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 3kir_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.626 174.700 -0.124 0.000 1.109 3 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 3 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 4 A N 0.146 122.852 122.820 -0.190 0.000 1.485 4 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 4 A C 0.694 177.994 177.584 -0.473 0.000 0.519 4 A CA 1.413 53.215 52.037 -0.392 0.000 1.115 4 A CB -2.500 16.145 19.000 -0.590 0.000 1.457 4 A HN 1.495 nan 8.150 nan 0.000 0.718 5 Y N 0.807 121.092 120.300 -0.024 0.000 2.658 5 Y HA 0.377 4.927 4.550 -0.000 0.000 0.276 5 Y C 1.141 177.036 175.900 -0.007 0.000 1.167 5 Y CA 0.242 58.332 58.100 -0.017 0.000 1.230 5 Y CB 0.498 38.940 38.460 -0.029 0.000 1.144 5 Y HN 0.394 nan 8.280 nan 0.000 0.529 6 D N -1.152 119.269 120.400 0.035 0.000 2.441 6 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 6 D C 1.817 178.108 176.300 -0.015 0.000 1.102 6 D CA 0.491 54.492 54.000 0.002 0.000 0.840 6 D CB 0.758 41.524 40.800 -0.057 0.000 0.990 6 D HN 0.209 nan 8.370 nan 0.000 0.505 7 V N 0.824 120.739 119.914 0.003 0.000 2.379 7 V HA -0.014 4.106 4.120 -0.000 0.000 0.243 7 V C 0.909 177.050 176.094 0.078 0.000 1.035 7 V CA 0.683 63.008 62.300 0.041 0.000 1.035 7 V CB 0.171 31.995 31.823 0.003 0.000 0.673 7 V HN 0.011 nan 8.190 nan 0.000 0.457 8 I N 0.681 121.290 120.570 0.064 0.000 2.352 8 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 8 I C 0.800 177.027 176.117 0.184 0.000 1.036 8 I CA 0.604 61.961 61.300 0.095 0.000 1.336 8 I CB 0.969 38.992 38.000 0.038 0.000 1.407 8 I HN 0.038 nan 8.210 nan 0.000 0.497 9 L N 5.023 126.391 121.223 0.241 0.000 2.265 9 L HA 0.537 4.877 4.340 -0.000 0.000 0.195 9 L C 1.029 178.068 176.870 0.282 0.000 1.083 9 L CA 0.330 55.311 54.840 0.235 0.000 0.798 9 L CB -0.363 41.832 42.059 0.227 0.000 0.989 9 L HN 0.704 nan 8.230 nan 0.000 0.472 10 A N -0.831 122.221 122.820 0.387 0.000 2.535 10 A HA 0.821 5.141 4.320 -0.000 0.000 0.296 10 A C -2.730 175.110 177.584 0.427 0.000 1.248 10 A CA -0.867 51.406 52.037 0.395 0.000 0.686 10 A CB 0.952 20.185 19.000 0.388 0.000 1.315 10 A HN -0.084 nan 8.150 nan 0.000 0.460 11 P HA 0.494 nan 4.420 nan 0.000 0.291 11 P C 0.984 178.229 177.300 -0.092 0.000 1.304 11 P CA 0.310 63.453 63.100 0.072 0.000 0.929 11 P CB 1.437 33.187 31.700 0.082 0.000 1.317 12 V N -0.578 119.141 119.914 -0.325 0.000 2.282 12 V HA -0.293 3.827 4.120 -0.000 0.000 0.241 12 V C 1.451 177.398 176.094 -0.246 0.000 1.005 12 V CA 1.807 63.848 62.300 -0.433 0.000 1.033 12 V CB -2.384 29.166 31.823 -0.454 0.000 0.677 12 V HN 0.582 nan 8.190 nan 0.000 0.494 13 L N 0.498 121.613 121.223 -0.180 0.000 3.471 13 L HA -0.094 4.246 4.340 -0.000 0.000 0.454 13 L C -0.064 176.635 176.870 -0.285 0.000 1.286 13 L CA 0.324 55.124 54.840 -0.066 0.000 0.872 13 L CB -1.987 40.151 42.059 0.131 0.000 1.842 13 L HN 1.187 nan 8.230 nan 0.000 0.801 14 S N -3.245 111.983 115.700 -0.786 0.000 2.533 14 S HA 0.508 4.978 4.470 -0.000 0.000 0.271 14 S C 0.478 174.573 174.600 -0.842 0.000 1.143 14 S CA -0.400 57.450 58.200 -0.584 0.000 0.891 14 S CB 2.320 65.321 63.200 -0.333 0.000 1.105 14 S HN 0.212 nan 8.310 nan 0.000 0.468 15 E N 2.112 122.068 120.200 -0.407 0.000 2.149 15 E HA -0.299 4.051 4.350 -0.000 0.000 0.215 15 E C 1.702 178.139 176.600 -0.271 0.000 1.055 15 E CA 2.484 58.763 56.400 -0.202 0.000 0.870 15 E CB -0.205 29.451 29.700 -0.075 0.000 0.764 15 E HN 0.745 nan 8.360 nan 0.000 0.463 16 K N -0.814 119.416 120.400 -0.283 0.000 2.097 16 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 16 K C 2.025 178.406 176.600 -0.366 0.000 1.049 16 K CA 1.310 57.441 56.287 -0.261 0.000 0.933 16 K CB -0.264 32.107 32.500 -0.216 0.000 0.717 16 K HN 0.215 nan 8.250 nan 0.000 0.442 17 A N 0.493 122.993 122.820 -0.534 0.000 1.877 17 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 17 A C 1.901 179.002 177.584 -0.805 0.000 1.186 17 A CA 1.387 53.032 52.037 -0.653 0.000 0.620 17 A CB -0.893 17.675 19.000 -0.719 0.000 0.822 17 A HN 0.392 nan 8.150 nan 0.000 0.443 18 Y N -0.006 119.920 120.300 -0.623 0.000 2.128 18 Y HA -0.127 4.423 4.550 -0.000 0.000 0.284 18 Y C 2.943 178.550 175.900 -0.488 0.000 1.154 18 Y CA 0.254 57.955 58.100 -0.665 0.000 1.149 18 Y CB -1.445 36.939 38.460 -0.127 0.000 0.976 18 Y HN 0.309 nan 8.280 nan 0.000 0.505 19 A N 0.282 123.015 122.820 -0.145 0.000 2.093 19 A HA -0.191 4.129 4.320 -0.000 0.000 0.222 19 A C 2.512 179.996 177.584 -0.166 0.000 1.162 19 A CA 1.884 53.853 52.037 -0.112 0.000 0.655 19 A CB -1.396 17.539 19.000 -0.108 0.000 0.805 19 A HN 0.512 nan 8.150 nan 0.000 0.461 20 G N -2.624 105.984 108.800 -0.320 0.000 2.880 20 G HA2 0.132 4.092 3.960 -0.000 0.000 0.209 20 G HA3 0.132 4.092 3.960 -0.000 0.000 0.209 20 G C 1.161 175.907 174.900 -0.256 0.000 1.157 20 G CA 0.230 45.160 45.100 -0.283 0.000 0.779 20 G HN 0.531 nan 8.290 nan 0.000 0.539 21 F N 1.501 121.290 119.950 -0.267 0.000 2.269 21 F HA -0.066 4.461 4.527 -0.000 0.000 0.301 21 F C 2.964 178.626 175.800 -0.229 0.000 1.082 21 F CA 0.173 57.941 58.000 -0.387 0.000 1.360 21 F CB 0.181 39.006 39.000 -0.291 0.000 1.041 21 F HN 0.260 nan 8.300 nan 0.000 0.512 22 A N 0.334 123.180 122.820 0.043 0.000 1.837 22 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 22 A C 1.072 178.668 177.584 0.020 0.000 1.210 22 A CA 1.306 53.358 52.037 0.025 0.000 0.632 22 A CB -0.838 18.166 19.000 0.006 0.000 0.843 22 A HN 0.288 nan 8.150 nan 0.000 0.448 23 E N -1.337 118.865 120.200 0.003 0.000 2.376 23 E HA 0.432 4.782 4.350 -0.000 0.000 0.254 23 E C 0.797 177.426 176.600 0.048 0.000 1.213 23 E CA 0.338 56.752 56.400 0.023 0.000 0.945 23 E CB 0.137 29.842 29.700 0.009 0.000 1.057 23 E HN 0.355 nan 8.360 nan 0.000 0.479 24 G N 1.055 109.918 108.800 0.105 0.000 3.090 24 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.259 24 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.259 24 G C -0.416 174.619 174.900 0.225 0.000 0.797 24 G CA 0.049 45.286 45.100 0.229 0.000 2.032 24 G HN 0.126 nan 8.290 nan 0.000 0.614 25 K N 1.374 121.811 120.400 0.061 0.000 2.530 25 K HA 0.282 4.602 4.320 -0.000 0.000 0.230 25 K C -1.301 175.209 176.600 -0.149 0.000 1.002 25 K CA -0.545 55.744 56.287 0.003 0.000 1.014 25 K CB 1.103 33.554 32.500 -0.082 0.000 1.286 25 K HN 0.294 nan 8.250 nan 0.000 0.480 26 Y N 0.645 120.945 120.300 -0.000 0.000 2.331 26 Y HA 0.233 4.783 4.550 -0.000 0.000 0.338 26 Y C 0.871 176.632 175.900 -0.232 0.000 0.992 26 Y CA -0.964 57.072 58.100 -0.107 0.000 1.121 26 Y CB 1.770 40.210 38.460 -0.033 0.000 1.184 26 Y HN 0.326 nan 8.280 nan 0.000 0.469 27 T N 1.897 116.241 114.554 -0.349 0.000 2.823 27 T HA 0.805 5.155 4.350 -0.000 0.000 0.279 27 T C -1.038 173.375 174.700 -0.479 0.000 0.998 27 T CA -0.484 61.447 62.100 -0.283 0.000 0.994 27 T CB 0.338 69.004 68.868 -0.338 0.000 0.960 27 T HN 0.265 nan 8.240 nan 0.000 0.448 28 F N 1.050 120.890 119.950 -0.184 0.000 2.603 28 F HA 0.594 5.121 4.527 -0.000 0.000 0.317 28 F C -0.523 175.188 175.800 -0.148 0.000 1.066 28 F CA -1.755 56.159 58.000 -0.143 0.000 0.941 28 F CB 1.372 40.370 39.000 -0.004 0.000 1.291 28 F HN 0.621 nan 8.300 nan 0.000 0.472 29 W N 2.642 124.081 121.300 0.232 0.000 2.311 29 W HA 0.571 5.231 4.660 -0.000 0.000 0.310 29 W C -0.155 176.454 176.519 0.150 0.000 1.274 29 W CA -0.589 56.837 57.345 0.134 0.000 1.215 29 W CB 1.100 30.623 29.460 0.105 0.000 1.227 29 W HN 0.409 nan 8.180 nan 0.000 0.523 30 V N 0.404 120.534 119.914 0.361 0.000 3.181 30 V HA 0.469 4.589 4.120 -0.000 0.000 0.314 30 V C -0.504 175.726 176.094 0.227 0.000 1.173 30 V CA -1.272 61.170 62.300 0.237 0.000 1.052 30 V CB 1.288 33.196 31.823 0.142 0.000 1.123 30 V HN 0.469 nan 8.190 nan 0.000 0.454 31 H N 2.938 122.057 119.070 0.082 0.000 2.848 31 H HA 0.376 4.932 4.556 -0.000 0.000 0.317 31 H C -1.725 173.631 175.328 0.046 0.000 1.046 31 H CA -1.295 54.788 56.048 0.059 0.000 1.470 31 H CB 1.413 31.200 29.762 0.042 0.000 1.483 31 H HN 0.477 nan 8.280 nan 0.000 0.548 32 P HA -0.219 nan 4.420 nan 0.000 0.217 32 P C 0.598 177.755 177.300 -0.239 0.000 1.148 32 P CA 1.366 64.342 63.100 -0.208 0.000 0.828 32 P CB 0.417 32.052 31.700 -0.110 0.000 0.783 33 K N -0.539 119.541 120.400 -0.533 0.000 2.418 33 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 33 K C 1.342 177.906 176.600 -0.060 0.000 1.035 33 K CA -0.022 56.124 56.287 -0.235 0.000 1.003 33 K CB -0.587 31.789 32.500 -0.207 0.000 0.793 33 K HN 0.103 nan 8.250 nan 0.000 0.494 34 A N 1.509 124.309 122.820 -0.033 0.000 2.577 34 A HA 0.082 4.402 4.320 -0.000 0.000 0.233 34 A C 0.261 177.854 177.584 0.015 0.000 1.076 34 A CA 0.579 52.643 52.037 0.045 0.000 0.767 34 A CB 0.065 19.099 19.000 0.057 0.000 1.017 34 A HN 0.203 nan 8.150 nan 0.000 0.511 35 T N 1.066 115.632 114.554 0.019 0.000 2.932 35 T HA 0.356 4.706 4.350 -0.000 0.000 0.289 35 T C 1.120 175.822 174.700 0.004 0.000 1.039 35 T CA -0.855 61.253 62.100 0.012 0.000 1.024 35 T CB 1.617 70.493 68.868 0.014 0.000 1.090 35 T HN 0.613 nan 8.240 nan 0.000 0.496 36 K N 0.967 121.370 120.400 0.004 0.000 2.063 36 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 36 K C 2.167 178.766 176.600 -0.002 0.000 1.048 36 K CA 1.596 57.884 56.287 0.001 0.000 0.928 36 K CB -0.485 32.017 32.500 0.005 0.000 0.713 36 K HN 0.527 nan 8.250 nan 0.000 0.442 37 T N 1.396 115.950 114.554 -0.000 0.000 2.701 37 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 37 T C 1.771 176.465 174.700 -0.009 0.000 1.040 37 T CA 1.154 63.252 62.100 -0.003 0.000 1.147 37 T CB -0.085 68.782 68.868 -0.001 0.000 0.865 37 T HN 0.332 nan 8.240 nan 0.000 0.426 38 E N 0.525 120.722 120.200 -0.006 0.000 2.097 38 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 38 E C 2.215 178.800 176.600 -0.024 0.000 1.000 38 E CA 0.943 57.336 56.400 -0.011 0.000 0.804 38 E CB -0.195 29.509 29.700 0.007 0.000 0.740 38 E HN 0.318 nan 8.360 nan 0.000 0.454 39 I N 1.698 122.256 120.570 -0.020 0.000 2.091 39 I HA -0.333 3.837 4.170 -0.000 0.000 0.239 39 I C 2.492 178.575 176.117 -0.057 0.000 1.061 39 I CA 1.559 62.834 61.300 -0.041 0.000 1.317 39 I CB -1.282 36.701 38.000 -0.029 0.000 1.031 39 I HN 0.149 nan 8.210 nan 0.000 0.401 40 K N 1.619 121.998 120.400 -0.035 0.000 1.990 40 K HA -0.263 4.057 4.320 -0.000 0.000 0.225 40 K C 1.732 178.313 176.600 -0.033 0.000 1.053 40 K CA 2.599 58.869 56.287 -0.029 0.000 0.982 40 K CB -0.492 31.999 32.500 -0.014 0.000 0.734 40 K HN 0.414 nan 8.250 nan 0.000 0.448 41 N N 0.101 118.783 118.700 -0.030 0.000 2.417 41 N HA -0.177 4.563 4.740 -0.000 0.000 0.187 41 N C 1.607 177.085 175.510 -0.053 0.000 1.027 41 N CA 0.591 53.620 53.050 -0.035 0.000 0.891 41 N CB -0.095 38.370 38.487 -0.036 0.000 0.956 41 N HN 0.383 nan 8.380 nan 0.000 0.442 42 A N 0.622 123.403 122.820 -0.064 0.000 1.887 42 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 42 A C 2.411 179.979 177.584 -0.027 0.000 1.198 42 A CA 0.497 52.482 52.037 -0.087 0.000 0.628 42 A CB -0.479 18.465 19.000 -0.095 0.000 0.847 42 A HN 0.049 nan 8.150 nan 0.000 0.449 43 V N 0.298 120.182 119.914 -0.049 0.000 2.295 43 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 43 V C 2.423 178.603 176.094 0.143 0.000 1.049 43 V CA 2.317 64.612 62.300 -0.007 0.000 1.024 43 V CB -0.898 30.792 31.823 -0.222 0.000 0.648 43 V HN 0.653 nan 8.190 nan 0.000 0.447 44 E N 0.194 120.420 120.200 0.043 0.000 2.130 44 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 44 E C 1.749 178.384 176.600 0.059 0.000 0.998 44 E CA 1.807 58.235 56.400 0.048 0.000 0.806 44 E CB -0.081 29.626 29.700 0.012 0.000 0.738 44 E HN 0.766 nan 8.360 nan 0.000 0.459 45 T N -3.467 111.106 114.554 0.032 0.000 3.258 45 T HA 0.584 4.934 4.350 -0.000 0.000 0.259 45 T C 0.330 175.051 174.700 0.035 0.000 0.963 45 T CA 0.107 62.215 62.100 0.012 0.000 0.919 45 T CB 1.174 70.018 68.868 -0.039 0.000 1.110 45 T HN 0.101 nan 8.240 nan 0.000 0.550 46 A N 0.277 123.136 122.820 0.064 0.000 2.425 46 A HA 0.576 4.896 4.320 -0.000 0.000 0.201 46 A C 0.468 177.720 177.584 -0.553 0.000 1.431 46 A CA -0.304 51.677 52.037 -0.093 0.000 1.066 46 A CB 0.333 19.314 19.000 -0.030 0.000 1.318 46 A HN 0.475 nan 8.150 nan 0.000 0.534 47 F N 0.507 120.466 119.950 0.015 0.000 2.815 47 F HA 0.370 4.897 4.527 -0.000 0.000 0.335 47 F C 0.455 176.243 175.800 -0.020 0.000 1.179 47 F CA -0.849 57.147 58.000 -0.007 0.000 1.204 47 F CB 0.220 39.202 39.000 -0.031 0.000 1.050 47 F HN -0.029 nan 8.300 nan 0.000 0.510 48 K N 1.793 122.249 120.400 0.094 0.000 3.491 48 K HA -0.170 4.149 4.320 -0.000 0.000 0.271 48 K C -0.008 176.629 176.600 0.062 0.000 0.852 48 K CA 0.715 57.037 56.287 0.059 0.000 0.651 48 K CB -1.163 31.354 32.500 0.029 0.000 1.568 48 K HN 0.374 nan 8.250 nan 0.000 0.452 49 V N -3.282 116.676 119.914 0.072 0.000 3.139 49 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 49 V C -0.338 175.774 176.094 0.029 0.000 1.260 49 V CA -0.979 61.345 62.300 0.041 0.000 1.064 49 V CB 2.130 33.963 31.823 0.017 0.000 1.160 49 V HN 0.187 nan 8.190 nan 0.000 0.470 50 K N 0.628 121.040 120.400 0.020 0.000 2.502 50 K HA 0.661 4.981 4.320 -0.000 0.000 0.254 50 K C -1.599 175.012 176.600 0.019 0.000 0.947 50 K CA -0.522 55.776 56.287 0.018 0.000 0.834 50 K CB 1.950 34.461 32.500 0.019 0.000 1.112 50 K HN 0.678 nan 8.250 nan 0.000 0.427 51 V N 4.596 124.519 119.914 0.015 0.000 2.498 51 V HA 0.121 4.241 4.120 -0.000 0.000 0.279 51 V C 0.954 177.060 176.094 0.020 0.000 1.048 51 V CA -0.472 61.839 62.300 0.018 0.000 0.967 51 V CB 1.389 33.217 31.823 0.009 0.000 0.988 51 V HN 0.676 nan 8.190 nan 0.000 0.473 52 V N 3.225 123.156 119.914 0.027 0.000 3.379 52 V HA 0.253 4.373 4.120 -0.000 0.000 0.249 52 V C 0.562 176.669 176.094 0.021 0.000 1.184 52 V CA 0.782 63.096 62.300 0.023 0.000 1.106 52 V CB 0.118 31.957 31.823 0.027 0.000 0.826 52 V HN 0.877 nan 8.190 nan 0.000 0.465 53 K N 0.275 120.690 120.400 0.025 0.000 2.542 53 K HA 0.595 4.915 4.320 -0.000 0.000 0.259 53 K C -2.102 174.512 176.600 0.023 0.000 0.932 53 K CA -0.344 55.955 56.287 0.021 0.000 0.820 53 K CB 2.844 35.356 32.500 0.019 0.000 1.345 53 K HN -0.064 nan 8.250 nan 0.000 0.432 54 V N 2.717 122.640 119.914 0.016 0.000 2.588 54 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 54 V C -0.675 175.424 176.094 0.008 0.000 1.042 54 V CA -0.919 61.391 62.300 0.015 0.000 0.877 54 V CB 1.778 33.607 31.823 0.009 0.000 0.996 54 V HN 0.798 nan 8.190 nan 0.000 0.425 55 N N 1.870 120.573 118.700 0.005 0.000 2.258 55 N HA 0.772 5.512 4.740 -0.000 0.000 0.299 55 N C -0.876 174.627 175.510 -0.012 0.000 1.047 55 N CA -0.503 52.544 53.050 -0.005 0.000 0.814 55 N CB 2.850 41.330 38.487 -0.013 0.000 1.413 55 N HN 0.858 nan 8.380 nan 0.000 0.478 56 T N -0.632 113.913 114.554 -0.014 0.000 2.906 56 T HA 0.746 5.096 4.350 -0.000 0.000 0.295 56 T C -1.214 173.471 174.700 -0.025 0.000 1.075 56 T CA -0.821 61.261 62.100 -0.029 0.000 1.005 56 T CB 1.622 70.466 68.868 -0.041 0.000 1.136 56 T HN 0.280 nan 8.240 nan 0.000 0.498 57 L N -1.097 120.098 121.223 -0.046 0.000 2.592 57 L HA 0.509 4.849 4.340 -0.000 0.000 0.258 57 L C -0.972 175.886 176.870 -0.020 0.000 0.926 57 L CA -0.934 53.905 54.840 -0.001 0.000 0.885 57 L CB 0.205 42.275 42.059 0.018 0.000 1.380 57 L HN 0.893 nan 8.230 nan 0.000 0.415 58 H N 1.390 120.492 119.070 0.053 0.000 2.690 58 H HA 0.545 5.101 4.556 -0.000 0.000 0.365 58 H C -0.578 174.802 175.328 0.087 0.000 1.142 58 H CA 0.017 56.105 56.048 0.067 0.000 1.417 58 H CB 2.603 32.386 29.762 0.036 0.000 1.446 58 H HN 0.485 nan 8.280 nan 0.000 0.599 59 V N 4.570 124.611 119.914 0.213 0.000 2.315 59 V HA 0.093 4.213 4.120 -0.000 0.000 0.265 59 V C 0.522 176.680 176.094 0.108 0.000 1.019 59 V CA -0.546 61.858 62.300 0.174 0.000 0.824 59 V CB 0.554 32.536 31.823 0.265 0.000 1.072 59 V HN 0.636 nan 8.190 nan 0.000 0.448 60 R N 2.623 123.177 120.500 0.091 0.000 2.485 60 R HA 0.094 4.434 4.340 -0.000 0.000 0.304 60 R C 0.935 177.251 176.300 0.027 0.000 0.934 60 R CA 0.670 56.800 56.100 0.049 0.000 1.102 60 R CB 0.321 30.642 30.300 0.036 0.000 0.906 60 R HN 0.810 nan 8.270 nan 0.000 0.407 61 G N 4.054 112.857 108.800 0.006 0.000 2.441 61 G HA2 0.016 3.976 3.960 -0.000 0.000 0.243 61 G HA3 0.016 3.976 3.960 -0.000 0.000 0.243 61 G C -0.557 174.338 174.900 -0.007 0.000 1.281 61 G CA -0.527 44.563 45.100 -0.016 0.000 0.854 61 G HN 0.566 nan 8.290 nan 0.000 0.560 62 K N 0.965 121.359 120.400 -0.009 0.000 2.326 62 K HA 0.152 4.472 4.320 -0.000 0.000 0.275 62 K C 0.233 176.832 176.600 -0.003 0.000 1.018 62 K CA -0.051 56.235 56.287 -0.002 0.000 0.962 62 K CB 0.965 33.465 32.500 0.000 0.000 0.953 62 K HN 0.596 nan 8.250 nan 0.000 0.475 63 K N 3.009 123.410 120.400 0.002 0.000 2.248 63 K HA 0.293 4.613 4.320 -0.000 0.000 0.281 63 K C -0.643 175.961 176.600 0.007 0.000 1.054 63 K CA -0.558 55.732 56.287 0.004 0.000 0.903 63 K CB 1.106 33.610 32.500 0.006 0.000 1.077 63 K HN 0.293 nan 8.250 nan 0.000 0.474 64 K N 2.082 122.488 120.400 0.009 0.000 2.395 64 K HA 0.384 4.704 4.320 -0.000 0.000 0.247 64 K C -1.004 175.610 176.600 0.024 0.000 0.973 64 K CA -1.129 55.166 56.287 0.013 0.000 0.828 64 K CB 2.375 34.881 32.500 0.009 0.000 1.272 64 K HN 0.634 nan 8.250 nan 0.000 0.439 65 R N 2.663 123.181 120.500 0.029 0.000 2.621 65 R HA 0.481 4.821 4.340 -0.000 0.000 0.292 65 R C -1.725 174.609 176.300 0.055 0.000 0.969 65 R CA -0.708 55.420 56.100 0.047 0.000 0.887 65 R CB 1.110 31.431 30.300 0.037 0.000 1.180 65 R HN 0.636 nan 8.270 nan 0.000 0.450 66 L N 5.293 126.569 121.223 0.089 0.000 2.325 66 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 66 L C 0.348 177.321 176.870 0.172 0.000 1.004 66 L CA 0.496 55.392 54.840 0.093 0.000 0.823 66 L CB 1.359 43.457 42.059 0.064 0.000 1.236 66 L HN 1.089 nan 8.230 nan 0.000 0.415 67 G N 4.840 113.716 108.800 0.127 0.000 2.547 67 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.271 67 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.271 67 G C 0.288 175.221 174.900 0.055 0.000 1.209 67 G CA 0.649 45.834 45.100 0.140 0.000 0.959 67 G HN 1.059 nan 8.290 nan 0.000 0.563 68 R N -0.443 119.999 120.500 -0.097 0.000 2.317 68 R HA 0.384 4.724 4.340 -0.000 0.000 0.208 68 R C 0.318 176.407 176.300 -0.350 0.000 0.914 68 R CA 0.502 56.439 56.100 -0.272 0.000 1.060 68 R CB -0.321 29.750 30.300 -0.381 0.000 1.015 68 R HN 0.496 nan 8.270 nan 0.000 0.498 69 Y N 0.875 121.174 120.300 -0.002 0.000 2.425 69 Y HA 0.335 4.885 4.550 -0.000 0.000 0.347 69 Y C -0.026 175.872 175.900 -0.003 0.000 0.976 69 Y CA -1.272 56.827 58.100 -0.002 0.000 1.190 69 Y CB 0.657 39.116 38.460 -0.002 0.000 1.136 69 Y HN -0.066 nan 8.280 nan 0.000 0.517 70 L N 3.507 124.787 121.223 0.095 0.000 2.305 70 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 70 L C 0.636 177.543 176.870 0.062 0.000 1.085 70 L CA 0.395 55.270 54.840 0.059 0.000 0.813 70 L CB 0.760 42.833 42.059 0.024 0.000 1.157 70 L HN 0.882 nan 8.230 nan 0.000 0.436 71 G N 2.997 111.825 108.800 0.046 0.000 2.788 71 G HA2 0.654 4.614 3.960 -0.000 0.000 0.293 71 G HA3 0.654 4.614 3.960 -0.000 0.000 0.293 71 G C -1.739 173.171 174.900 0.017 0.000 1.392 71 G CA -0.628 44.491 45.100 0.033 0.000 0.810 71 G HN 0.417 nan 8.290 nan 0.000 0.508 72 K N -0.383 120.022 120.400 0.009 0.000 2.477 72 K HA 0.563 4.883 4.320 -0.000 0.000 0.255 72 K C -0.649 175.946 176.600 -0.009 0.000 0.952 72 K CA -0.781 55.506 56.287 0.000 0.000 0.826 72 K CB 2.969 35.469 32.500 -0.000 0.000 1.331 72 K HN 0.350 nan 8.250 nan 0.000 0.437 73 R N 2.040 122.530 120.500 -0.017 0.000 2.428 73 R HA 0.306 4.646 4.340 -0.000 0.000 0.294 73 R C -2.218 174.058 176.300 -0.040 0.000 1.000 73 R CA -1.897 54.183 56.100 -0.033 0.000 0.960 73 R CB 0.581 30.854 30.300 -0.045 0.000 1.076 73 R HN 0.458 nan 8.270 nan 0.000 0.475 74 P HA -0.132 nan 4.420 nan 0.000 0.264 74 P C -0.999 176.268 177.300 -0.055 0.000 1.173 74 P CA 0.402 63.475 63.100 -0.045 0.000 0.761 74 P CB 0.491 32.159 31.700 -0.054 0.000 0.794 75 D N 2.419 122.805 120.400 -0.024 0.000 2.345 75 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 75 D C 0.667 176.961 176.300 -0.009 0.000 1.108 75 D CA 0.272 54.271 54.000 -0.001 0.000 0.894 75 D CB 0.594 41.414 40.800 0.033 0.000 1.203 75 D HN 0.273 nan 8.370 nan 0.000 0.430 76 R N 0.956 121.455 120.500 -0.002 0.000 2.950 76 R HA 0.665 5.005 4.340 -0.000 0.000 0.253 76 R C -0.675 175.691 176.300 0.109 0.000 1.168 76 R CA -1.058 55.040 56.100 -0.004 0.000 1.014 76 R CB 1.489 31.646 30.300 -0.239 0.000 1.228 76 R HN 0.238 nan 8.270 nan 0.000 0.487 77 K N 0.802 121.298 120.400 0.161 0.000 2.469 77 K HA 0.433 4.753 4.320 -0.000 0.000 0.254 77 K C -1.710 175.053 176.600 0.271 0.000 0.939 77 K CA -0.883 55.444 56.287 0.067 0.000 0.812 77 K CB 1.684 34.077 32.500 -0.177 0.000 1.301 77 K HN 0.651 nan 8.250 nan 0.000 0.433 78 K N 1.244 121.715 120.400 0.118 0.000 2.498 78 K HA 0.763 5.083 4.320 -0.000 0.000 0.254 78 K C -1.804 174.771 176.600 -0.043 0.000 0.933 78 K CA -1.010 55.285 56.287 0.015 0.000 0.806 78 K CB 2.192 34.504 32.500 -0.314 0.000 1.301 78 K HN 0.494 nan 8.250 nan 0.000 0.432 79 A N 3.430 126.242 122.820 -0.013 0.000 2.374 79 A HA 0.642 4.962 4.320 -0.000 0.000 0.317 79 A C -0.945 176.657 177.584 0.031 0.000 1.094 79 A CA -1.011 51.032 52.037 0.011 0.000 0.765 79 A CB 1.288 20.312 19.000 0.041 0.000 1.268 79 A HN 0.835 nan 8.150 nan 0.000 0.438 80 I N 2.555 123.131 120.570 0.010 0.000 2.420 80 I HA 0.586 4.756 4.170 -0.000 0.000 0.282 80 I C -0.906 175.249 176.117 0.063 0.000 1.019 80 I CA -0.581 60.726 61.300 0.012 0.000 1.130 80 I CB 0.946 38.899 38.000 -0.078 0.000 1.262 80 I HN 0.430 nan 8.210 nan 0.000 0.454 81 V N 4.562 124.565 119.914 0.149 0.000 2.567 81 V HA 0.505 4.625 4.120 -0.000 0.000 0.289 81 V C -0.032 176.151 176.094 0.148 0.000 1.049 81 V CA -0.591 61.788 62.300 0.132 0.000 0.969 81 V CB 1.242 33.145 31.823 0.134 0.000 0.995 81 V HN 0.853 nan 8.190 nan 0.000 0.471 82 Q N 3.711 123.569 119.800 0.098 0.000 2.431 82 Q HA 0.494 4.834 4.340 -0.000 0.000 0.249 82 Q C -0.593 175.461 176.000 0.091 0.000 1.025 82 Q CA -0.485 55.377 55.803 0.098 0.000 0.835 82 Q CB 0.998 29.771 28.738 0.058 0.000 1.207 82 Q HN 0.941 nan 8.270 nan 0.000 0.490 83 V N 1.811 121.799 119.914 0.124 0.000 2.715 83 V HA 0.651 4.771 4.120 -0.000 0.000 0.299 83 V C 0.628 176.765 176.094 0.072 0.000 1.054 83 V CA -0.730 61.619 62.300 0.082 0.000 1.077 83 V CB 0.300 32.166 31.823 0.072 0.000 0.972 83 V HN 0.867 nan 8.190 nan 0.000 0.484 84 A N 6.099 128.948 122.820 0.048 0.000 2.587 84 A HA 0.297 4.617 4.320 -0.000 0.000 0.233 84 A C -1.404 176.209 177.584 0.048 0.000 1.049 84 A CA -0.550 51.512 52.037 0.041 0.000 0.754 84 A CB -0.813 18.205 19.000 0.030 0.000 0.977 84 A HN 0.928 nan 8.150 nan 0.000 0.509 85 P HA 0.050 nan 4.420 nan 0.000 0.259 85 P C 1.033 178.357 177.300 0.041 0.000 1.163 85 P CA 1.620 64.746 63.100 0.042 0.000 0.760 85 P CB 0.407 32.126 31.700 0.032 0.000 0.762 86 G N 2.657 111.486 108.800 0.049 0.000 2.490 86 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 86 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 86 G C 0.206 175.136 174.900 0.051 0.000 1.151 86 G CA -0.213 44.913 45.100 0.043 0.000 0.684 86 G HN 0.604 nan 8.290 nan 0.000 0.518 87 Q N 1.233 121.064 119.800 0.051 0.000 2.584 87 Q HA 0.501 4.841 4.340 -0.000 0.000 0.235 87 Q C 0.316 176.358 176.000 0.072 0.000 1.079 87 Q CA 0.838 56.669 55.803 0.047 0.000 0.977 87 Q CB 0.406 29.163 28.738 0.033 0.000 1.293 87 Q HN 0.764 nan 8.270 nan 0.000 0.553 88 K N -0.849 119.576 120.400 0.042 0.000 2.597 88 K HA 0.503 4.823 4.320 -0.000 0.000 0.282 88 K C -1.433 175.124 176.600 -0.072 0.000 0.975 88 K CA -0.776 55.551 56.287 0.066 0.000 0.867 88 K CB 0.933 33.507 32.500 0.123 0.000 1.465 88 K HN 0.438 nan 8.250 nan 0.000 0.417 89 I N 3.160 123.580 120.570 -0.249 0.000 2.388 89 I HA 0.094 4.264 4.170 -0.000 0.000 0.281 89 I C 0.926 177.034 176.117 -0.016 0.000 1.046 89 I CA -0.656 60.497 61.300 -0.245 0.000 1.187 89 I CB 1.325 38.885 38.000 -0.733 0.000 1.351 89 I HN 0.666 nan 8.210 nan 0.000 0.472 90 E N 4.348 124.572 120.200 0.040 0.000 2.065 90 E HA -0.285 4.065 4.350 -0.000 0.000 0.201 90 E C 2.251 178.882 176.600 0.051 0.000 1.016 90 E CA 1.679 58.100 56.400 0.035 0.000 0.818 90 E CB -0.362 29.360 29.700 0.036 0.000 0.749 90 E HN 0.773 nan 8.360 nan 0.000 0.453 91 A N 0.795 123.694 122.820 0.131 0.000 2.159 91 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 91 A C 2.051 179.716 177.584 0.134 0.000 1.163 91 A CA 1.315 53.456 52.037 0.173 0.000 0.664 91 A CB -0.508 18.704 19.000 0.354 0.000 0.803 91 A HN 0.237 nan 8.150 nan 0.000 0.470 92 L N -1.203 120.065 121.223 0.074 0.000 3.014 92 L HA 0.166 4.506 4.340 -0.000 0.000 0.263 92 L C 1.037 177.699 176.870 -0.348 0.000 1.207 92 L CA -0.130 54.702 54.840 -0.013 0.000 1.017 92 L CB 0.213 42.369 42.059 0.161 0.000 1.360 92 L HN 0.165 nan 8.230 nan 0.000 0.560 93 E N 0.735 120.790 120.200 -0.241 0.000 2.478 93 E HA 0.115 4.465 4.350 -0.000 0.000 0.194 93 E C 1.157 177.619 176.600 -0.229 0.000 1.045 93 E CA 0.099 56.307 56.400 -0.321 0.000 0.868 93 E CB 0.408 30.002 29.700 -0.177 0.000 0.885 93 E HN 0.375 nan 8.360 nan 0.000 0.505 94 G N 0.000 108.712 108.800 -0.147 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925