178.467 176.117 -0.191 0.000 1.100 69 I CA 1.381 62.533 61.300 -0.248 0.000 1.374 69 I CB -1.058 36.705 38.000 -0.396 0.000 1.057 69 I HN 0.432 nan 8.210 nan 0.000 0.413 70 G N -0.245 108.381 108.800 -0.290 0.000 2.418 70 G HA2 -0.250 3.676 3.960 -0.056 0.000 0.217 70 G HA3 -0.250 3.676 3.960 -0.056 0.000 0.217 70 G C 1.582 176.405 174.900 -0.127 0.000 1.158 70 G CA 0.448 45.413 45.100 -0.225 0.000 0.771 70 G HN 0.390 nan 8.290 nan 0.000 0.545 71 Q N -0.324 119.378 119.800 -0.165 0.000 2.079 71 Q HA 0.019 4.325 4.340 -0.056 0.000 0.200 71 Q C 2.615 178.575 176.000 -0.067 0.000 0.974 71 Q CA 0.965 56.699 55.803 -0.116 0.000 0.840 71 Q CB -0.178 28.482 28.738 -0.129 0.000 0.898 71 Q HN 0.539 nan 8.270 nan 0.000 0.430 72 I N -0.226 120.311 120.570 -0.055 0.000 2.226 72 I HA -0.300 3.837 4.170 -0.056 0.000 0.245 72 I C 2.374 178.508 176.117 0.030 0.000 1.100 72 I CA 1.299 62.588 61.300 -0.018 0.000 1.374 72 I CB -0.309 37.680 38.000 -0.019 0.000 1.057 72 I HN 0.274 nan 8.210 nan 0.000 0.413 73 H N 1.412 120.443 119.070 -0.065 0.000 2.319 73 H HA -0.207 4.319 4.556 -0.050 0.000 0.299 73 H C 1.758 177.079 175.328 -0.011 0.000 1.092 73 H CA 2.082 58.106 56.048 -0.039 0.000 1.302 73 H CB -0.208 29.519 29.762 -0.059 0.000 1.373 73 H HN 0.242 nan 8.280 nan 0.000 0.497 74 D N -0.077 120.256 120.400 -0.111 0.000 2.144 74 D HA -0.082 4.524 4.640 -0.056 0.000 0.200 74 D C 2.247 178.509 176.300 -0.064 0.000 0.978 74 D CA 1.346 55.266 54.000 -0.133 0.000 0.833 74 D CB -0.660 40.088 40.800 -0.087 0.000 0.961 74 D HN 0.534 nan 8.370 nan 0.000 0.470 75 A N 0.710 123.501 122.820 -0.049 0.000 1.902 75 A HA -0.136 4.151 4.320 -0.056 0.000 0.217 75 A C 2.120 179.683 177.584 -0.035 0.000 1.181 75 A CA 0.994 53.009 52.037 -0.037 0.000 0.623 75 A CB -0.732 18.248 19.000 -0.033 0.000 0.818 75 A HN 0.242 nan 8.150 nan 0.000 0.443 76 L N -0.670 120.536 121.223 -0.028 0.000 2.046 76 L HA -0.167 4.140 4.340 -0.056 0.000 0.208 76 L C 2.295 179.150 176.870 -0.026 0.000 1.077 76 L CA 2.836 57.667 54.840 -0.015 0.000 0.747 76 L CB -0.988 41.086 42.059 0.026 0.000 0.896 76 L HN 0.634 nan 8.230 nan 0.000 0.432 77 H N -0.608 118.365 119.070 -0.161 0.000 2.289 77 H HA -0.196 4.327 4.556 -0.054 0.000 0.296 77 H C 2.108 177.380 175.328 -0.093 0.000 1.091 77 H CA 2.545 58.502 56.048 -0.152 0.000 1.274 77 H CB -0.345 29.284 29.762 -0.222 0.000 1.364 77 H HN 0.386 nan 8.280 nan 0.000 0.490 78 L N -0.393 120.735 121.223 -0.157 0.000 2.042 78 L HA -0.212 4.094 4.340 -0.056 0.000 0.210 78 L C 2.877 179.651 176.870 -0.160 0.000 1.076 78 L CA 1.163 55.895 54.840 -0.180 0.000 0.749 78 L CB -0.798 41.213 42.059 -0.080 0.000 0.893 78 L HN 0.461 nan 8.230 nan 0.000 0.432 79 A N -0.126 122.629 122.820 -0.107 0.000 1.902 79 A HA -0.229 4.058 4.320 -0.056 0.000 0.217 79 A C 2.078 179.608 177.584 -0.090 0.000 1.181 79 A CA 1.854 53.844 52.037 -0.079 0.000 0.623 79 A CB -0.733 18.239 19.000 -0.047 0.000 0.818 79 A HN 0.486 nan 8.150 nan 0.000 0.443 80 N N -0.409 118.225 118.700 -0.110 0.000 2.205 80 N HA -0.126 4.581 4.740 -0.056 0.000 0.186 80 N C 0.652 176.082 175.510 -0.133 0.000 1.015 80 N CA 1.138 54.128 53.050 -0.101 0.000 0.862 80 N CB -0.041 38.401 38.487 -0.076 0.000 0.986 80 N HN 0.404 nan 8.380 nan 0.000 0.429 81 E N -0.279 119.795 120.200 -0.211 0.000 2.465 81 E HA 0.092 4.408 4.350 -0.056 0.000 0.191 81 E C 1.044 177.574 176.600 -0.117 0.000 1.053 81 E CA -0.050 56.237 56.400 -0.188 0.000 0.869 81 E CB 0.053 29.580 29.700 -0.289 0.000 0.977 81 E HN 0.405 nan 8.360 nan 0.000 0.483 82 G N 1.803 110.546 108.800 -0.096 0.000 2.143 82 G HA2 -0.280 3.647 3.960 -0.056 0.000 0.249 82 G HA3 -0.280 3.647 3.960 -0.056 0.000 0.249 82 G C 0.337 175.200 174.900 -0.061 0.000 0.981 82 G CA 0.060 45.121 45.100 -0.065 0.000 0.665 82 G HN 0.044 nan 8.290 nan 0.000 0.528 83 K N 1.307 121.661 120.400 -0.077 0.000 2.187 83 K HA 0.587 4.874 4.320 -0.056 0.000 0.242 83 K C 1.663 178.231 176.600 -0.052 0.000 1.179 83 K CA -0.094 56.154 56.287 -0.064 0.000 1.097 83 K CB 0.382 32.835 32.500 -0.078 0.000 1.634 83 K HN 0.192 nan 8.250 nan 0.000 0.335 84 V N 1.453 121.343 119.914 -0.041 0.000 2.244 84 V HA -0.257 3.830 4.120 -0.056 0.000 0.244 84 V C 1.998 178.074 176.094 -0.030 0.000 1.042 84 V CA 1.384 63.664 62.300 -0.034 0.000 1.006 84 V CB -0.192 31.615 31.823 -0.027 0.000 0.641 84 V HN 0.541 nan 8.190 nan 0.000 0.446 85 K N 0.603 120.987 120.400 -0.026 0.000 2.063 85 K HA -0.181 4.106 4.320 -0.056 0.000 0.208 85 K C 2.101 178.687 176.600 -0.025 0.000 1.048 85 K CA 1.617 57.890 56.287 -0.023 0.000 0.928 85 K CB -0.530 31.958 32.500 -0.020 0.000 0.713 85 K HN 0.721 nan 8.250 nan 0.000 0.442 86 E N 0.783 120.965 120.200 -0.029 0.000 2.152 86 E HA -0.086 4.231 4.350 -0.056 0.000 0.192 86 E C 1.952 178.533 176.600 -0.032 0.000 0.983 86 E CA 1.027 57.410 56.400 -0.029 0.000 0.818 86 E CB -0.429 29.253 29.700 -0.030 0.000 0.758 86 E HN 0.173 nan 8.360 nan 0.000 0.467 87 A N 1.639 124.437 122.820 -0.036 0.000 1.930 87 A HA -0.204 4.083 4.320 -0.056 0.000 0.217 87 A C 2.247 179.813 177.584 -0.030 0.000 1.175 87 A CA 1.528 53.543 52.037 -0.036 0.000 0.627 87 A CB -0.519 18.456 19.000 -0.040 0.000 0.815 87 A HN 0.255 nan 8.150 nan 0.000 0.443 88 Q N -0.730 119.055 119.800 -0.026 0.000 2.119 88 Q HA -0.077 4.229 4.340 -0.056 0.000 0.201 88 Q C 2.378 178.364 176.000 -0.022 0.000 0.972 88 Q CA 1.251 57.041 55.803 -0.022 0.000 0.847 88 Q CB -0.343 28.383 28.738 -0.019 0.000 0.903 88 Q HN 0.693 nan 8.270 nan 0.000 0.433 89 A N 0.937 123.743 122.820 -0.024 0.000 1.930 89 A HA -0.056 4.231 4.320 -0.056 0.000 0.217 89 A C 2.253 179.821 177.584 -0.028 0.000 1.175 89 A CA 1.398 53.421 52.037 -0.024 0.000 0.627 89 A CB -0.578 18.409 19.000 -0.023 0.000 0.815 89 A HN 0.382 nan 8.150 nan 0.000 0.443 90 A N -0.076 122.726 122.820 -0.030 0.000 1.898 90 A HA 0.207 4.494 4.320 -0.056 0.000 0.216 90 A C 2.475 180.036 177.584 -0.038 0.000 1.181 90 A CA 1.877 53.893 52.037 -0.036 0.000 0.620 90 A CB -0.919 18.059 19.000 -0.037 0.000 0.819 90 A HN 0.982 nan 8.150 nan 0.000 0.442 91 A N -0.668 122.133 122.820 -0.032 0.000 1.930 91 A HA -0.134 4.152 4.320 -0.056 0.000 0.217 91 A C 1.991 179.557 177.584 -0.030 0.000 1.175 91 A CA 1.680 53.699 52.037 -0.030 0.000 0.627 91 A CB -0.424 18.562 19.000 -0.023 0.000 0.815 91 A HN 0.418 nan 8.150 nan 0.000 0.443 92 E N -0.379 119.804 120.200 -0.027 0.000 2.058 92 E HA -0.252 4.065 4.350 -0.056 0.000 0.194 92 E C 2.131 178.711 176.600 -0.032 0.000 0.997 92 E CA 1.686 58.071 56.400 -0.025 0.000 0.801 92 E CB -0.307 29.380 29.700 -0.022 0.000 0.746 92 E HN 0.821 nan 8.360 nan 0.000 0.450 93 Q N 0.217 119.995 119.800 -0.036 0.000 2.172 93 Q HA -0.126 4.181 4.340 -0.056 0.000 0.200 93 Q C 2.195 178.163 176.000 -0.054 0.000 0.964 93 Q CA 0.954 56.732 55.803 -0.042 0.000 0.855 93 Q CB -0.023 28.690 28.738 -0.041 0.000 0.918 93 Q HN 0.226 nan 8.270 nan 0.000 0.444 94 L N -1.469 119.719 121.223 -0.060 0.000 2.551 94 L HA 0.051 4.358 4.340 -0.056 0.000 0.228 94 L C 1.506 178.326 176.870 -0.084 0.000 1.153 94 L CA 1.199 55.993 54.840 -0.078 0.000 0.851 94 L CB -0.283 41.727 42.059 -0.081 0.000 0.959 94 L HN -0.089 nan 8.230 nan 0.000 0.451 95 K N 0.740 121.101 120.400 -0.065 0.000 2.152 95 K HA -0.170 4.116 4.320 -0.056 0.000 0.206 95 K C 2.171 178.722 176.600 -0.082 0.000 1.048 95 K CA 1.928 58.176 56.287 -0.064 0.000 0.933 95 K CB -0.591 31.886 32.500 -0.038 0.000 0.721 95 K HN 0.756 nan 8.250 nan 0.000 0.447 96 T N -1.304 113.206 114.554 -0.074 0.000 2.759 96 T HA -0.170 4.147 4.350 -0.056 0.000 0.269 96 T C 2.001 176.638 174.700 -0.106 0.000 1.042 96 T CA 1.964 64.019 62.100 -0.075 0.000 1.140 96 T CB -0.717 68.115 68.868 -0.059 0.000 0.864 96 T HN 0.069 nan 8.240 nan 0.000 0.455 97 T N 1.363 115.841 114.554 -0.127 0.000 2.777 97 T HA -0.084 4.232 4.350 -0.056 0.000 0.266 97 T C 2.391 176.941 174.700 -0.249 0.000 1.040 97 T CA 1.309 63.308 62.100 -0.168 0.000 1.141 97 T CB -0.943 67.820 68.868 -0.175 0.000 0.868 97 T HN 0.577 nan 8.240 nan 0.000 0.444 98 C N 1.970 121.111 119.300 -0.264 0.000 2.413 98 C HA -0.120 4.307 4.460 -0.056 0.000 0.277 98 C C 2.649 177.305 174.990 -0.557 0.000 1.228 98 C CA 0.736 59.494 59.018 -0.433 0.000 1.731 98 C CB -1.596 25.978 27.740 -0.277 0.000 2.042 98 C HN 0.652 nan 8.230 nan 0.000 0.468 99 N N 1.385 119.927 118.700 -0.263 0.000 2.120 99 N HA -0.090 4.617 4.740 -0.056 0.000 0.188 99 N C 1.908 177.353 175.510 -0.108 0.000 1.024 99 N CA 1.292 54.264 53.050 -0.129 0.000 0.852 99 N CB -0.274 38.182 38.487 -0.051 0.000 1.003 99 N HN 0.547 nan 8.380 nan 0.000 0.424 100 A N 0.533 123.278 122.820 -0.124 0.000 1.902 100 A HA -0.204 4.083 4.320 -0.056 0.000 0.217 100 A C 2.512 180.044 177.584 -0.086 0.000 1.181 100 A CA 1.317 53.301 52.037 -0.088 0.000 0.623 100 A CB -1.214 17.740 19.000 -0.077 0.000 0.818 100 A HN 0.574 nan 8.150 nan 0.000 0.443 101 C N -0.751 118.473 119.300 -0.126 0.000 2.446 101 C HA -0.079 4.348 4.460 -0.056 0.000 0.277 101 C C 2.534 177.589 174.990 0.108 0.000 1.275 101 C CA 1.328 60.333 59.018 -0.022 0.000 1.727 101 C CB -1.640 26.002 27.740 -0.164 0.000 2.010 101 C HN 0.741 nan 8.230 nan 0.000 0.486 102 H N -0.380 118.700 119.070 0.017 0.000 2.319 102 H HA -0.211 4.311 4.556 -0.056 0.000 0.299 102 H C 2.389 177.715 175.328 -0.005 0.000 1.092 102 H CA 1.833 57.903 56.048 0.037 0.000 1.302 102 H CB -0.260 29.514 29.762 0.021 0.000 1.373 102 H HN 0.578 nan 8.280 nan 0.000 0.497 103 Q N 0.936 120.785 119.800 0.083 0.000 2.133 103 Q HA -0.221 4.086 4.340 -0.056 0.000 0.208 103 Q C 1.778 177.729 176.000 -0.082 0.000 0.991 103 Q CA 1.962 57.762 55.803 -0.005 0.000 0.867 103 Q CB 0.157 28.875 28.738 -0.034 0.000 0.911 103 Q HN 0.436 nan 8.270 nan 0.000 0.417 104 K N -1.838 118.438 120.400 -0.207 0.000 2.168 104 K HA -0.020 4.267 4.320 -0.056 0.000 0.201 104 K C 1.104 177.441 176.600 -0.438 0.000 1.049 104 K CA 0.912 56.903 56.287 -0.494 0.000 0.974 104 K CB 0.365 32.245 32.500 -1.033 0.000 0.792 104 K HN 0.271 nan 8.250 nan 0.000 0.463 105 Y N -0.199 120.190 120.300 0.149 0.000 2.471 105 Y HA 0.236 4.754 4.550 -0.053 0.000 0.249 105 Y C 1.019 177.003 175.900 0.141 0.000 1.116 105 Y CA -0.809 57.385 58.100 0.157 0.000 1.240 105 Y CB 0.710 39.335 38.460 0.276 0.000 1.251 105 Y HN -0.130 nan 8.280 nan 0.000 0.527 106 R N 0.000 120.646 120.500 0.243 0.000 2.786 106 R HA 0.000 4.307 4.340 -0.056 0.000 0.208 106 R CA 0.000 56.182 56.100 0.137 0.000 0.921 106 R CB 0.000 30.314 30.300 0.024 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535