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 2xzn_1_5 DATA FIRST_RESID 2 DATA SEQUENCE PVKRRNAGRS QKNRGHTRTV PCTNCGRQVA KDKAVKRYTV RDMVDPSSKR DATA SEQUENCE DIQQKLAFEN EKQGIPKLYV KLQYCISCAI HSRVVRVRCA EDRRIRRP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.005 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 V N 0.893 120.810 119.914 0.005 0.000 2.481 3 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 3 V C 1.665 177.763 176.094 0.006 0.000 1.042 3 V CA -0.140 62.164 62.300 0.006 0.000 0.928 3 V CB 1.599 33.425 31.823 0.006 0.000 0.986 3 V HN 0.739 nan 8.190 nan 0.000 0.462 4 K N 3.064 123.469 120.400 0.007 0.000 2.202 4 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 4 K C 0.733 177.338 176.600 0.008 0.000 1.051 4 K CA 0.418 56.710 56.287 0.008 0.000 0.977 4 K CB 0.441 32.947 32.500 0.009 0.000 0.792 4 K HN 0.690 nan 8.250 nan 0.000 0.469 5 R N -1.143 119.362 120.500 0.009 0.000 2.930 5 R HA 0.324 4.664 4.340 -0.000 0.000 0.257 5 R C 0.478 176.783 176.300 0.008 0.000 1.107 5 R CA -0.713 55.392 56.100 0.009 0.000 0.999 5 R CB 1.102 31.408 30.300 0.010 0.000 1.209 5 R HN -0.122 nan 8.270 nan 0.000 0.486 6 R N 0.156 120.661 120.500 0.008 0.000 2.105 6 R HA 0.122 4.462 4.340 -0.000 0.000 0.214 6 R C 0.690 176.995 176.300 0.008 0.000 1.091 6 R CA 1.057 57.161 56.100 0.007 0.000 1.007 6 R CB 0.255 30.559 30.300 0.006 0.000 0.912 6 R HN 0.475 nan 8.270 nan 0.000 0.450 7 N N 0.375 119.080 118.700 0.009 0.000 2.280 7 N HA 0.113 4.853 4.740 -0.000 0.000 0.192 7 N C 0.225 175.742 175.510 0.012 0.000 1.109 7 N CA 0.784 53.840 53.050 0.010 0.000 0.855 7 N CB 1.216 39.709 38.487 0.009 0.000 0.974 7 N HN 0.288 nan 8.380 nan 0.000 0.482 8 A N 0.106 122.933 122.820 0.012 0.000 2.767 8 A HA -0.176 4.144 4.320 -0.000 0.000 0.282 8 A C 1.559 179.153 177.584 0.017 0.000 1.416 8 A CA 1.904 53.950 52.037 0.014 0.000 0.932 8 A CB -1.839 17.170 19.000 0.014 0.000 0.979 8 A HN 0.772 nan 8.150 nan 0.000 0.616 9 G N -2.126 106.684 108.800 0.016 0.000 2.259 9 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 9 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 9 G C 0.166 175.078 174.900 0.019 0.000 1.001 9 G CA 0.924 46.035 45.100 0.019 0.000 0.627 9 G HN 2.032 nan 8.290 nan 0.000 0.501 10 R N -0.598 119.913 120.500 0.018 0.000 2.875 10 R HA 0.846 5.186 4.340 -0.000 0.000 0.251 10 R C 0.409 176.717 176.300 0.013 0.000 1.123 10 R CA 0.015 56.125 56.100 0.018 0.000 1.064 10 R CB 1.226 31.539 30.300 0.022 0.000 1.205 10 R HN 0.049 nan 8.270 nan 0.000 0.503 11 S N -0.417 115.289 115.700 0.010 0.000 2.650 11 S HA 0.081 4.551 4.470 -0.000 0.000 0.240 11 S C -0.303 174.300 174.600 0.005 0.000 1.007 11 S CA -0.376 57.827 58.200 0.006 0.000 0.984 11 S CB 0.297 63.498 63.200 0.001 0.000 0.910 11 S HN 0.480 nan 8.310 nan 0.000 0.509 12 Q N 1.795 121.601 119.800 0.010 0.000 2.257 12 Q HA 0.110 4.450 4.340 -0.000 0.000 0.273 12 Q C 0.633 176.640 176.000 0.010 0.000 1.153 12 Q CA 0.269 56.079 55.803 0.011 0.000 0.922 12 Q CB 0.412 29.163 28.738 0.022 0.000 1.242 12 Q HN 0.039 nan 8.270 nan 0.000 0.409 13 K N 1.823 122.227 120.400 0.006 0.000 2.387 13 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 13 K C 0.816 177.419 176.600 0.006 0.000 1.127 13 K CA 0.515 56.806 56.287 0.005 0.000 0.950 13 K CB 0.402 32.903 32.500 0.002 0.000 1.017 13 K HN 0.388 nan 8.250 nan 0.000 0.519 14 N N 0.640 119.343 118.700 0.004 0.000 2.531 14 N HA -0.029 4.711 4.740 -0.000 0.000 0.223 14 N C 0.042 175.558 175.510 0.009 0.000 1.023 14 N CA 0.044 53.097 53.050 0.005 0.000 1.124 14 N CB 0.244 38.731 38.487 0.001 0.000 1.427 14 N HN -0.096 nan 8.380 nan 0.000 0.558 15 R N 0.466 120.970 120.500 0.008 0.000 2.873 15 R HA 0.058 4.398 4.340 -0.000 0.000 0.267 15 R C 1.005 177.324 176.300 0.032 0.000 1.009 15 R CA 0.795 56.904 56.100 0.015 0.000 1.152 15 R CB -0.907 29.396 30.300 0.004 0.000 1.047 15 R HN 0.390 nan 8.270 nan 0.000 0.470 16 G N -0.601 108.229 108.800 0.050 0.000 2.603 16 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 16 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 16 G C -0.097 174.882 174.900 0.132 0.000 1.140 16 G CA 0.464 45.605 45.100 0.069 0.000 0.800 16 G HN 0.804 nan 8.290 nan 0.000 0.533 17 H N -0.448 118.624 119.070 0.003 0.000 2.865 17 H HA 0.613 5.169 4.556 -0.000 0.000 0.362 17 H C -1.366 173.965 175.328 0.004 0.000 1.114 17 H CA -0.658 55.392 56.048 0.004 0.000 1.208 17 H CB 1.679 31.443 29.762 0.004 0.000 1.727 17 H HN -0.091 nan 8.280 nan 0.000 0.534 18 T N 4.615 119.024 114.554 -0.242 0.000 2.863 18 T HA 0.342 4.692 4.350 -0.000 0.000 0.285 18 T C -0.131 174.322 174.700 -0.411 0.000 1.009 18 T CA -0.915 60.986 62.100 -0.331 0.000 0.989 18 T CB 1.568 70.385 68.868 -0.084 0.000 1.004 18 T HN 0.623 nan 8.240 nan 0.000 0.455 19 R N 1.405 121.715 120.500 -0.316 0.000 2.644 19 R HA 0.049 4.389 4.340 -0.000 0.000 0.265 19 R C 0.179 176.468 176.300 -0.018 0.000 0.985 19 R CA 0.446 56.457 56.100 -0.150 0.000 1.097 19 R CB 0.282 30.530 30.300 -0.086 0.000 0.931 19 R HN 0.688 nan 8.270 nan 0.000 0.419 20 T N 2.016 116.598 114.554 0.047 0.000 2.907 20 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 20 T C -0.777 173.948 174.700 0.042 0.000 1.004 20 T CA -0.691 61.448 62.100 0.065 0.000 1.063 20 T CB 1.101 70.022 68.868 0.089 0.000 0.992 20 T HN 0.280 nan 8.240 nan 0.000 0.483 21 V N 6.394 126.333 119.914 0.042 0.000 2.925 21 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 21 V C -2.327 173.793 176.094 0.043 0.000 1.104 21 V CA -2.000 60.324 62.300 0.040 0.000 0.954 21 V CB 2.575 34.422 31.823 0.040 0.000 1.022 21 V HN 0.831 nan 8.190 nan 0.000 0.427 22 P HA 0.188 nan 4.420 nan 0.000 0.285 22 P C -0.414 176.916 177.300 0.050 0.000 1.259 22 P CA -0.329 62.794 63.100 0.039 0.000 0.794 22 P CB 1.204 32.923 31.700 0.031 0.000 0.940 23 C N 3.713 123.039 119.300 0.043 0.000 2.651 23 C HA 0.034 4.494 4.460 -0.000 0.000 0.410 23 C C 2.297 177.310 174.990 0.037 0.000 1.372 23 C CA 0.560 59.607 59.018 0.048 0.000 1.707 23 C CB -1.532 26.218 27.740 0.016 0.000 2.501 23 C HN 0.674 nan 8.230 nan 0.000 0.598 24 T N 4.500 119.108 114.554 0.089 0.000 2.802 24 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 24 T C 1.664 176.352 174.700 -0.020 0.000 1.062 24 T CA 1.948 64.101 62.100 0.088 0.000 1.133 24 T CB -0.196 68.829 68.868 0.262 0.000 0.852 24 T HN 0.801 nan 8.240 nan 0.000 0.485 25 N N -0.481 118.139 118.700 -0.132 0.000 2.606 25 N HA 0.027 4.767 4.740 -0.000 0.000 0.208 25 N C 2.111 177.563 175.510 -0.096 0.000 1.046 25 N CA 1.136 54.084 53.050 -0.170 0.000 0.891 25 N CB 0.228 38.500 38.487 -0.359 0.000 1.344 25 N HN 0.553 nan 8.380 nan 0.000 0.437 26 C N -1.189 118.062 119.300 -0.081 0.000 2.611 26 C HA 0.548 5.008 4.460 -0.000 0.000 0.282 26 C C 1.646 176.621 174.990 -0.024 0.000 1.321 26 C CA 0.589 59.580 59.018 -0.046 0.000 1.747 26 C CB 0.001 27.716 27.740 -0.041 0.000 2.124 26 C HN 0.497 nan 8.230 nan 0.000 0.531 27 G N 1.011 109.801 108.800 -0.016 0.000 2.194 27 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 27 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 27 G C 0.361 175.265 174.900 0.006 0.000 0.987 27 G CA 0.290 45.389 45.100 -0.000 0.000 0.635 27 G HN 0.927 nan 8.290 nan 0.000 0.520 28 R N 0.746 121.248 120.500 0.003 0.000 2.758 28 R HA 0.232 4.572 4.340 -0.000 0.000 0.263 28 R C -0.071 176.241 176.300 0.020 0.000 1.010 28 R CA 0.186 56.292 56.100 0.009 0.000 1.114 28 R CB 0.241 30.544 30.300 0.006 0.000 0.985 28 R HN 0.206 nan 8.270 nan 0.000 0.439 29 Q N 2.232 122.045 119.800 0.022 0.000 2.288 29 Q HA 0.275 4.615 4.340 -0.000 0.000 0.258 29 Q C -0.978 175.043 176.000 0.035 0.000 0.957 29 Q CA -0.174 55.647 55.803 0.030 0.000 0.919 29 Q CB 1.826 30.581 28.738 0.029 0.000 1.185 29 Q HN 0.348 nan 8.270 nan 0.000 0.408 30 V N 1.287 121.227 119.914 0.043 0.000 2.841 30 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 30 V C -0.599 175.526 176.094 0.051 0.000 1.090 30 V CA -1.088 61.241 62.300 0.047 0.000 0.930 30 V CB 2.167 34.021 31.823 0.051 0.000 1.014 30 V HN 0.878 nan 8.190 nan 0.000 0.425 31 A N 3.350 126.203 122.820 0.055 0.000 2.520 31 A HA 0.258 4.578 4.320 -0.000 0.000 0.245 31 A C 1.338 178.946 177.584 0.039 0.000 1.072 31 A CA 0.579 52.650 52.037 0.057 0.000 0.761 31 A CB 0.027 19.067 19.000 0.066 0.000 1.004 31 A HN 1.016 nan 8.150 nan 0.000 0.499 32 K N 2.017 122.433 120.400 0.025 0.000 1.990 32 K HA -0.303 4.017 4.320 -0.000 0.000 0.225 32 K C 1.626 178.237 176.600 0.017 0.000 1.053 32 K CA 2.569 58.866 56.287 0.017 0.000 0.982 32 K CB -0.360 32.139 32.500 -0.001 0.000 0.734 32 K HN 0.919 nan 8.250 nan 0.000 0.448 33 D N 0.436 120.841 120.400 0.009 0.000 2.200 33 D HA -0.311 4.329 4.640 -0.000 0.000 0.192 33 D C 1.847 178.157 176.300 0.017 0.000 1.008 33 D CA 2.088 56.093 54.000 0.009 0.000 0.872 33 D CB -0.377 40.427 40.800 0.006 0.000 0.923 33 D HN 0.495 nan 8.370 nan 0.000 0.447 34 K N 1.687 122.102 120.400 0.025 0.000 1.973 34 K HA 0.002 4.322 4.320 -0.000 0.000 0.210 34 K C 1.119 177.740 176.600 0.035 0.000 1.045 34 K CA 0.890 57.195 56.287 0.030 0.000 0.937 34 K CB -0.325 32.196 32.500 0.035 0.000 0.721 34 K HN 0.145 nan 8.250 nan 0.000 0.438 35 A N 1.461 124.308 122.820 0.044 0.000 2.613 35 A HA 0.113 4.433 4.320 -0.000 0.000 0.230 35 A C 0.120 177.735 177.584 0.052 0.000 1.051 35 A CA 0.015 52.089 52.037 0.060 0.000 0.754 35 A CB -0.117 18.925 19.000 0.070 0.000 0.979 35 A HN 0.220 nan 8.150 nan 0.000 0.510 36 V N 1.843 121.799 119.914 0.069 0.000 2.924 36 V HA 0.468 4.588 4.120 -0.000 0.000 0.305 36 V C 0.409 176.498 176.094 -0.008 0.000 1.073 36 V CA 0.337 62.655 62.300 0.030 0.000 1.098 36 V CB 0.730 32.573 31.823 0.035 0.000 1.000 36 V HN 1.113 nan 8.190 nan 0.000 0.484 37 K N 2.648 123.020 120.400 -0.047 0.000 2.508 37 K HA 0.815 5.135 4.320 -0.000 0.000 0.260 37 K C -0.996 175.558 176.600 -0.077 0.000 0.949 37 K CA -1.072 55.183 56.287 -0.054 0.000 0.834 37 K CB 2.219 34.714 32.500 -0.008 0.000 1.365 37 K HN 0.550 nan 8.250 nan 0.000 0.437 38 R N 2.506 122.968 120.500 -0.063 0.000 2.937 38 R HA 0.016 4.356 4.340 -0.000 0.000 0.195 38 R C -1.881 174.444 176.300 0.042 0.000 1.522 38 R CA -0.586 55.495 56.100 -0.033 0.000 0.947 38 R CB 0.259 30.491 30.300 -0.112 0.000 1.503 38 R HN 0.671 nan 8.270 nan 0.000 0.491 39 Y N 2.794 123.067 120.300 -0.045 0.000 2.650 39 Y HA 0.154 4.704 4.550 -0.000 0.000 0.342 39 Y C 0.024 175.923 175.900 -0.003 0.000 1.110 39 Y CA 0.238 58.333 58.100 -0.008 0.000 1.438 39 Y CB 0.405 38.874 38.460 0.014 0.000 1.181 39 Y HN 0.364 nan 8.280 nan 0.000 0.526 40 T N 3.198 117.734 114.554 -0.031 0.000 2.940 40 T HA 0.540 4.890 4.350 -0.000 0.000 0.288 40 T C -0.375 174.212 174.700 -0.188 0.000 1.033 40 T CA -0.705 61.362 62.100 -0.056 0.000 1.033 40 T CB 1.468 70.302 68.868 -0.056 0.000 1.079 40 T HN 0.787 nan 8.240 nan 0.000 0.496 41 V N -0.113 119.715 119.914 -0.143 0.000 2.284 41 V HA 0.622 4.742 4.120 -0.000 0.000 0.260 41 V C 0.242 176.199 176.094 -0.229 0.000 1.084 41 V CA -0.986 61.155 62.300 -0.265 0.000 0.894 41 V CB -0.497 31.218 31.823 -0.181 0.000 1.119 41 V HN 0.765 nan 8.190 nan 0.000 0.484 42 R N 2.798 123.149 120.500 -0.250 0.000 2.582 42 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 42 R C -0.341 175.856 176.300 -0.172 0.000 1.078 42 R CA -0.041 55.958 56.100 -0.168 0.000 1.127 42 R CB 0.734 30.954 30.300 -0.134 0.000 1.038 42 R HN 0.848 nan 8.270 nan 0.000 0.500 43 D N 2.075 122.408 120.400 -0.111 0.000 2.256 43 D HA 0.153 4.793 4.640 -0.000 0.000 0.246 43 D C 1.012 177.273 176.300 -0.065 0.000 1.042 43 D CA -0.435 53.510 54.000 -0.092 0.000 0.841 43 D CB 1.181 41.940 40.800 -0.068 0.000 1.223 43 D HN 0.321 nan 8.370 nan 0.000 0.470 44 M N 1.286 120.853 119.600 -0.056 0.000 2.082 44 M HA -0.097 4.383 4.480 -0.000 0.000 0.258 44 M C 0.448 176.732 176.300 -0.026 0.000 1.069 44 M CA 1.422 56.701 55.300 -0.036 0.000 1.102 44 M CB -0.311 32.273 32.600 -0.025 0.000 1.336 44 M HN 0.190 nan 8.290 nan 0.000 0.404 45 V N 0.459 120.359 119.914 -0.023 0.000 2.960 45 V HA 0.209 4.329 4.120 -0.000 0.000 0.315 45 V C 0.007 176.090 176.094 -0.018 0.000 1.087 45 V CA -1.537 60.752 62.300 -0.017 0.000 0.982 45 V CB 1.936 33.752 31.823 -0.011 0.000 1.039 45 V HN 0.370 nan 8.190 nan 0.000 0.437 46 D N 3.059 123.450 120.400 -0.015 0.000 2.349 46 D HA 0.075 4.715 4.640 -0.000 0.000 0.239 46 D C -1.784 174.508 176.300 -0.013 0.000 1.315 46 D CA -0.699 53.292 54.000 -0.014 0.000 0.937 46 D CB 0.357 41.151 40.800 -0.011 0.000 1.133 46 D HN 0.312 nan 8.370 nan 0.000 0.489 47 P HA -0.234 nan 4.420 nan 0.000 0.203 47 P C 1.528 178.823 177.300 -0.008 0.000 0.967 47 P CA 1.258 64.352 63.100 -0.011 0.000 0.946 47 P CB -0.468 31.227 31.700 -0.010 0.000 0.690 48 S N -1.022 114.674 115.700 -0.006 0.000 2.461 48 S HA -0.148 4.322 4.470 -0.000 0.000 0.246 48 S C 2.224 176.821 174.600 -0.004 0.000 1.007 48 S CA 1.566 59.763 58.200 -0.005 0.000 0.976 48 S CB -1.132 62.066 63.200 -0.004 0.000 0.763 48 S HN 0.307 nan 8.310 nan 0.000 0.508 49 S N -0.108 115.589 115.700 -0.005 0.000 2.489 49 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 49 S C 1.652 176.250 174.600 -0.004 0.000 0.995 49 S CA 0.625 58.823 58.200 -0.004 0.000 0.934 49 S CB -0.137 63.059 63.200 -0.005 0.000 0.771 49 S HN 0.632 nan 8.310 nan 0.000 0.522 50 K N 0.895 121.292 120.400 -0.005 0.000 2.031 50 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 50 K C 2.316 178.916 176.600 -0.000 0.000 1.049 50 K CA 1.160 57.445 56.287 -0.003 0.000 0.939 50 K CB -0.224 32.272 32.500 -0.005 0.000 0.717 50 K HN 0.268 nan 8.250 nan 0.000 0.438 51 R N 1.358 121.857 120.500 -0.001 0.000 2.133 51 R HA -0.165 4.175 4.340 -0.000 0.000 0.247 51 R C 1.776 178.077 176.300 0.002 0.000 1.151 51 R CA 1.716 57.817 56.100 0.001 0.000 0.971 51 R CB -0.425 29.874 30.300 -0.001 0.000 0.866 51 R HN 0.294 nan 8.270 nan 0.000 0.447 52 D N 0.498 120.898 120.400 0.001 0.000 2.178 52 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 52 D C 1.772 178.075 176.300 0.005 0.000 0.974 52 D CA 1.116 55.118 54.000 0.002 0.000 0.841 52 D CB 0.057 40.858 40.800 0.001 0.000 0.953 52 D HN 0.326 nan 8.370 nan 0.000 0.478 53 I N 0.505 121.078 120.570 0.005 0.000 3.226 53 I HA -0.089 4.081 4.170 -0.000 0.000 0.277 53 I C 2.189 178.314 176.117 0.013 0.000 1.243 53 I CA 0.282 61.587 61.300 0.009 0.000 1.459 53 I CB -0.015 37.989 38.000 0.007 0.000 1.093 53 I HN -0.144 nan 8.210 nan 0.000 0.453 54 Q N 0.659 120.465 119.800 0.010 0.000 2.137 54 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 54 Q C 2.069 178.076 176.000 0.012 0.000 0.960 54 Q CA 1.138 56.948 55.803 0.012 0.000 0.847 54 Q CB 0.012 28.755 28.738 0.008 0.000 0.915 54 Q HN 0.573 nan 8.270 nan 0.000 0.448 55 Q N 0.323 120.128 119.800 0.008 0.000 2.123 55 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 55 Q C 1.325 177.331 176.000 0.010 0.000 0.966 55 Q CA 0.701 56.508 55.803 0.007 0.000 0.845 55 Q CB 0.207 28.948 28.738 0.005 0.000 0.907 55 Q HN 0.058 nan 8.270 nan 0.000 0.439 56 K N 0.703 121.110 120.400 0.012 0.000 2.458 56 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 56 K C 0.686 177.299 176.600 0.021 0.000 1.024 56 K CA -0.120 56.175 56.287 0.014 0.000 1.108 56 K CB -0.287 32.220 32.500 0.011 0.000 0.846 56 K HN 0.109 nan 8.250 nan 0.000 0.518 57 L N 0.208 121.446 121.223 0.024 0.000 2.435 57 L HA 0.062 4.402 4.340 -0.000 0.000 0.258 57 L C 0.833 177.731 176.870 0.046 0.000 1.257 57 L CA 0.733 55.595 54.840 0.037 0.000 0.823 57 L CB 0.349 42.431 42.059 0.038 0.000 1.111 57 L HN 0.133 nan 8.230 nan 0.000 0.543 58 A N 0.609 123.474 122.820 0.075 0.000 1.758 58 A HA 0.294 4.614 4.320 -0.000 0.000 0.172 58 A C 0.386 178.044 177.584 0.124 0.000 1.924 58 A CA -0.010 52.081 52.037 0.090 0.000 1.449 58 A CB -1.090 17.970 19.000 0.101 0.000 1.075 58 A HN 0.651 nan 8.150 nan 0.000 0.777 59 F N 2.275 122.226 119.950 0.002 0.000 2.639 59 F HA -0.017 4.510 4.527 -0.000 0.000 0.276 59 F C 1.092 176.894 175.800 0.003 0.000 1.011 59 F CA 0.366 58.367 58.000 0.003 0.000 1.226 59 F CB 0.254 39.256 39.000 0.003 0.000 0.974 59 F HN 0.476 nan 8.300 nan 0.000 0.654 60 E N 1.453 121.115 120.200 -0.896 0.000 2.566 60 E HA -0.172 4.178 4.350 -0.000 0.000 0.272 60 E C -0.423 176.050 176.600 -0.211 0.000 1.229 60 E CA 0.619 56.682 56.400 -0.561 0.000 1.103 60 E CB -0.003 29.249 29.700 -0.746 0.000 1.040 60 E HN 0.442 nan 8.360 nan 0.000 0.479 61 N N 1.455 120.071 118.700 -0.139 0.000 2.733 61 N HA 0.074 4.814 4.740 -0.000 0.000 0.271 61 N C -0.480 175.006 175.510 -0.039 0.000 1.720 61 N CA -0.066 52.951 53.050 -0.055 0.000 0.803 61 N CB 0.834 39.296 38.487 -0.042 0.000 1.208 61 N HN 0.202 nan 8.380 nan 0.000 0.498 62 E N 0.857 121.041 120.200 -0.026 0.000 2.515 62 E HA -0.010 4.340 4.350 -0.000 0.000 0.201 62 E C 0.057 176.658 176.600 0.002 0.000 1.071 62 E CA 0.327 56.720 56.400 -0.011 0.000 0.880 62 E CB -0.013 29.692 29.700 0.008 0.000 0.828 62 E HN 0.180 nan 8.360 nan 0.000 0.540 63 K N -0.526 119.876 120.400 0.003 0.000 3.192 63 K HA -0.241 4.079 4.320 -0.000 0.000 0.278 63 K C -0.053 176.556 176.600 0.015 0.000 1.164 63 K CA 0.644 56.935 56.287 0.007 0.000 0.816 63 K CB -2.243 30.258 32.500 0.002 0.000 1.256 63 K HN 0.416 nan 8.250 nan 0.000 0.497 64 Q N -0.607 119.208 119.800 0.025 0.000 2.217 64 Q HA 0.214 4.554 4.340 -0.000 0.000 0.217 64 Q C 1.174 177.195 176.000 0.034 0.000 0.844 64 Q CA 0.218 56.041 55.803 0.033 0.000 0.957 64 Q CB 0.986 29.751 28.738 0.045 0.000 1.127 64 Q HN 0.530 nan 8.270 nan 0.000 0.503 65 G N 2.322 111.140 108.800 0.030 0.000 2.549 65 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.338 65 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.338 65 G C 0.047 174.966 174.900 0.033 0.000 1.342 65 G CA -0.294 44.823 45.100 0.027 0.000 0.935 65 G HN 0.321 nan 8.290 nan 0.000 0.534 66 I N 2.433 123.015 120.570 0.020 0.000 2.529 66 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 66 I C -1.580 174.544 176.117 0.013 0.000 1.082 66 I CA -1.371 59.939 61.300 0.016 0.000 1.406 66 I CB 0.997 38.999 38.000 0.003 0.000 1.405 66 I HN 0.203 nan 8.210 nan 0.000 0.548 67 P HA 0.085 nan 4.420 nan 0.000 0.268 67 P C -1.091 176.205 177.300 -0.007 0.000 1.204 67 P CA -0.121 62.999 63.100 0.033 0.000 0.768 67 P CB 0.364 32.094 31.700 0.050 0.000 0.842 68 K N 2.331 122.701 120.400 -0.050 0.000 2.174 68 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 68 K C 0.121 176.561 176.600 -0.266 0.000 1.015 68 K CA -0.746 55.435 56.287 -0.177 0.000 0.933 68 K CB 0.774 33.117 32.500 -0.262 0.000 1.025 68 K HN 0.432 nan 8.250 nan 0.000 0.463 69 L N 3.273 124.358 121.223 -0.229 0.000 2.426 69 L HA 0.107 4.447 4.340 -0.000 0.000 0.271 69 L C -0.910 175.754 176.870 -0.342 0.000 1.169 69 L CA -0.191 54.546 54.840 -0.171 0.000 0.836 69 L CB 0.237 42.235 42.059 -0.102 0.000 1.112 69 L HN 0.545 nan 8.230 nan 0.000 0.465 70 Y N 3.587 123.814 120.300 -0.122 0.000 2.402 70 Y HA 0.322 4.872 4.550 0.000 0.000 0.332 70 Y C -0.133 175.618 175.900 -0.248 0.000 0.960 70 Y CA -0.592 57.372 58.100 -0.227 0.000 1.228 70 Y CB 1.510 39.843 38.460 -0.212 0.000 1.120 70 Y HN 0.142 nan 8.280 nan 0.000 0.491 71 V N 5.012 124.813 119.914 -0.188 0.000 2.311 71 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 71 V C -0.415 175.570 176.094 -0.181 0.000 1.022 71 V CA -1.286 60.931 62.300 -0.138 0.000 0.830 71 V CB 0.897 32.667 31.823 -0.088 0.000 1.012 71 V HN 0.591 nan 8.190 nan 0.000 0.452 72 K N 5.291 125.641 120.400 -0.083 0.000 2.250 72 K HA 0.412 4.732 4.320 -0.000 0.000 0.285 72 K C -0.802 175.842 176.600 0.073 0.000 1.097 72 K CA -0.551 55.774 56.287 0.063 0.000 0.913 72 K CB 0.732 33.329 32.500 0.161 0.000 1.179 72 K HN 0.300 nan 8.250 nan 0.000 0.462 73 L N 3.207 124.464 121.223 0.055 0.000 2.265 73 L HA 0.201 4.541 4.340 -0.000 0.000 0.288 73 L C -0.365 176.513 176.870 0.012 0.000 1.058 73 L CA 0.180 55.030 54.840 0.017 0.000 0.809 73 L CB 0.972 42.960 42.059 -0.118 0.000 1.179 73 L HN 0.563 nan 8.230 nan 0.000 0.429 74 Q N 4.134 124.011 119.800 0.129 0.000 2.397 74 Q HA 0.366 4.706 4.340 -0.000 0.000 0.260 74 Q C -1.528 174.690 176.000 0.364 0.000 1.002 74 Q CA -0.541 55.358 55.803 0.159 0.000 0.716 74 Q CB 1.754 30.562 28.738 0.117 0.000 1.258 74 Q HN 0.358 nan 8.270 nan 0.000 0.477 75 Y N 0.523 120.842 120.300 0.031 0.000 2.387 75 Y HA 0.380 4.930 4.550 0.000 0.000 0.330 75 Y C 0.663 176.580 175.900 0.028 0.000 1.133 75 Y CA -2.154 55.963 58.100 0.029 0.000 1.152 75 Y CB 0.896 39.373 38.460 0.028 0.000 1.215 75 Y HN 0.616 nan 8.280 nan 0.000 0.466 76 C N 2.340 121.737 119.300 0.162 0.000 2.398 76 C HA 0.498 4.958 4.460 -0.000 0.000 0.364 76 C C 1.746 176.796 174.990 0.100 0.000 1.219 76 C CA -0.964 58.114 59.018 0.100 0.000 2.312 76 C CB -0.598 27.174 27.740 0.054 0.000 2.428 76 C HN 0.801 nan 8.230 nan 0.000 0.564 77 I N 2.635 123.253 120.570 0.081 0.000 2.053 77 I HA -0.214 3.956 4.170 -0.000 0.000 0.236 77 I C 2.587 178.743 176.117 0.065 0.000 1.038 77 I CA 2.253 63.597 61.300 0.074 0.000 1.304 77 I CB -1.922 36.109 38.000 0.052 0.000 1.023 77 I HN 0.811 nan 8.210 nan 0.000 0.395 78 S N 0.556 116.282 115.700 0.043 0.000 2.426 78 S HA -0.356 4.114 4.470 -0.000 0.000 0.253 78 S C 2.093 176.715 174.600 0.037 0.000 1.104 78 S CA 2.433 60.651 58.200 0.029 0.000 1.158 78 S CB -1.173 62.034 63.200 0.011 0.000 1.043 78 S HN 0.833 nan 8.310 nan 0.000 0.443 79 C N 0.707 120.022 119.300 0.026 0.000 2.611 79 C HA 0.678 5.138 4.460 -0.000 0.000 0.282 79 C C 2.708 177.724 174.990 0.042 0.000 1.321 79 C CA -0.065 58.970 59.018 0.029 0.000 1.747 79 C CB -1.213 26.499 27.740 -0.046 0.000 2.124 79 C HN 0.518 nan 8.230 nan 0.000 0.531 80 A N 2.308 125.170 122.820 0.070 0.000 1.884 80 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 80 A C 1.919 179.602 177.584 0.165 0.000 1.197 80 A CA 2.462 54.629 52.037 0.217 0.000 0.637 80 A CB -0.764 18.397 19.000 0.268 0.000 0.827 80 A HN 0.636 nan 8.150 nan 0.000 0.450 81 I N -1.441 119.201 120.570 0.120 0.000 2.032 81 I HA -0.311 3.859 4.170 -0.000 0.000 0.231 81 I C 2.376 178.548 176.117 0.092 0.000 1.035 81 I CA 2.134 63.492 61.300 0.097 0.000 1.312 81 I CB -0.942 37.112 38.000 0.090 0.000 1.041 81 I HN 0.608 nan 8.210 nan 0.000 0.390 82 H N 0.241 119.324 119.070 0.021 0.000 2.450 82 H HA -0.236 4.320 4.556 -0.000 0.000 0.291 82 H C 1.833 177.169 175.328 0.013 0.000 1.128 82 H CA 1.830 57.883 56.048 0.009 0.000 1.203 82 H CB -0.274 29.484 29.762 -0.007 0.000 1.356 82 H HN 0.257 nan 8.280 nan 0.000 0.503 83 S N 0.051 115.680 115.700 -0.119 0.000 2.871 83 S HA 0.109 4.579 4.470 -0.000 0.000 0.254 83 S C 0.465 175.039 174.600 -0.043 0.000 1.088 83 S CA 0.134 58.251 58.200 -0.138 0.000 1.166 83 S CB -0.650 62.531 63.200 -0.032 0.000 0.826 83 S HN 0.505 nan 8.310 nan 0.000 0.471 84 R N -1.112 119.345 120.500 -0.072 0.000 4.018 84 R HA -0.154 4.186 4.340 -0.000 0.000 0.412 84 R C -0.022 176.292 176.300 0.022 0.000 1.112 84 R CA 0.843 56.929 56.100 -0.023 0.000 1.358 84 R CB -2.669 27.612 30.300 -0.032 0.000 1.925 84 R HN 0.411 nan 8.270 nan 0.000 0.561 85 V N 2.281 122.236 119.914 0.068 0.000 2.405 85 V HA 0.190 4.310 4.120 -0.000 0.000 0.264 85 V C 0.627 176.758 176.094 0.061 0.000 1.048 85 V CA 0.313 62.658 62.300 0.076 0.000 0.966 85 V CB 1.218 33.131 31.823 0.150 0.000 1.015 85 V HN 0.180 nan 8.190 nan 0.000 0.477 86 V N 5.900 125.833 119.914 0.033 0.000 3.411 86 V HA -0.169 3.951 4.120 -0.000 0.000 0.484 86 V C 0.273 176.386 176.094 0.031 0.000 0.682 86 V CA 0.360 62.677 62.300 0.029 0.000 2.023 86 V CB -0.812 31.034 31.823 0.038 0.000 2.468 86 V HN 0.968 nan 8.190 nan 0.000 0.502 87 R N 3.583 124.096 120.500 0.022 0.000 2.604 87 R HA 0.692 5.032 4.340 -0.000 0.000 0.287 87 R C -0.286 176.026 176.300 0.021 0.000 0.970 87 R CA -1.018 55.094 56.100 0.021 0.000 0.946 87 R CB 1.723 32.032 30.300 0.015 0.000 1.127 87 R HN 0.547 nan 8.270 nan 0.000 0.473 88 V N 3.506 123.434 119.914 0.023 0.000 2.539 88 V HA -0.085 4.035 4.120 -0.000 0.000 0.294 88 V C 0.834 176.937 176.094 0.016 0.000 0.994 88 V CA 0.711 63.024 62.300 0.021 0.000 1.169 88 V CB -0.914 30.922 31.823 0.021 0.000 0.898 88 V HN 0.576 nan 8.190 nan 0.000 0.471 89 R N 3.493 124.001 120.500 0.015 0.000 2.532 89 R HA 0.505 4.845 4.340 -0.000 0.000 0.272 89 R C 0.440 176.746 176.300 0.010 0.000 1.032 89 R CA -0.512 55.594 56.100 0.012 0.000 1.089 89 R CB 1.202 31.509 30.300 0.010 0.000 1.098 89 R HN 0.952 nan 8.270 nan 0.000 0.526 90 C N 0.667 119.972 119.300 0.009 0.000 2.705 90 C HA 0.366 4.826 4.460 -0.000 0.000 0.348 90 C C 2.170 177.164 174.990 0.007 0.000 1.386 90 C CA 0.104 59.127 59.018 0.008 0.000 2.361 90 C CB 0.067 27.810 27.740 0.006 0.000 2.486 90 C HN 0.959 nan 8.230 nan 0.000 0.728 91 A N 1.444 124.268 122.820 0.007 0.000 1.877 91 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 91 A C 1.813 179.401 177.584 0.006 0.000 1.301 91 A CA 2.756 54.797 52.037 0.006 0.000 0.699 91 A CB -1.364 17.639 19.000 0.005 0.000 0.844 91 A HN 0.997 nan 8.150 nan 0.000 0.464 92 E N 0.164 120.366 120.200 0.005 0.000 2.418 92 E HA -0.029 4.321 4.350 -0.000 0.000 0.197 92 E C 1.082 177.684 176.600 0.004 0.000 1.026 92 E CA 0.856 57.259 56.400 0.004 0.000 0.862 92 E CB -0.107 29.595 29.700 0.004 0.000 0.799 92 E HN 0.604 nan 8.360 nan 0.000 0.518 93 D N 0.511 120.914 120.400 0.005 0.000 2.355 93 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 93 D C 1.263 177.566 176.300 0.005 0.000 1.004 93 D CA 0.245 54.248 54.000 0.005 0.000 0.880 93 D CB 0.086 40.889 40.800 0.005 0.000 0.911 93 D HN 0.206 nan 8.370 nan 0.000 0.528 94 R N 0.299 120.802 120.500 0.006 0.000 2.235 94 R HA 0.078 4.418 4.340 -0.000 0.000 0.213 94 R C 1.777 178.080 176.300 0.006 0.000 1.059 94 R CA 0.454 56.559 56.100 0.007 0.000 0.997 94 R CB 0.185 30.490 30.300 0.008 0.000 0.884 94 R HN 0.030 nan 8.270 nan 0.000 0.462 95 R N 0.195 120.698 120.500 0.005 0.000 2.362 95 R HA 0.240 4.580 4.340 -0.000 0.000 0.227 95 R C 0.281 176.583 176.300 0.003 0.000 0.905 95 R CA -0.091 56.011 56.100 0.004 0.000 1.067 95 R CB 0.435 30.737 30.300 0.004 0.000 1.078 95 R HN 0.093 nan 8.270 nan 0.000 0.516 96 I N 2.182 122.754 120.570 0.003 0.000 2.556 96 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 96 I C 0.152 176.269 176.117 0.002 0.000 1.114 96 I CA 0.436 61.737 61.300 0.002 0.000 1.418 96 I CB 0.561 38.562 38.000 0.002 0.000 1.394 96 I HN -0.099 nan 8.210 nan 0.000 0.552 97 R N 6.719 127.219 120.500 0.000 0.000 2.439 97 R HA 0.509 4.849 4.340 -0.000 0.000 0.310 97 R C -0.816 175.483 176.300 -0.002 0.000 0.955 97 R CA -0.940 55.159 56.100 -0.001 0.000 0.853 97 R CB 1.577 31.876 30.300 -0.002 0.000 1.171 97 R HN 0.550 nan 8.270 nan 0.000 0.449 98 R N 1.820 122.319 120.500 -0.003 0.000 2.496 98 R HA -0.101 4.239 4.340 -0.000 0.000 0.326 98 R C -2.084 174.214 176.300 -0.002 0.000 1.032 98 R CA -0.114 55.984 56.100 -0.003 0.000 0.827 98 R CB -1.108 29.189 30.300 -0.004 0.000 2.368 98 R HN 0.611 nan 8.270 nan 0.000 0.490 99 P HA 0.000 nan 4.420 nan 0.000 0.216 99 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 99 P CB 0.000 31.700 31.700 -0.000 0.000 0.726