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 1kib_1_E DATA FIRST_RESID 1 DATA SEQUENCE GDVAAGASVF SANCAACHMG GRNVIVANKT LSKSDLAKYL KGFDDDAVAA DATA SEQUENCE VAYQVTNGKN AMPGFNGRLS PKQIEDVAAY VVDQAEKGW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 D N 1.269 121.682 120.400 0.022 0.000 2.137 2 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 2 D C 2.702 179.031 176.300 0.047 0.000 0.993 2 D CA 2.203 56.221 54.000 0.029 0.000 0.846 2 D CB -0.308 40.507 40.800 0.025 0.000 0.990 2 D HN 0.161 nan 8.370 nan 0.000 0.448 3 V N 1.542 121.490 119.914 0.055 0.000 2.295 3 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 3 V C 2.722 178.889 176.094 0.122 0.000 1.049 3 V CA 1.988 64.349 62.300 0.102 0.000 1.024 3 V CB -1.096 30.766 31.823 0.064 0.000 0.648 3 V HN 0.335 nan 8.190 nan 0.000 0.447 4 A N 0.108 122.968 122.820 0.067 0.000 1.940 4 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 4 A C 2.357 179.944 177.584 0.004 0.000 1.176 4 A CA 2.307 54.370 52.037 0.044 0.000 0.631 4 A CB -0.685 18.330 19.000 0.025 0.000 0.814 4 A HN 0.602 nan 8.150 nan 0.000 0.446 5 A N -0.833 121.988 122.820 0.002 0.000 1.970 5 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 5 A C 2.345 179.898 177.584 -0.052 0.000 1.170 5 A CA 1.423 53.449 52.037 -0.019 0.000 0.645 5 A CB -1.170 17.828 19.000 -0.003 0.000 0.816 5 A HN 0.719 nan 8.150 nan 0.000 0.447 6 G N -0.114 108.666 108.800 -0.033 0.000 2.450 6 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.220 6 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.220 6 G C 1.649 176.330 174.900 -0.366 0.000 1.130 6 G CA 1.384 46.445 45.100 -0.065 0.000 0.760 6 G HN 0.727 nan 8.290 nan 0.000 0.557 7 A N 0.947 123.451 122.820 -0.526 0.000 1.877 7 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 7 A C 2.733 180.112 177.584 -0.341 0.000 1.186 7 A CA 2.277 53.805 52.037 -0.848 0.000 0.620 7 A CB -0.661 18.130 19.000 -0.348 0.000 0.822 7 A HN 0.330 nan 8.150 nan 0.000 0.443 8 S N -0.161 115.439 115.700 -0.166 0.000 2.348 8 S HA -0.158 4.312 4.470 -0.000 0.000 0.221 8 S C 1.916 176.480 174.600 -0.060 0.000 1.033 8 S CA 1.541 59.697 58.200 -0.073 0.000 1.010 8 S CB -0.779 62.394 63.200 -0.044 0.000 0.891 8 S HN 0.357 nan 8.310 nan 0.000 0.442 9 V N 1.518 121.389 119.914 -0.072 0.000 2.282 9 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 9 V C 1.928 177.977 176.094 -0.075 0.000 1.057 9 V CA 2.099 64.361 62.300 -0.064 0.000 1.032 9 V CB -0.886 30.901 31.823 -0.061 0.000 0.645 9 V HN 0.431 nan 8.190 nan 0.000 0.447 10 F N 1.995 121.813 119.950 -0.221 0.000 2.095 10 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 10 F C 2.793 178.552 175.800 -0.068 0.000 1.104 10 F CA 1.986 59.891 58.000 -0.158 0.000 1.232 10 F CB -0.464 38.374 39.000 -0.270 0.000 0.987 10 F HN 0.262 nan 8.300 nan 0.000 0.475 11 S N 0.439 116.235 115.700 0.160 0.000 2.368 11 S HA -0.153 4.316 4.470 -0.000 0.000 0.225 11 S C 2.246 176.847 174.600 0.002 0.000 1.030 11 S CA 0.889 59.163 58.200 0.123 0.000 0.999 11 S CB -1.293 61.974 63.200 0.112 0.000 0.844 11 S HN 0.416 nan 8.310 nan 0.000 0.459 12 A N 2.172 124.981 122.820 -0.018 0.000 1.969 12 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 12 A C 1.839 179.403 177.584 -0.034 0.000 1.169 12 A CA 1.601 53.626 52.037 -0.020 0.000 0.635 12 A CB -0.590 18.403 19.000 -0.012 0.000 0.810 12 A HN 0.700 nan 8.150 nan 0.000 0.445 13 N N -2.927 115.714 118.700 -0.099 0.000 2.297 13 N HA 0.087 4.827 4.740 -0.000 0.000 0.208 13 N C 0.925 176.320 175.510 -0.192 0.000 1.176 13 N CA 0.748 53.747 53.050 -0.084 0.000 0.882 13 N CB 0.582 39.001 38.487 -0.113 0.000 1.134 13 N HN 0.432 nan 8.380 nan 0.000 0.489 14 C N -0.436 118.587 119.300 -0.461 0.000 2.800 14 C HA 0.477 4.937 4.460 -0.000 0.000 0.379 14 C C 2.602 177.278 174.990 -0.524 0.000 1.304 14 C CA -0.184 58.465 59.018 -0.615 0.000 1.960 14 C CB -0.590 26.427 27.740 -1.204 0.000 2.599 14 C HN 0.429 nan 8.230 nan 0.000 0.578 15 A N 1.651 124.178 122.820 -0.488 0.000 2.032 15 A HA -0.003 4.317 4.320 -0.000 0.000 0.221 15 A C 2.312 179.876 177.584 -0.033 0.000 1.165 15 A CA 2.105 54.113 52.037 -0.050 0.000 0.645 15 A CB -0.764 18.316 19.000 0.133 0.000 0.807 15 A HN 0.631 nan 8.150 nan 0.000 0.453 16 A N -1.180 121.595 122.820 -0.076 0.000 1.917 16 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 16 A C 2.119 179.643 177.584 -0.099 0.000 1.182 16 A CA 1.980 53.980 52.037 -0.062 0.000 0.633 16 A CB -0.986 17.983 19.000 -0.052 0.000 0.819 16 A HN 0.742 nan 8.150 nan 0.000 0.448 17 C N -2.617 116.577 119.300 -0.177 0.000 3.065 17 C HA 0.319 4.778 4.460 -0.000 0.000 0.285 17 C C 1.075 175.803 174.990 -0.437 0.000 1.257 17 C CA -0.309 58.518 59.018 -0.318 0.000 1.691 17 C CB -0.837 26.640 27.740 -0.439 0.000 2.089 17 C HN 0.639 nan 8.230 nan 0.000 0.630 18 H N -0.182 118.851 119.070 -0.061 0.000 2.549 18 H HA 0.292 4.848 4.556 -0.000 0.000 0.253 18 H C 0.264 175.632 175.328 0.066 0.000 1.170 18 H CA -0.199 55.836 56.048 -0.022 0.000 0.943 18 H CB -0.130 29.654 29.762 0.036 0.000 1.849 18 H HN 0.441 nan 8.280 nan 0.000 0.603 19 M N 0.170 119.842 119.600 0.120 0.000 2.250 19 M HA 0.124 4.604 4.480 -0.000 0.000 0.337 19 M C 1.157 177.483 176.300 0.043 0.000 1.161 19 M CA 1.488 56.879 55.300 0.151 0.000 1.088 19 M CB 0.398 33.049 32.600 0.085 0.000 1.639 19 M HN 0.651 nan 8.290 nan 0.000 0.447 20 G N 2.587 111.421 108.800 0.057 0.000 2.180 20 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 20 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 20 G C 0.817 175.476 174.900 -0.403 0.000 0.989 20 G CA 0.720 45.802 45.100 -0.030 0.000 0.692 20 G HN 1.878 nan 8.290 nan 0.000 0.526 21 G N -1.599 106.723 108.800 -0.797 0.000 2.148 21 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 21 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 21 G C 0.626 175.122 174.900 -0.673 0.000 0.981 21 G CA 1.381 45.535 45.100 -1.577 0.000 0.670 21 G HN 1.076 nan 8.290 nan 0.000 0.528 22 R N -0.644 119.679 120.500 -0.294 0.000 2.527 22 R HA 0.637 4.977 4.340 -0.000 0.000 0.236 22 R C 0.079 176.379 176.300 0.000 0.000 1.257 22 R CA -0.543 55.479 56.100 -0.130 0.000 1.088 22 R CB 0.292 30.538 30.300 -0.090 0.000 1.396 22 R HN 0.122 nan 8.270 nan 0.000 0.571 23 N N 0.017 118.702 118.700 -0.025 0.000 2.607 23 N HA 0.086 4.826 4.740 -0.000 0.000 0.271 23 N C 0.037 175.488 175.510 -0.098 0.000 1.142 23 N CA -0.094 52.925 53.050 -0.052 0.000 0.810 23 N CB 1.774 40.260 38.487 -0.000 0.000 1.306 23 N HN 0.317 nan 8.380 nan 0.000 0.536 24 V N 3.077 122.908 119.914 -0.139 0.000 2.759 24 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 24 V C 1.738 177.774 176.094 -0.098 0.000 1.080 24 V CA 1.110 63.346 62.300 -0.107 0.000 1.101 24 V CB -0.308 31.449 31.823 -0.109 0.000 0.698 24 V HN 0.566 nan 8.190 nan 0.000 0.477 25 I N -0.840 119.659 120.570 -0.118 0.000 2.522 25 I HA 0.044 4.214 4.170 -0.000 0.000 0.240 25 I C 0.906 176.978 176.117 -0.075 0.000 1.078 25 I CA 1.057 62.303 61.300 -0.091 0.000 1.422 25 I CB -0.060 37.882 38.000 -0.097 0.000 1.188 25 I HN -0.032 nan 8.210 nan 0.000 0.442 26 V N 2.013 121.879 119.914 -0.079 0.000 2.240 26 V HA 0.443 4.563 4.120 -0.000 0.000 0.265 26 V C 1.294 177.339 176.094 -0.081 0.000 1.073 26 V CA -0.140 62.113 62.300 -0.079 0.000 0.857 26 V CB -0.040 31.729 31.823 -0.090 0.000 1.114 26 V HN 0.391 nan 8.190 nan 0.000 0.469 27 A N 4.872 127.653 122.820 -0.066 0.000 1.899 27 A HA -0.303 4.017 4.320 -0.000 0.000 0.230 27 A C 1.979 179.531 177.584 -0.054 0.000 1.593 27 A CA 2.858 54.864 52.037 -0.053 0.000 0.728 27 A CB -0.640 18.336 19.000 -0.039 0.000 0.848 27 A HN 0.892 nan 8.150 nan 0.000 0.490 28 N N -0.829 117.828 118.700 -0.071 0.000 2.521 28 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 28 N C -0.194 175.232 175.510 -0.141 0.000 1.146 28 N CA 0.600 53.611 53.050 -0.064 0.000 0.893 28 N CB -0.013 38.450 38.487 -0.042 0.000 0.975 28 N HN 0.403 nan 8.380 nan 0.000 0.451 29 K N 1.926 122.213 120.400 -0.188 0.000 2.598 29 K HA 0.124 4.444 4.320 -0.000 0.000 0.226 29 K C 0.403 176.980 176.600 -0.039 0.000 1.156 29 K CA -0.122 56.034 56.287 -0.218 0.000 1.122 29 K CB 0.584 32.931 32.500 -0.256 0.000 1.739 29 K HN 0.321 nan 8.250 nan 0.000 0.472 30 T N -2.610 111.943 114.554 -0.002 0.000 2.852 30 T HA 0.375 4.725 4.350 -0.000 0.000 0.281 30 T C 0.993 175.670 174.700 -0.038 0.000 0.993 30 T CA -0.729 61.362 62.100 -0.015 0.000 0.933 30 T CB 0.675 69.515 68.868 -0.046 0.000 1.187 30 T HN 0.297 nan 8.240 nan 0.000 0.559 31 L N 1.609 122.761 121.223 -0.118 0.000 2.912 31 L HA 0.274 4.614 4.340 -0.000 0.000 0.240 31 L C 0.813 177.787 176.870 0.173 0.000 1.262 31 L CA -0.599 54.218 54.840 -0.038 0.000 1.058 31 L CB -0.541 41.466 42.059 -0.086 0.000 1.383 31 L HN 0.711 nan 8.230 nan 0.000 0.512 32 S N -1.722 114.031 115.700 0.088 0.000 2.586 32 S HA 0.215 4.685 4.470 -0.000 0.000 0.274 32 S C 1.021 175.667 174.600 0.076 0.000 1.281 32 S CA -0.782 57.519 58.200 0.168 0.000 1.035 32 S CB 2.353 65.615 63.200 0.103 0.000 0.962 32 S HN 0.207 nan 8.310 nan 0.000 0.512 33 K N 1.615 122.074 120.400 0.098 0.000 2.059 33 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 33 K C 2.156 178.766 176.600 0.016 0.000 1.050 33 K CA 2.061 58.390 56.287 0.070 0.000 0.927 33 K CB -0.664 31.921 32.500 0.142 0.000 0.714 33 K HN 0.775 nan 8.250 nan 0.000 0.447 34 S N 1.412 117.134 115.700 0.037 0.000 2.368 34 S HA -0.205 4.264 4.470 -0.000 0.000 0.226 34 S C 1.484 176.067 174.600 -0.028 0.000 1.044 34 S CA 1.964 60.173 58.200 0.016 0.000 1.062 34 S CB -0.537 62.681 63.200 0.029 0.000 0.931 34 S HN 0.383 nan 8.310 nan 0.000 0.440 35 D N 0.972 121.372 120.400 0.001 0.000 2.103 35 D HA 0.063 4.703 4.640 -0.000 0.000 0.199 35 D C 1.918 178.209 176.300 -0.016 0.000 0.978 35 D CA 0.357 54.396 54.000 0.065 0.000 0.829 35 D CB -0.529 40.380 40.800 0.181 0.000 0.981 35 D HN 0.095 nan 8.370 nan 0.000 0.464 36 L N 1.127 122.243 121.223 -0.178 0.000 2.043 36 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 36 L C 2.289 178.814 176.870 -0.574 0.000 1.075 36 L CA 1.454 55.994 54.840 -0.499 0.000 0.752 36 L CB -1.124 40.373 42.059 -0.937 0.000 0.891 36 L HN -0.023 nan 8.230 nan 0.000 0.432 37 A N -1.265 121.348 122.820 -0.345 0.000 1.898 37 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 37 A C 2.451 180.014 177.584 -0.034 0.000 1.181 37 A CA 1.801 53.874 52.037 0.060 0.000 0.620 37 A CB -0.447 18.660 19.000 0.178 0.000 0.819 37 A HN 0.383 nan 8.150 nan 0.000 0.442 38 K N -1.605 118.684 120.400 -0.185 0.000 2.002 38 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 38 K C 1.586 177.922 176.600 -0.440 0.000 1.048 38 K CA 2.021 58.067 56.287 -0.401 0.000 0.930 38 K CB -0.250 31.824 32.500 -0.709 0.000 0.714 38 K HN 0.636 nan 8.250 nan 0.000 0.438 39 Y N -0.214 120.075 120.300 -0.019 0.000 2.507 39 Y HA 0.224 4.774 4.550 0.000 0.000 0.263 39 Y C 0.598 176.503 175.900 0.009 0.000 1.093 39 Y CA -0.546 57.552 58.100 -0.003 0.000 1.285 39 Y CB 0.474 38.929 38.460 -0.008 0.000 1.115 39 Y HN -0.087 nan 8.280 nan 0.000 0.533 40 L N 2.374 123.666 121.223 0.115 0.000 2.331 40 L HA 0.177 4.517 4.340 -0.000 0.000 0.278 40 L C -0.189 176.769 176.870 0.147 0.000 1.106 40 L CA -0.577 54.333 54.840 0.116 0.000 0.824 40 L CB 0.523 42.613 42.059 0.051 0.000 1.142 40 L HN -0.056 nan 8.230 nan 0.000 0.443 41 K N 3.290 123.774 120.400 0.140 0.000 2.383 41 K HA 0.186 4.506 4.320 -0.000 0.000 0.286 41 K C 0.829 177.488 176.600 0.097 0.000 1.051 41 K CA 0.567 56.916 56.287 0.104 0.000 0.974 41 K CB 0.647 33.193 32.500 0.077 0.000 0.968 41 K HN 0.895 nan 8.250 nan 0.000 0.475 42 G N 3.060 111.911 108.800 0.086 0.000 2.143 42 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 42 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 42 G C 0.596 175.556 174.900 0.100 0.000 0.991 42 G CA 0.210 45.345 45.100 0.058 0.000 0.689 42 G HN 0.605 nan 8.290 nan 0.000 0.522 43 F N 1.373 121.331 119.950 0.013 0.000 2.216 43 F HA 0.040 4.567 4.527 -0.000 0.000 0.300 43 F C 1.986 177.790 175.800 0.007 0.000 1.085 43 F CA 2.032 60.044 58.000 0.019 0.000 1.326 43 F CB 0.089 39.107 39.000 0.031 0.000 1.027 43 F HN 0.201 nan 8.300 nan 0.000 0.497 44 D N 0.058 120.410 120.400 -0.080 0.000 2.183 44 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 44 D C 1.805 178.005 176.300 -0.168 0.000 0.969 44 D CA 1.226 55.130 54.000 -0.160 0.000 0.842 44 D CB -0.249 40.532 40.800 -0.032 0.000 0.957 44 D HN 0.414 nan 8.370 nan 0.000 0.484 45 D N 0.218 120.552 120.400 -0.111 0.000 2.107 45 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 45 D C 0.400 176.633 176.300 -0.111 0.000 0.978 45 D CA 0.923 54.869 54.000 -0.090 0.000 0.852 45 D CB 0.299 41.068 40.800 -0.053 0.000 1.008 45 D HN 0.062 nan 8.370 nan 0.000 0.458 46 D N -0.702 119.634 120.400 -0.106 0.000 2.358 46 D HA 0.362 5.002 4.640 -0.000 0.000 0.253 46 D C 0.518 176.760 176.300 -0.097 0.000 1.288 46 D CA -0.337 53.606 54.000 -0.095 0.000 0.950 46 D CB 1.366 42.141 40.800 -0.042 0.000 1.197 46 D HN -0.058 nan 8.370 nan 0.000 0.550 47 A N 2.815 125.501 122.820 -0.223 0.000 1.859 47 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 47 A C 2.166 179.804 177.584 0.089 0.000 1.209 47 A CA 2.027 53.938 52.037 -0.210 0.000 0.639 47 A CB -0.753 18.028 19.000 -0.366 0.000 0.835 47 A HN 0.448 nan 8.150 nan 0.000 0.450 48 V N -0.082 119.860 119.914 0.048 0.000 2.231 48 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 48 V C 3.086 179.243 176.094 0.106 0.000 1.058 48 V CA 2.539 64.891 62.300 0.085 0.000 1.022 48 V CB -1.588 30.263 31.823 0.047 0.000 0.640 48 V HN 0.711 nan 8.190 nan 0.000 0.445 49 A N -0.030 122.836 122.820 0.077 0.000 1.903 49 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 49 A C 2.457 180.127 177.584 0.144 0.000 1.191 49 A CA 2.934 55.027 52.037 0.093 0.000 0.638 49 A CB -1.108 17.922 19.000 0.050 0.000 0.823 49 A HN 0.700 nan 8.150 nan 0.000 0.451 50 A N -0.658 122.248 122.820 0.143 0.000 1.873 50 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 50 A C 2.280 180.012 177.584 0.247 0.000 1.193 50 A CA 2.311 54.466 52.037 0.196 0.000 0.629 50 A CB -1.231 17.920 19.000 0.252 0.000 0.826 50 A HN 0.556 nan 8.150 nan 0.000 0.447 51 V N -0.122 119.932 119.914 0.234 0.000 2.255 51 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 51 V C 3.075 179.268 176.094 0.165 0.000 1.051 51 V CA 2.129 64.544 62.300 0.191 0.000 1.018 51 V CB -1.562 30.372 31.823 0.186 0.000 0.641 51 V HN 0.660 nan 8.190 nan 0.000 0.445 52 A N -0.724 122.192 122.820 0.158 0.000 1.903 52 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 52 A C 2.187 179.860 177.584 0.148 0.000 1.191 52 A CA 2.517 54.633 52.037 0.132 0.000 0.638 52 A CB -0.952 18.122 19.000 0.123 0.000 0.823 52 A HN 0.667 nan 8.150 nan 0.000 0.451 53 Y N 0.274 120.618 120.300 0.073 0.000 2.128 53 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 53 Y C 2.639 178.587 175.900 0.079 0.000 1.154 53 Y CA 2.584 60.727 58.100 0.071 0.000 1.149 53 Y CB -0.571 37.930 38.460 0.068 0.000 0.976 53 Y HN 0.478 nan 8.280 nan 0.000 0.505 54 Q N -0.101 119.786 119.800 0.146 0.000 2.030 54 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 54 Q C 2.150 178.170 176.000 0.033 0.000 0.986 54 Q CA 2.851 58.698 55.803 0.073 0.000 0.843 54 Q CB -0.654 28.163 28.738 0.130 0.000 0.904 54 Q HN 0.387 nan 8.270 nan 0.000 0.420 55 V N 0.351 120.301 119.914 0.061 0.000 2.324 55 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 55 V C 2.244 178.412 176.094 0.124 0.000 1.060 55 V CA 2.265 64.611 62.300 0.077 0.000 1.042 55 V CB -1.179 30.645 31.823 0.002 0.000 0.650 55 V HN 0.540 nan 8.190 nan 0.000 0.450 56 T N 0.360 114.930 114.554 0.026 0.000 2.737 56 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 56 T C 1.592 176.259 174.700 -0.056 0.000 1.038 56 T CA 1.646 63.745 62.100 -0.001 0.000 1.144 56 T CB -0.283 68.551 68.868 -0.056 0.000 0.866 56 T HN 0.525 nan 8.240 nan 0.000 0.434 57 N N 0.595 119.189 118.700 -0.177 0.000 2.325 57 N HA 0.251 4.991 4.740 -0.000 0.000 0.182 57 N C 1.193 176.653 175.510 -0.084 0.000 1.088 57 N CA 0.647 53.590 53.050 -0.178 0.000 0.879 57 N CB 0.576 38.849 38.487 -0.357 0.000 0.983 57 N HN 0.526 nan 8.380 nan 0.000 0.471 58 G N 1.581 110.368 108.800 -0.022 0.000 2.796 58 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 58 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 58 G C -0.611 174.297 174.900 0.013 0.000 1.381 58 G CA -0.213 44.903 45.100 0.027 0.000 0.867 58 G HN 0.386 nan 8.290 nan 0.000 0.552 59 K N 0.269 120.686 120.400 0.027 0.000 2.578 59 K HA 0.343 4.663 4.320 -0.000 0.000 0.263 59 K C 0.737 177.349 176.600 0.020 0.000 0.973 59 K CA -0.004 56.300 56.287 0.029 0.000 0.909 59 K CB 0.262 32.793 32.500 0.052 0.000 1.326 59 K HN 1.071 nan 8.250 nan 0.000 0.440 60 N N 1.162 119.868 118.700 0.010 0.000 1.188 60 N HA -0.355 4.385 4.740 -0.000 0.000 0.128 60 N C 0.990 176.494 175.510 -0.009 0.000 0.759 60 N CA 2.042 55.091 53.050 -0.001 0.000 0.905 60 N CB -1.452 37.033 38.487 -0.003 0.000 1.156 60 N HN 0.687 nan 8.380 nan 0.000 0.553 61 A N 0.739 123.551 122.820 -0.014 0.000 2.024 61 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 61 A C 1.360 178.933 177.584 -0.018 0.000 1.164 61 A CA 1.468 53.491 52.037 -0.023 0.000 0.643 61 A CB -0.274 18.707 19.000 -0.032 0.000 0.806 61 A HN 0.513 nan 8.150 nan 0.000 0.451 62 M N 2.028 121.632 119.600 0.007 0.000 2.146 62 M HA 0.241 4.721 4.480 -0.000 0.000 0.352 62 M C -2.362 173.951 176.300 0.021 0.000 1.343 62 M CA -2.305 53.019 55.300 0.040 0.000 1.115 62 M CB 1.159 33.820 32.600 0.101 0.000 1.657 62 M HN 0.026 nan 8.290 nan 0.000 0.471 63 P HA 0.262 nan 4.420 nan 0.000 0.274 63 P C -0.440 176.800 177.300 -0.101 0.000 1.246 63 P CA -0.249 62.777 63.100 -0.123 0.000 0.795 63 P CB 0.697 32.245 31.700 -0.254 0.000 1.006 64 G N -0.288 108.431 108.800 -0.135 0.000 2.462 64 G HA2 0.464 4.424 3.960 -0.000 0.000 0.319 64 G HA3 0.464 4.424 3.960 -0.000 0.000 0.319 64 G C -0.750 174.051 174.900 -0.165 0.000 1.171 64 G CA -0.548 44.545 45.100 -0.011 0.000 0.920 64 G HN 0.333 nan 8.290 nan 0.000 0.499 65 F N -0.077 119.853 119.950 -0.034 0.000 2.735 65 F HA 0.218 4.745 4.527 -0.001 0.000 0.304 65 F C 1.808 177.594 175.800 -0.023 0.000 1.119 65 F CA -0.916 57.069 58.000 -0.025 0.000 1.280 65 F CB 0.118 39.106 39.000 -0.018 0.000 0.994 65 F HN 0.484 nan 8.300 nan 0.000 0.520 66 N N 1.283 120.033 118.700 0.083 0.000 2.049 66 N HA -0.204 4.536 4.740 -0.000 0.000 0.198 66 N C 2.282 177.815 175.510 0.038 0.000 1.030 66 N CA 2.300 55.377 53.050 0.046 0.000 0.870 66 N CB -0.381 38.108 38.487 0.005 0.000 1.045 66 N HN 0.327 nan 8.380 nan 0.000 0.434 67 G N -0.651 108.156 108.800 0.012 0.000 2.408 67 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 67 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 67 G C 1.624 176.538 174.900 0.024 0.000 1.156 67 G CA 0.211 45.316 45.100 0.009 0.000 0.793 67 G HN 0.268 nan 8.290 nan 0.000 0.535 68 R N -1.099 119.422 120.500 0.035 0.000 2.075 68 R HA 0.077 4.417 4.340 -0.000 0.000 0.232 68 R C 0.088 176.448 176.300 0.100 0.000 1.126 68 R CA 0.365 56.504 56.100 0.065 0.000 0.963 68 R CB -0.273 30.073 30.300 0.077 0.000 0.858 68 R HN 0.205 nan 8.270 nan 0.000 0.435 69 L N 0.455 121.759 121.223 0.135 0.000 2.344 69 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 69 L C 0.226 177.135 176.870 0.064 0.000 1.035 69 L CA -0.332 54.567 54.840 0.097 0.000 0.807 69 L CB 1.676 43.795 42.059 0.100 0.000 1.237 69 L HN 0.065 nan 8.230 nan 0.000 0.442 70 S N 1.748 117.475 115.700 0.044 0.000 2.601 70 S HA 0.384 4.854 4.470 -0.000 0.000 0.271 70 S C -1.981 172.640 174.600 0.036 0.000 1.305 70 S CA -0.974 57.247 58.200 0.035 0.000 1.022 70 S CB 0.769 63.984 63.200 0.026 0.000 0.940 70 S HN 0.501 nan 8.310 nan 0.000 0.525 71 P HA -0.197 nan 4.420 nan 0.000 0.216 71 P C 1.507 178.828 177.300 0.034 0.000 1.154 71 P CA 1.370 64.493 63.100 0.037 0.000 0.865 71 P CB 0.065 31.785 31.700 0.035 0.000 0.789 72 K N 0.074 120.491 120.400 0.029 0.000 2.009 72 K HA -0.244 4.075 4.320 -0.000 0.000 0.210 72 K C 2.168 178.782 176.600 0.025 0.000 1.049 72 K CA 1.792 58.094 56.287 0.026 0.000 0.929 72 K CB -0.485 32.027 32.500 0.021 0.000 0.714 72 K HN 0.102 nan 8.250 nan 0.000 0.440 73 Q N 0.284 120.097 119.800 0.021 0.000 2.135 73 Q HA -0.157 4.182 4.340 -0.000 0.000 0.204 73 Q C 2.166 178.172 176.000 0.010 0.000 0.981 73 Q CA 1.828 57.638 55.803 0.013 0.000 0.856 73 Q CB -0.120 28.625 28.738 0.011 0.000 0.902 73 Q HN 0.460 nan 8.270 nan 0.000 0.425 74 I N 0.257 120.839 120.570 0.019 0.000 2.252 74 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 74 I C 2.217 178.357 176.117 0.039 0.000 1.102 74 I CA 0.960 62.272 61.300 0.019 0.000 1.385 74 I CB -0.384 37.637 38.000 0.035 0.000 1.064 74 I HN 0.232 nan 8.210 nan 0.000 0.414 75 E N 1.148 121.374 120.200 0.044 0.000 2.023 75 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 75 E C 1.787 178.422 176.600 0.058 0.000 1.003 75 E CA 1.681 58.112 56.400 0.052 0.000 0.809 75 E CB -0.144 29.582 29.700 0.043 0.000 0.755 75 E HN 0.430 nan 8.360 nan 0.000 0.449 76 D N 0.422 120.851 120.400 0.048 0.000 2.126 76 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 76 D C 1.968 178.322 176.300 0.090 0.000 1.001 76 D CA 0.903 54.936 54.000 0.055 0.000 0.841 76 D CB -0.588 40.231 40.800 0.032 0.000 0.949 76 D HN 0.034 nan 8.370 nan 0.000 0.446 77 V N 0.546 120.507 119.914 0.079 0.000 2.427 77 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 77 V C 2.153 178.376 176.094 0.216 0.000 1.051 77 V CA 2.113 64.497 62.300 0.140 0.000 1.048 77 V CB -0.479 31.383 31.823 0.064 0.000 0.666 77 V HN 0.216 nan 8.190 nan 0.000 0.456 78 A N -0.069 122.837 122.820 0.142 0.000 1.902 78 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 78 A C 2.452 180.121 177.584 0.141 0.000 1.181 78 A CA 2.122 54.246 52.037 0.145 0.000 0.623 78 A CB -1.060 18.008 19.000 0.114 0.000 0.818 78 A HN 0.811 nan 8.150 nan 0.000 0.443 79 A N -1.337 121.553 122.820 0.117 0.000 1.908 79 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 79 A C 2.147 179.778 177.584 0.078 0.000 1.181 79 A CA 1.812 53.898 52.037 0.082 0.000 0.627 79 A CB -0.857 18.185 19.000 0.069 0.000 0.818 79 A HN 0.799 nan 8.150 nan 0.000 0.445 80 Y N 0.711 121.004 120.300 -0.011 0.000 2.114 80 Y HA -0.192 4.359 4.550 0.001 0.000 0.284 80 Y C 2.337 178.159 175.900 -0.130 0.000 1.143 80 Y CA 2.059 60.117 58.100 -0.069 0.000 1.135 80 Y CB -0.559 37.884 38.460 -0.027 0.000 0.980 80 Y HN 0.054 nan 8.280 nan 0.000 0.499 81 V N -0.344 119.602 119.914 0.053 0.000 2.282 81 V HA -0.382 3.738 4.120 -0.000 0.000 0.249 81 V C 2.395 178.410 176.094 -0.132 0.000 1.057 81 V CA 2.004 64.301 62.300 -0.005 0.000 1.032 81 V CB -1.157 30.822 31.823 0.260 0.000 0.645 81 V HN 0.415 nan 8.190 nan 0.000 0.447 82 V N 0.442 120.344 119.914 -0.019 0.000 2.255 82 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 82 V C 2.319 178.328 176.094 -0.140 0.000 1.051 82 V CA 2.528 64.835 62.300 0.012 0.000 1.018 82 V CB -0.825 31.038 31.823 0.066 0.000 0.641 82 V HN 0.668 nan 8.190 nan 0.000 0.445 83 D N -0.745 119.526 120.400 -0.216 0.000 2.123 83 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 83 D C 2.263 178.285 176.300 -0.463 0.000 0.992 83 D CA 1.308 55.143 54.000 -0.276 0.000 0.833 83 D CB -0.059 40.596 40.800 -0.242 0.000 0.954 83 D HN 0.321 nan 8.370 nan 0.000 0.455 84 Q N -0.380 118.945 119.800 -0.790 0.000 2.167 84 Q HA -0.016 4.323 4.340 -0.000 0.000 0.202 84 Q C 2.178 177.475 176.000 -1.172 0.000 0.970 84 Q CA 1.214 56.288 55.803 -1.215 0.000 0.855 84 Q CB -0.308 27.142 28.738 -2.147 0.000 0.911 84 Q HN 0.422 nan 8.270 nan 0.000 0.438 85 A N 0.941 123.308 122.820 -0.755 0.000 1.968 85 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 85 A C 1.933 179.427 177.584 -0.150 0.000 1.169 85 A CA 0.935 52.799 52.037 -0.289 0.000 0.638 85 A CB -0.129 18.906 19.000 0.058 0.000 0.812 85 A HN 0.159 nan 8.150 nan 0.000 0.446 86 E N -0.057 120.044 120.200 -0.164 0.000 2.106 86 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 86 E C 1.893 178.425 176.600 -0.115 0.000 0.984 86 E CA 0.992 57.336 56.400 -0.093 0.000 0.806 86 E CB -0.127 29.516 29.700 -0.096 0.000 0.750 86 E HN 0.505 nan 8.360 nan 0.000 0.458 87 K N -0.297 119.986 120.400 -0.195 0.000 2.166 87 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 87 K C 0.856 177.384 176.600 -0.120 0.000 1.052 87 K CA 1.214 57.408 56.287 -0.156 0.000 0.969 87 K CB 0.537 32.922 32.500 -0.193 0.000 0.761 87 K HN 0.231 nan 8.250 nan 0.000 0.459 88 G N 0.295 108.995 108.800 -0.167 0.000 2.157 88 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.118 88 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.118 88 G C -0.596 174.360 174.900 0.093 0.000 1.032 88 G CA -0.177 44.916 45.100 -0.010 0.000 0.697 88 G HN 0.238 nan 8.290 nan 0.000 0.495 89 W N 0.000 121.247 121.300 -0.089 0.000 2.388 89 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 89 W CA 0.000 57.291 57.345 -0.091 0.000 1.226 89 W CB 0.000 29.417 29.460 -0.072 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535